# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-30T17:36:45+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P m n 21' AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1005014","7.2481","0.0003","6.2728","0.0003","5.6493","0.0002","90","","90","","90","","256.9","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Sodium trioxonitridotungstate","","- N Na3 O3 W -","- N Na3 O3 W -","- N2 Na6 O6 W2 -","2","0.5","","Elder, S H; DiSalvo, F J; Parise, J B; Hriljac, J A; Richardsen, J W, jr.","The synthesis and structural characterization of Na~3~WO~3~N","Journal of Solid State Chemistry","1994","108","","73","79","10.1006/jssc.1994.1011","","","","","","0.0286","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1007079","5.55","","8.85","","4.805","","90","","90","","90","","236","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Ammonium cobalt phosphate hydrate","","- Co H6 N O5 P -","- Co H6 N O5 P -","- Co2 H12 N2 O10 P2 -","2","0.5","","Tranqui, D; Durif, A; Guitel, J C; Averbuch-Pouchot, M T","Structure cristalline des composes du type N H~4~ M(II) P O~4~ (H~2~ O)","Bulletin de la Societe Chimique de France (Vol=Year)","1968","1968","","1759","1760","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1007254","5.55","","8.85","","4.805","","90","","90","","90","","236","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Ammonium cobalt phosphate hydrate","","- Co H6 N O5 P -","- Co H6 N O5 P -","- Co2 H12 N2 O10 P2 -","2","0.5","","Tranqui, D; Durif, A; Guitel, J C; Averbuch-Pouchot, M T","Contribution a l'etude des phosphates ammoniaco-metalliques monohydrates: II. Structure cristalline du phosphate de cobalt-ammonium monohydrate: Co N H4 P O4, H2 O","Bulletin de la Societe Francaise de Mineralogie et de Cristallographie (72,1949-100,1977)","1968","91","","10","12","","","","","","","0.01","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1010665","18.05","","8.1","","6.95","","90","","90","","90","","1016.1","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Carbonatotetraamminecobalt(III) chlorate(VII)","","- Cl Co H12 N4 O7 -","","","4","1","","Strock, L W","Crystallography and X-Ray study of carbonato tetrammine cobalti perchlorate Co C O~3~ (N H~3~)~4~ Cl O~4~","Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)","1933","86","","270","279","","","","","","","","","","","","","","","","","","","","","","","278158","2022-09-26","15:28:11",""
"1011126","11.48","0.01","4.36","0.005","3.55","0.005","90","","90","","90","","177.7","","","","","","","","","","","","synthetic from melt","2","P m n 21","P 2ac -2","31","","Vanadium oxide","Shcherbianite","- O5 V2 -","- O5 V2 -","- O10 V4 -","2","0.5","","Ketelaar, J A A","Die Kristallstruktur des Vanadinpentoxyds","Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)","1936","95","","9","27","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1011174","11.48","0.01","4.36","0.005","3.555","0.005","90","","90","","90","","177.9","","","","","","","","","","","","synthetic from melt","2","P m n 21","P 2ac -2","31","","Vanadium oxide","Shcherbianite","- O5 V2 -","- O5 V2 -","- O10 V4 -","2","0.5","","Ketelaar, J A A","Crystal structure and shape of colloidal particles of vanadium pentoxide","Nature (London)","1936","137","","316","316","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1011225","11.48","0.01","4.36","0.05","3.555","0.005","90","","90","","90","","177.9","","","","","","","","","","","","synthetic from melt","2","P m n 21","P 2ac -2","31","","Vanadium oxide","Shcherbianite","- O5 V2 -","- O5 V2 -","- O10 V4 -","2","0.5","","Ketelaar, J A A","Kristalstructuur en colloidchemische Eigenschappen van Vanadiumpentoxyd","Chemisch Weekblad","1936","33","","51","57","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1011291","11.503","0.01","4.369","0.005","3.557","0.005","90","","90","","90","","178.8","","","","","","","","","","","","synthetic from melt","2","P m n 21","P 2ac -2","31","","Vanadium oxide","Shcherbianite","- O5 V2 -","- O5 V2 -","- O10 V4 -","2","0.5","","Ketelaar, J A A","Die Kristallstruktur des Vanadiumpentoxyds","Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)","1936","95","","9","27","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100663","13.5608","0.0008","7.2782","0.0009","8.6423","0.0005","90","","90","","90","","853","0.1","293.2","","","","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C16 H24 Cl N3 S Zn -","- C16 H24 Cl N3 S Zn -","- C32 H48 Cl2 N6 S2 Zn2 -","2","0.5","","Kurosaki, Hiromasa; Tawada, Toshiaki; Kawasoe, Satomi; Ohashi, Yoko; Goto, Masafumi","Crystal Structure of Chloro{N-mercaptoethyl[bis(6-methyl-2-pyridylmethyl)amine]}zinc(II) complex","Analytical Sciences: X-ray Structure Analysis Online","2003","19","","x27","x28","10.2116/analscix.19.x27","","","0.7107","MoKα","","","0.0534","","","","0.0308","","","","","","320.49","","","","has coordinates","175153","2020-10-21","18:00:00",""
"1100688","18.381","0.004","6.1799","0.0012","6.1865","0.0012","90","","90","","90","","702.7","0.2","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","2,3-bis(4-methylphenyl)tetrazolidine-5-thione","","- C15 H16 N4 S -","- C15 H16 N4 S -","- C30 H32 N8 S2 -","2","0.5","","Zhao, Pu Su; Jian, Fang Fang; Xiao, Hai Lian; Hou, Yu Xia","A Novel Synthesis and Crystal Structure of 2,3-Substituted-1,4-2H-tetrazolthione","Bulletin of the Korean Chemical Society","2004","25","12","1935","1936","10.5012/bkcs.2004.25.12.1935","","","0.71073","MoKα","","0.1207","0.1089","","","0.3064","0.3127","","","","","","1.219","","","","has coordinates","176838","2020-10-21","18:00:00",""
"1100937","14.3655","0.0019","8.8715","0.0012","8.4647","0.0016","90","","90","","90","","1078.8","0.3","173","2","173","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C16 H31 K N O6 P -","- C16 H31 K N O6 P -","- C32 H62 K2 N2 O12 P2 -","2","0.5","","Becker, Gerd; Brombach, Heike; Horner, Stephen T.; Niecke, Edgar; Schwarz, Wolfgang; Streubel, Rainer; Würthwein, Ernst-Ulrich","Synthesis and Structure of K^+^[^i^PrN=C=P]^-^, a 1-Aza-3λ^3^-phospha-3-allenide","Inorganic Chemistry","2005","44","9","3080","3086","10.1021/ic048162+","","","0.71073","MoKα","","0.0533","0.0369","","","0.0904","0.0994","","","","","","0.984","","","","has coordinates","277831","2022-09-14","14:31:32",""
"1509055","4.758","","24.86","","6.397","","90","","90","","90","","756.662","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Silver zinc strontium (0.9/0.1/1)","","- Ag0.9 Sr Zn0.1 -","- Ag0.9 Sr Zn0.1 -","- Ag10.8 Sr12 Zn1.2 -","12","3","","Merlo, F.; Fornasini, M.L.","The pseudobinary systems Sr Ag1-x Znx, Ca Cu1-x Gax and Ca Cu1-x Gex and their use for testing structural maps","Journal of the Less-Common Metals","1986","119","","45","61","10.1016/0022-5088(86)90195-5","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509179","8.275","","7.0815","","6.7214","","90","","90","","90","","393.87","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Cd2 (Ag0.5 Ga0.5)2 S2 Se2","","- Ag Cd2 Ga S2 Se2 -","- Ag Cd2 Ga S2 Se2 -","- Ag2 Cd4 Ga2 S4 Se4 -","2","0.5","","Husak, O.A.; Parasyuk, O.V.; Olekseyuk, I.D.; Gulay, L.D.","The Ag Ga S2 + 2(Cd Se) <=> Ag Ga Se2 + 2(Cd S) system","Journal of Alloys Compd.","2004","367","","25","35","10.1016/j.jallcom.2003.08.006","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509180","8.4049","","7.1934","","6.8434","","90","","90","","90","","413.751","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","(Ag Ga) Cd2 Se4","","- Ag Cd2 Ga Se4 -","- Ag Cd2 Ga Se4 -","- Ag2 Cd4 Ga2 Se8 -","2","0.5","","Olekseyuk, I.D.; Gulay, L.D.; Parasyuk, O.V.; Husak, O.A.; Kadykalo, E.M.","Phase diagram of the (Ag Ga Se2) - (Cd Se) system and crystal structure of the Ag Cd2 Ga Se4 compound","Journal of Alloys Compd.","2002","343","","125","131","10.1016/S0925-8388(02)00143-3","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509807","8.0247","","6.8684","","6.5955","","90","","90","","90","","363.523","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Ag2 Hg Ge S4","","- Ag2 Ge Hg S4 -","- Ag2 Ge Hg S4 -","- Ag4 Ge2 Hg2 S8 -","2","0.5","","Gagalovska, O.P.; Parasyuk, O.V.; Piskach, L.V.; Gulay, L.D.","The (Ag2 S) - (Hg S) - (Ge S2) system at 670 K and the crystal structure of the Ag2 Hg Ge S4 compound","Journal of Alloys Compd.","2002","336","","213","217","10.1016/S0925-8388(01)01904-1","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509818","8.461","","7.34","","6.9901","","90","","90","","90","","434.111","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Ag2 Hg Sn Se4","","- Ag2 Hg Se4 Sn -","- Ag2 Hg Se4 Sn -","- Ag4 Hg2 Se8 Sn2 -","2","0.5","","Kumanska, Yu.O.; Piskach, L.V.; Gulay, L.D.; Parasyuk, O.V.","The (Ag2 Se) - (Hg Se) - (Sn Se2) system and the crystal structure of the Ag2 Hg Sn Se4 compound","Journal of Alloys Compd.","2002","339","","140","143","10.1016/S0925-8388(01)01985-5","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509825","7.801","","6.973","","6.567","","90","","90","","90","","357.221","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ag3 As S4 -","- Ag3 As S4 -","- Ag6 As2 S8 -","2","0.5","","Rosenstingl, J.","Synthese und Kristallstrukturbestimmung von Ag3 As S4 (ein Vertreter des Strukturtyps Enargit, Cu3 As S4)","Oesterreische Akademie der Wissenschaften, Mathematich-Naturwissenschaftliche Klasse, Sitzungsberichte","1993","130","","27","30","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1509872","7.6425","","7.6414","","10.806","","90","","90","","90","","631.064","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Ag4 Hg2 Ge Se6","","- Ag4 Ge Hg2 Se6 -","- Ag4.052 Ge Hg2 Se6 -","- Ag8.104 Ge2 Hg4 Se12 -","2","0.5","","Piskach, L.V.; Parasyuk, O.V.; Gulay, L.D.; Olekseyuk, I.D.; Romanyuk, Ya.E.","The (Ag2 Se) - (Hg Se) -(Ge Se2) system and crystal structures of the compounds","Journal of Alloys Compd.","2003","351","","135","144","10.1016/S0925-8388(02)01023-X","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509902","7.6722","","7.6726","","10.85","","90","","90","","90","","638.693","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Ag4.8 Hg1.6 Ge Se6","","- Ag4.8 Ge Hg1.6 Se6 -","- Ag4.87 Ge Hg1.6 Se6 -","- Ag9.74 Ge2 Hg3.2 Se12 -","2","0.5","","Parasyuk, O.V.; Olekseyuk, I.D.; Romanyuk, Ya.E.; Gulay, L.D.; Piskach, L.V.","The (Ag2 Se) - (Hg Se) -(Ge Se2) system and crystal structures of the compounds","Journal of Alloys Compd.","2003","351","","135","144","10.1016/S0925-8388(02)01023-X","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509904","7.6348","","7.635","","10.798","","90","","90","","90","","629.434","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Ag4.92 Hg1.6 Si Se6","","- Ag4.92 Hg1.6 Se6 Si -","- Ag4.918 Hg1.6 Se6 Si -","- Ag9.836 Hg3.2 Se12 Si2 -","2","0.5","","Romanyuk, Ya.E.; Olekseyuk, I.D.; Gulay, L.D.; Parasyuk, O.V.","The (Ag2 Se) - (Hg Se) - (Si Se2) system in the 0 - 60 mol% Si Se2 region","Journal of Alloys Compd.","2003","348","","157","166","10.1016/S0925-8388(02)00846-0","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509934","7.6961","","7.6958","","10.884","","90","","90","","90","","644.634","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Ag5.6 Hg1.2 Ge Se6","","- Ag5.6 Ge Hg1.2 Se6 -","- Ag5.62 Ge Hg1.2 Se6 -","- Ag11.24 Ge2 Hg2.4 Se12 -","2","0.5","","Parasyuk, O.V.; Romanyuk, Ya.E.; Piskach, L.V.; Gulay, L.D.; Olekseyuk, I.D.","The (Ag2 Se) - (Hg Se) -(Ge Se2) system and crystal structures of the compounds","Journal of Alloys Compd.","2003","351","","135","144","10.1016/S0925-8388(02)01023-X","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509939","7.7065","","7.7073","","10.898","","90","","90","","90","","647.301","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Ag6 Hg Ge Se6","","- Ag6 Ge Hg Se6 -","- Ag6 Ge Hg Se6 -","- Ag12 Ge2 Hg2 Se12 -","2","0.5","","Parasyuk, O.V.; Olekseyuk, I.D.; Gulay, L.D.","Crystal structures of the Ag6 Hg Ge Se6 and Ag6 Hg Si Se6 compounds","Journal of Alloys Compd.","2002","343","","116","121","10.1016/S0925-8388(02)00139-1","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509944","7.6752","","7.6772","","10.854","","90","","90","","90","","639.562","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Ag6 Hg Si Se6","","- Ag6 Hg Se6 Si -","- Ag6 Hg Se6 Si -","- Ag12 Hg2 Se12 Si2 -","2","0.5","","Gulay, L.D.; Olekseyuk, I.D.; Parasyuk, O.V.","Crystal structures of the Ag6 Hg Ge Se6 and Ag6 Hg Si Se6 compounds","Journal of Alloys Compd.","2002","343","","116","121","10.1016/S0925-8388(02)00139-1","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1509989","7.9168","","7.8219","","11.0453","","90","","90","","90","","683.974","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Ag8 Sn Se6","","- Ag8 Se6 Sn -","- Ag8 Se6 Sn -","- Ag16 Se12 Sn2 -","2","0.5","","Olekseyuk, I.D.; Gulay, L.D.; Parasyuk, O.V.","Crystal structure of beta-(Ag8 Sn Se6)","Journal of Alloys Compd.","2002","339","","113","117","10.1016/S0925-8388(01)01970-3","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1510028","7.647","","6.858","","6.506","","90","","90","","90","","341.195","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ag3 P S4 -","- Ag3 P S4 -","- Ag6 P2 S8 -","2","0.5","","Joergens, S.; Mewis, A.","Ag5 P S4 Cl2 and Ag15 (P S4)4 Cl3 - crystal structures and their relation to Ag3 P S4","Solid State Sciences","2007","9","","213","217","10.1016/j.solidstatesciences.2006.09.003","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1510029","7.689","","6.66","","6.379","","90","","90","","90","","326.661","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Ag3 (P Se4)","","- Ag3 P Se4 -","- Ag3 P Se4 -","- Ag6 P2 Se8 -","2","0.5","","Guo Guocong; Zhou Guowei; Huang Jinshun; Deng Lei; Dong Zhenchao; Ma Hongwei; Chen Wentong","Synthesis and structure of Ag3 P Se4","Jiegon Huaxue","2003","22","","161","164","","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1510487","4.6527","","53.483","","7.405","","90","","90","","90","","1842.66","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Ce2 Au3 In5","","- Au3 Ce2 In5 -","- Au3 Ce2 In5 -","- Au24 Ce16 In40 -","8","2","","Hoffmann, R.D.; Poettgen, R.; Adam, M.; Galadzhun, Ya.V.","Complex Three-Dimensional (Au3In5) Polyanions in Ln2Au3In5 (Ln = Ce, Pr, Nd, Sm)","Journal of Solid State Chemistry","1999","148","","425","432","10.1006/jssc.1999.8471","","","","","","","","","","","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1510644","7.527","","3.988","","9.717","","90","","90","","90","","291.682","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Cs Nb O (B2 O5)","","- B2 Cs Nb O6 -","- B2 Cs Nb O6 -","- B4 Cs2 Nb2 O12 -","2","0.5","","Keszler, D.A.; Akella, A.","Crystal chemistry of noncentrosymmetric alkali-metal Nb and Ta oxide pyroborates","Journal of Solid State Chemistry","1995","120","","74","79","10.1006/jssc.1995.1379","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1510645","7.5479","","3.9064","","9.7713","","90","","90","","90","","288.108","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Cs Ta O (B2 O5)","","- B2 Cs O6 Ta -","- B2 Cs O6 Ta -","- B4 Cs2 O12 Ta2 -","2","0.5","","Keszler, D.A.; Akella, A.","Crystal chemistry of noncentrosymmetric alkali-metal Nb and Ta oxide pyroborates","Journal of Solid State Chemistry","1995","120","","74","79","10.1006/jssc.1995.1379","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1511501","10.711","","4.427","","4.235","","90","","90","","90","","200.814","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Sr O (B2 O3)2","","- B4 O7 Sr -","- B4 O7 Sr -","- B8 O14 Sr2 -","2","0.5","","Krogh-Moe, J.","The Crystal Structure of Strontium Diborate, Sr O (B2 O3)2","Acta Chemica Scandinavica (1-27,1973-42,1988)","1964","18","","2055","2060","10.3891/acta.chem.scand.18-2055","","","","","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1512957","11.964","0.011","8.167","0.004","7.678","0.005","90","","90","","90","","750.2","0.9","293","2","293","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C17 H13 N O3.5 S0.5 Ti -","- C17 H13 N O3.6 S0.4 Ti -","- C34 H26 N2 O7.2 S0.8 Ti2 -","2","0.5","","Suryabhan Singh; Subrato Bhattacharya","Studies of titanocene and zirconocene pyridine-2,6-bis-thiocarboxylates exhibiting partial desulfurization","Inorganica Chimica Acta","2013","395","","230","236","10.1016/j.ica.2012.11.014","","","0.71073","MoKα","","0.1392","0.073","","","0.1744","0.2326","","","","","","0.982","","","","has coordinates,has disorder","176435","2020-10-21","18:00:00",""
"1512959","11.948","0.005","8.28","0.005","7.847","0.005","90","0.005","90","0.005","90","0.005","776.3","0.8","293","2","293","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C17 H13 N O3.41 S0.59 Zr -","- C17 H13 N O3.406 S0.594 Zr -","- C34 H26 N2 O6.812 S1.188 Zr2 -","2","0.5","","Suryabhan Singh; Subrato Bhattacharya","Studies of titanocene and zirconocene pyridine-2,6-bis-thiocarboxylates exhibiting partial desulfurization","Inorganica Chimica Acta","2013","395","","230","236","10.1016/j.ica.2012.11.014","","","0.71073","MoKα","","0.0504","0.0312","","","0.0656","0.0712","","","","","","1.023","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1516981","16.9468","0.0005","8.9864","0.0003","8.1711","0.0002","90","","90","","90","","1244.38","0.06","200","2","200","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C22 H23 Cd N3 S4 -","- C22 H23 Cd N3 S4 -","- C44 H46 Cd2 N6 S8 -","2","0.5","","Damian C. Onwudiwe; Christien A. Strydom; Eric C. Hosten","Effect of methyl substituent in pyridine on the spectral and thermal properties of pyridyl adducts of Zn(II) and Cd(II) dithiocarbamate","Inorganica Chimica Acta","2013","401","","1","10","","","","0.71073","MoKα","","0.0617","0.0578","","","0.1464","0.1491","","","","","","1.154","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1517363","22.5699","0.0012","8.5815","0.0005","10.3862","0.0006","90","","90","","90","","2011.6","0.2","100","","100","","","","","","","","","8","P m n 21","P 2ac -2","31","","(Ph/Me-PNP)Mn(OTf)(CO)3","","- C43 H37 F5 Mn N O6 P2 S -","- C43 H37 F5 Mn N O6 P2 S -","- C86 H74 F10 Mn2 N2 O12 P4 S2 -","2","0.5","","Hulley, Elliott B.; Helm, Monte L.; Bullock, R. Morris","Heterolytic cleavage of H2by bifunctional manganese(i) complexes: impact of ligand dynamics, electrophilicity, and base positioning","Chem. Sci.","2014","5","12","4729","","10.1039/C4SC01801J","","x-ray","0.71073","MoKα","K-L~3~","0.0267","0.025","","","0.0634","0.0643","","","","","","1.044","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518017","14.814","0.004","6.218","0.002","5.891","0.002","90","","90","","90","","542.6","0.3","","","293","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Al4 Ba S7 -","- Al4 Ba S7 -","- Al8 Ba2 S14 -","2","0.5","","Eisenmann, Brigitte; Jakowski, Mareike; Schafer, Herbert","Zur kenntnis von BaAl4S7 und BaGa4S7","Revue de Chimie Minerale","1983","20","","329","337","","","x-ray","0.71069","MoKα","","","","","","0.054","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518018","14.774","0.004","6.237","0.002","5.934","0.002","90","","90","","90","","546.8","0.3","","","293","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ba Ga4 S7 -","- Ba Ga4 S7 -","- Ba2 Ga8 S14 -","2","0.5","","Eisenmann, Brigitte; Jakowski, Mareike; Schafer, Herbert","Zur kenntnis von BaAl4S7 und BaGa4S7","Revue de Chimie Minerale","1983","20","","329","337","","","x-ray","0.71069","MoKα","","","","","","0.069","","","","","","","","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1518454","9.5289","0.0003","9.1191","0.0003","8.667","0.0002","90","","90","","90","","753.12","0.04","110","2","110","2","","","","","","","","4","P m n 21","P 2ac -2","31","melamine barbital addition compound","","","- C11 H18 N8 O3 -","- C11 H18 N8 O3 -","- C22 H36 N16 O6 -","2","0.5","","Gryl, Marlena; Cenedese, Simone; Stadnicka, Katarzyna","Crystal Engineering and Charge Density Study of Pharmaceutical Nonlinear Optical Material: Melamine-Barbital Co-Crystal","The Journal of Physical Chemistry C","2015","119","1","590","","10.1021/jp509210g","","","0.71073","MoKα","","0.089","0.028","","","","0.023","","","","","","0.952","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1521119","11.3123","","9.552","","3.5858","","90","","90","","90","","387.464","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Li V2 O5","","- Li O5 V2 -","- Li O5 V2 -","- Li4 O20 V8 -","4","1","","Galy, J.; Millet, P.; Satto, C.; Sciau, P.","Atomic modeling of the delta - epsilon - (Li V2 O5) phase transition and simulation of the XRD powder pattern evolution","Journal of Solid State Chemistry","1999","146","","129","136","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521219","7.2835","","7.2185","","10.2281","","90","","90","","90","","537.752","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Cu8 Si Se6","","- Cu8 Se6 Si -","- Cu8 Se6 Si -","- Cu16 Se12 Si2 -","2","0.5","","Ishii, M.; Shibata, K.; Onoda, M.","Structure and vibrational spectra of argyrodite family compounds Cu8 Si X6 (X = S, Se) and Cu8 Ge S6","Solid State Ionics","1999","121","","11","18","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521318","5.84","","9.063","","4.987","","90","","90","","90","","263.952","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","(N H4) Mn (As O4) (H2 O)","","- As H6 Mn N O5 -","- As Mn N O5 -","- As2 Mn2 N2 O10 -","2","0.5","","Mesa, J.L.; Pizarro, J.L.; Lezama, L.; Goni, A.; Arriortua, M.I.; Rojo, T.","Hydrothermal synthesis and structural, spectroscopic, and magnetic studies of the N H4 Mn (As O4) . (H2 O) arsenate type dittmarite","Materials Research Bulletin","1999","34","","1545","1555","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1523752","8.158","","12.342","","14.452","","90","","90","","90","","1455.11","","","","","","","","","","","","","2","P m n 21","P 2ac -2","31","","","","- Al13 Co4 -","- Al13 Co4 -","- Al78 Co24 -","6","1.5","","Grin', Yu.; Burkhardt, U.; Ellner, M.; Peters, K.","Crystal structure of orthorhombic Co4 Al13","Journal of Alloys Compd.","1994","206","","243","247","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1525599","3.77269","","9.2389","","10.4335","","90","","90","","90","","363.665","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Pr2 Ni7 P4","","- Ni7 P4 Pr2 -","- Ni7 P4 Pr2 -","- Ni14 P8 Pr4 -","2","0.5","","Babizhet'sky, V.S.; Weitzer, F.; Hiebl, K.","Structural chemistry, magnetic and electrical properties of ternary rare earth - nickel - phosphides, R2 Ni7 P4 (R = Ce, Pr, Nd)","Journal of Alloys Compd.","2001","323","","498","503","","","","","","","","","","","","","","","","","","","","","","has coordinates","146617","2020-10-21","18:00:00",""
"1526301","15.6241","","8.2586","","5.2442","","90","","90","","90","","676.676","","","","","","","","","","","","","6","P m n 21","P 2ac -2","31","","Na2 Rb (Al3 Ge3 O12) (H2 O)","","- Al3 Ge3 H2 Na2 O13 Rb -","- Al3 Ge3 Na2 O13 Rb -","- Al6 Ge6 Na4 O26 Rb2 -","2","0.5","","Healey, A.M.; Henry, P.F.; Weller, M.T.; Johnson, G.M.; Webster, M.; Genge, A.J.","The synthesis and characterisation of JBW-type zeolites. Part B: Sodium/rubidium aluminogermanate, Na2 Rb (Al3 Ge3 O12) * (H2 O)","Microporous and Mesoporous Materials","2000","37","","165","174","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1526838","6.9403","","6.14571","","11.219","","90","","90","","90","","478.525","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","(N H4) Co (P O4) (H2 O)6","","- Co H16 N O10 P -","- Co N O10 P -","- Co2 N2 O20 P2 -","2","0.5","","Touaiher, M.; Zahir, M.; Benkhouja, K.; Bettach, M.; Aranda, M.A.G.; Bruque, S.","Synthesis and structure of N H4 Co P O4 * 6(H2 O)","Annales de Chimie (Paris)","2001","26","","49","54","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527054","13.5505","","7.1404","","14.484","","90","","90","","90","","1401.41","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Rb6 (V2 O3)2 (V O)2 (P O4)4 (H P1.44 V0.56 O7)","","- H O31 P5.44 Rb6 V6.56 -","- O31 P5.44 Rb6 V6.56 -","- O62 P10.88 Rb12 V13.12 -","2","0.5","","le Fur, E.; de Villars, B.; Pivan, J.Y.; Tortelier, J.","New data on rubidium vanadium phosphate. Structure determination of the disordered (V(V) - P(V)) compound Rb6 (V2 O3)2 (V O)2 (P O4)4 (H P2-x Vx O7) with x = 0.6","International Journal of Inorganic Materials","2001","3","","9","15","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527055","13.5043","","6.9895","","14.1962","","90","","90","","90","","1339.95","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","K6 (V2 O3)2 (V O)2 (P O4)4 (H P2 O7)","","- H K6 O31 P6 V6 -","- K6 O31 P6 V6 -","- K12 O62 P12 V12 -","2","0.5","","le Fur, E.; Tortelier, J.; de Villars, B.; Pivan, J.Y.","Crystal structures of the microporous compounds M6 (V2 O3)2 (V O)2 (P O4)4 (Hy P2-x Vx O7) with M=K(+) ,Tl(+)","International Journal of Inorganic Materials","2001","3","","341","345","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527056","13.5472","","7.1765","","14.3812","","90","","90","","90","","1398.16","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Tl6 (V2 O3)2 (V O)2 ((P O4)4 (H P V O7))","","- H O31 P5 Tl6 V7 -","- O31 P5 Tl6 V7 -","- O62 P10 Tl12 V14 -","2","0.5","","le Fur, E.; de Villars, B.; Tortelier, J.; Pivan, J.Y.","Crystal structures of the microporous compounds M6 (V2 O3)2 (V O)2 (P O4)4 (Hy P2-x Vx O7) with M= K(+) ,Tl(+)","International Journal of Inorganic Materials","2001","3","","341","345","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527187","7.19","","6.447","","9.23","","90","","90","","90","","427.847","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Na2 H P O3 (H2 O)5","","- H11 Na2 O8 P -","- H11 Na2 O8 P -","- H22 Na4 O16 P2 -","2","0.5","","Brodalla, D.; Goeters, C.; Kniep, R.; Wunderlich, H.; Mootz, D.","Zur Kenntnis der Hydrate des Na2 P H O3, Phasenbeziehungen und kristallographische Untersuchungen","Zeitschrift fuer Anorganische und Allgemeine Chemie","1978","439","","265","274","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1527255","7.17","","6.36","","9.07","","90","","90","","90","","413.603","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Na2 H P O3 (H2 O)5","","- H11 Na2 O8 P -","- H11 Na2 O8 P -","- H22 Na4 O16 P2 -","2","0.5","","Colton, R.H.; Henn, D.E.","Crystal structure of disodium orthophosphite pentahydrate","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","1207","1209","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528408","7.6","","6.48","","6.25","","90","","90","","90","","307.8","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Cu2 Cd (Si S4)","","- Cd Cu2 S4 Si -","- Cd Cu2 S4 Si -","- Cd2 Cu4 S8 Si2 -","2","0.5","","Chapuis, G.; Niggli, A.","Die idealisierte Kristallstruktur von Cu2 Cd Si S4","Naturwissenschaften","1968","55","","441","442","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528418","16.06","","7.26","","8.863","","90","","90","","90","","1033.39","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ba5 Fe4 S11 -","- Ba5 Fe4 S11 -","- Ba10 Fe8 S22 -","2","0.5","","Cohen, S.; Kimizuka, N.; Steinfink, H.","The Crystal Structure and Stability of Ba5 Fe4 S11","Journal of Solid State Chemistry","1980","35","","181","186","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1528843","7.6707","","10.8521","","5.4405","","90","","90","","90","","452.885","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Pr0.79 Na0.21 Mn O3","","- Mn Na0.21 O3 Pr0.79 -","- Mn Na0.21 O3 Pr0.79 -","- Mn8 Na1.68 O24 Pr6.32 -","8","2","","Sanchez-Andujar, M.; Castro-Garcia, S.; Yanez-Vilar, S.; Senaris Rodriguez, M.A.","Charge ordering and dielectric properties in the near half-doped Pr(0.79) Na(0.21) Mn O3 perovskite","Journal of Solid State Chemistry","2008","181","","1354","1360","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1528868","6.3259","","5.446","","4.9469","","90","","90","","90","","170.425","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Li3 V O4","","- Li3 O4 V -","- Li3 O4 V -","- Li6 O8 V2 -","2","0.5","","Shannon, R.D.; Calvo, C.","Refinement of the crystal structure of low temperature Li3 V O3 and analysis of mean bond lengths in phosphates, arsenates, and vanadates","Journal of Solid State Chemistry","1973","6","","538","549","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1529681","9.933","","6.522","","5.475","","90","","90","","90","","354.687","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","(Ru Cl3 (N H3)3)","","- Cl3 H9 N3 Ru -","- Cl3 N3 Ru -","- Cl6 N6 Ru2 -","2","0.5","","Bottomley, F.","On the blue complexes of ruthenium. Part II. The structure of fac-trichlorotriammineruthenium(III)","Canadian Journal of Chemistry","1977","55","","2788","2791","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1530192","6.64","","5.47","","5.13","","90","","90","","90","","186.326","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Li2 Cd Ge O4","","- Cd Ge Li2 O4 -","- Cd Ge Li2 O4 -","- Cd2 Ge2 Li4 O8 -","2","0.5","","Korjakina, N.S.; Suvorova, N.V.; Dem'yanets, L.N.; Belov, N.V.; Maksimov, B.A.; Ilyukhin, V.V.","Crystallization of germanates in system Li2 O - Cd O - Ge O2 - H2 O and the crystal structure of Li, Cd - orthogermanates","Doklady Akademii Nauk SSSR","1971","200","","329","332","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531446","5.0767","","5.4743","","7.3792","","90","","90","","90","","205.078","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Nd Ni4 Mg D3.63","","- D3.63 Mg Nd Ni4 -","- D3.632 Mg Nd Ni4 -","- D7.264 Mg2 Nd2 Ni8 -","2","0.5","","Guenee, L.; Favre-Nicolin, V.; Yvon, K.","Synthesis, crystal structure and hydrogenation properties of the ternary compounds La Ni4 Mg and Nd Ni4 Mg","Journal of Alloys Compd.","2003","348","","129","137","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531475","8.0968","","6.8929","","6.6264","","90","","90","","90","","369.822","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Cu2 Cd Ge Se4","","- Cd Cu2 Ge Se4 -","- Cd Cu2 Ge Se4 -","- Cd2 Cu4 Ge2 Se8 -","2","0.5","","Gulay, L.D.; Parasyuk, O.V.; Romanyuk, Ya.E.","Crystal structures of low- and high-temperature modifications of Cu2 Cd Ge Se4","Journal of Alloys Compd.","2002","347","","193","197","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1531879","7.685","","6.656","","6.377","","90","","90","","90","","326.192","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Cu3 (P Se4)","","- Cu3 P Se4 -","- Cu3 P Se4 -","- Cu6 P2 Se8 -","2","0.5","","Ma, H.-W.; Guo, G.-C.; Huang, J.-S.; Wang, M.-S.; Zhou, G.-W.; Dong Zhenchao; Lin, S.-H.","Synthesis and re-refinement of Cu3 P Se4","Jiegon Huaxue","2002","21","","288","291","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532016","10.724","","4.447","","4.2392","","90","","90","","90","","202.166","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Sr (B4 O7)","","- B4 O7 Sr -","- B4 O7 Sr -","- B8 O14 Sr2 -","2","0.5","","Pan, F.; Wang, R.-J.; Wei, J.-Z.; Shen, G.-Q.; Wang, X.-Q.; Shen, D.-Z.","The crystal structure and NLO property of strontium tetraborate Sr B4 O7","Gaodeng Xuexiao Huaxue Xuebao","2001","22","","154","158","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532035","7.673","","7.677","","10.848","","90","","90","","90","","639.008","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Ag5.6 Hg1.2 Si Se6","","- Ag5.6 Hg1.2 Se6 Si -","- Ag5.6 Hg1.2 Se6 Si -","- Ag11.2 Hg2.4 Se12 Si2 -","2","0.5","","Parasyuk, O.V.; Gulay, L.D.; Romanyuk, Ya.E.; Olekseyuk, I.D.","The (Ag2 Se) - (Hg Se) - (Si Se2) system in the 0 - 60 mol% Si Se2 region","Journal of Alloys Compd.","2003","348","","157","166","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532287","15.445","","8.357","","5.307","","90","","90","","90","","684.995","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Na3 (Al3 Ge3 O12) (H2 O)2","","- Al3 Ge3 Na3 O13 -","- Al3 Ge3 Na3 O13 -","- Al6 Ge6 Na6 O26 -","2","0.5","","Tripathi, A.; Parise, J.B.","Hydrothermal synthesis and structural characterization of the aluminogermanate analogues of JBW, montesommaite, analcime and paracelsian","Microporous and Mesoporous Materials","2002","52","","65","78","","","","","","","","","","","","","","","","","","","","","","has coordinates","157978","2020-10-21","18:00:00",""
"1532377","3.703","","9.209","","10.378","","90","","90","","90","","353.899","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ca2 Ni7 P4 -","- Ca2 Ni7 P4 -","- Ca4 Ni14 P8 -","2","0.5","","Wurth, A.; Keimes, V.; Johrendt, D.; Mewis, A.","Neue ternaere Phosphide und Arsenide mit einem Metall:Nichtmetall-Verhaeltnis im Bereich von 2:1","Zeitschrift fuer Anorganische und Allgemeine Chemie","2001","627","","2183","2190","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1532686","8.0253","","6.8591","","6.5734","","90","","90","","90","","361.842","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Cu2 (Cd0.52 Mn0.48) (Ge Se4)","","- Cd0.52 Cu2 Ge Mn0.48 Se4 -","- Cd0.52 Cu2 Ge Mn0.48 Se4 -","- Cd1.04 Cu4 Ge2 Mn0.96 Se8 -","2","0.5","","Delgado, G.E.; Quintero, M.; Tovar, R.; Quintero, E.","X-ray powder diffraction study of the semiconducting alloy Cu2 Cd0.5 Mn0.5 Ge Se4","Crystal Research and Technology","2004","39","","807","810","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533541","7.2463","","6.2498","","5.6386","","90","","90","","90","","255.36","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Na3 Mo O3 N","","- Mo N Na3 O3 -","- Mo N Na3 O3 -","- Mo2 N2 Na6 O6 -","2","0.5","","Arumugam, N.; Hoennerscheid, A.; Jansen, M.","A new oxynitride compound of molybdenum, Na3 Mo O3 N - synthesis via the azide route","Zeitschrift fuer Anorganische und Allgemeine Chemie","2003","629","","939","941","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534176","9.16","","3.94","","6.91","","90","","90","","90","","249.385","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Mo O2 Cl2 H2 O","","- Cl2 H2 Mo O3 -","- Cl2 Mo O3 -","- Cl4 Mo2 O6 -","2","0.5","","Atovmyan, L.O.; Aliev, Z.G.","Crystal Structure of a New Mo(IV) Dioxo Complex, Mo O2 Cl2 H2 O","Zhurnal Strukturnoi Khimii (Issue-No. from 1981)","1971","12","","732","734","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534590","5.71","","6.822","","9.341","","90","","90","","90","","363.866","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Sr2 Si5 N8","","- N8 Si5 Sr2 -","- N8 Si5 Sr2 -","- N16 Si10 Sr4 -","2","0.5","","Schlieper, T.; Milius, W.; Schnick, W.","Nirido-silicate. II: Hochtemperatur-Synthesen und Kristallstrukturen von Sr2 Si5 N8 und Ba2 Si5 N8","Zeitschrift fuer Anorganische und Allgemeine Chemie","1995","621","","1380","1384","","","","","","","","","","","","","","","","","","","","","","has coordinates","161440","2020-10-21","18:00:00",""
"1534592","5.783","","6.959","","9.391","","90","","90","","90","","377.93","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Ba2 Si5 N8","","- Ba2 N8 Si5 -","- Ba2 N8 Si5 -","- Ba4 N16 Si10 -","2","0.5","","Schlieper, T.; Milius, W.; Schnick, W.","Nirido-silicate. II: Hochtemperatur-Synthesen und Kristallstrukturen von Sr2 Si5 N8 und Ba2 Si5 N8","Zeitschrift fuer Anorganische und Allgemeine Chemie","1995","621","","1380","1384","","","","","","","","","","","","","","","","","","","","","","has coordinates","161446","2020-10-21","18:00:00",""
"1535031","3.959","","16.413","","11.2362","","90","","90","","90","","730.118","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ce2 Fe1.82 S5 -","- Ce2 Fe1.8235 S5 -","- Ce8 Fe7.294 S20 -","4","1","","Harms, W.; Mills, A.M.; Wagner, F.E.; Soehnel, T.; Laubschat, C.; Geibel, C.; Hossain, Z.; Ruck, M.","The nonstoichiometric ternary cerium iron sulfide Ce2 Fe1.82 S5","Solid State Sciences","2005","7","","59","66","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1536030","3.7588","","9.238","","10.413","","90","","90","","90","","361.579","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Nd2 Ni7 P4 -","- Nd2 Ni7 P4 -","- Nd4 Ni14 P8 -","2","0.5","","Chikhrii, S.I.; Kuz'ma, Yu.B.; Fundamenskii, V.S.; Khaburskii, B.V.; Orishchin, S.V.","Crystal structure of new phosphide Nd2 Ni7 P4","Doklady Akademii Nauk Ukrainskoi SSR, Serie B: Geol.Khim.Biol., Nauki","1990","1990","","49","51","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1536156","10.192","","9.162","","8.306","","90","","90","","90","","775.607","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","K7 (Nb As4)","","- As4 K7 Nb -","- As4 K7 Nb -","- As8 K14 Nb2 -","2","0.5","","Nuss, J.; Cardoso Gil, R.H.; Peters, K.; Hoenle, W.; von Schnering, H.G.","Synthese, Struktur und Eigenschaften der Tetraarsenidometallate(V) M7 (T As4) (M= K, Rb; T= Nb, Ta)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1996","622","","1854","1864","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536160","10.173","","9.155","","8.305","","90","","90","","90","","773.476","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","K7 (Ta As4)","","- As4 K7 Ta -","- As4 K7 Ta -","- As8 K14 Ta2 -","2","0.5","","Nuss, J.; Cardoso Gil, R.H.; Peters, K.; Hoenle, W.; von Schnering, H.G.","Synthese, Struktur und Eigenschaften der Tetraarsenidometallate(V) M7[TAs4] (M = K, Rb; T = Nb, Ta)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1996","622","","1854","1864","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536163","10.592","","9.528","","8.604","","90","","90","","90","","868.321","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Rb7 (Nb As4)","","- As4 Nb Rb7 -","- As4 Nb Rb7 -","- As8 Nb2 Rb14 -","2","0.5","","Nuss, J.; Cardoso Gil, R.H.; Peters, K.; Hoenle, W.; von Schnering, H.G.","Synthese, Struktur und Eigenschaften der Tetraarsenidometallate(V) M7[TAs4] (M = K, Rb; T = Nb, Ta)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1996","622","","1854","1864","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536308","4.0932","","9.3331","","15.2505","","90","","90","","90","","582.603","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","In5 Se5 Br","","- Br In5 Se5 -","- Br In5 Se5 -","- Br2 In10 Se10 -","2","0.5","","Deiseroth, H.J.; Reiner, C.; Xhaxhiu, K.; Schlosser, M.; Kienle, L.","X-ray and transmission electron microscopy investigations of the new solids In5 S5 Cl, In5 Se5 Cl, In5 S5 Br and In5 Se5 Br","Zeitschrift fuer Anorganische und Allgemeine Chemie","2004","630","","2319","2328","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536312","3.9201","","9.0562","","14.8116","","90","","90","","90","","525.83","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","In5 S5 Br","","- Br In5 S5 -","- Br In5 S5 -","- Br2 In10 S10 -","2","0.5","","Deiseroth, H.J.; Reiner, C.; Xhaxhiu, K.; Schlosser, M.; Kienle, L.","X-ray and transmission electron microscopy investigations of the new solids In5 S5 Cl, In5 Se5 Cl, In5 S5 Br and In5 Se5 Br","Zeitschrift fuer Anorganische und Allgemeine Chemie","2004","630","","2319","2328","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1537458","5.6828","","8.6857","","4.7554","","90","","90","","90","","234.722","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Cu (N H4) (P O4) (H2 O)","","- Cu H6 N O5 P -","- Cu H6 N O5 P -","- Cu2 H12 N2 O10 P2 -","2","0.5","","Ivashkevich, L.S.; Shul'ga, N.V.; Lyakhov, A.S.","Orthorhombic modification of Cu N H4 P O4 * H2 O: synthesis and crystal structure","Zhurnal Neorganicheskoi Khimii","2004","49","","751","756","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1539082","9.23","","3.89","","6.913","","90","","90","","90","","248.209","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Mo O2 Cl2 (H2 O)","","- Cl2 H2 Mo O3 -","- Cl2 H2 Mo O3 -","- Cl4 H4 Mo2 O6 -","2","0.5","","Schroeder, F.A.; Norlund Christensen, A.","Kristall- und Molekularstruktur von Mo O2 Cl2 (H2 O) Bestimmung der Struktureinheit","Zeitschrift fuer Anorganische und Allgemeine Chemie","1972","392","","107","123","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1542184","11.12","","5.05","","8.28","","90","","90","","90","","464.972","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Cu (N O3)2","","- Cu N2 O6 -","- Cu N2 O6 -","- Cu4 N8 O24 -","4","1","","Wallwork, S.C.; Addison, W.E.","The Crystal Structures of Anhydrous Nitrates and Their Complexes. Part I. The alpha Form of Copper(II) Nitrate","Journal of the Chemical Society","1965","1965","","2925","2933","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1547708","9.099","0.009","6.059","0.006","9.24","0.009","90","","90","","90","","509.4","0.9","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C7 H14 I N O4 -","- C7 H12 I N O4 -","- C14 H24 I2 N2 O8 -","2","0.5","","Yu-Meng You; Yuan-Yuan Tang; Peng-Fei Li; Han-Yue Zhang; Wan-Ying Zhang; Yi Zhang; Heng-Yun Ye; Takayoshi Nakamura; Ren-Gen Xiong","Quinuclidinium salt ferroelectric thin-film with duodecuple-rotational polarization-directions","Nature Communications","2017","8","","14934","","10.1038/ncomms14934","","","0.71073","MoKα","","0.0392","0.0362","","","0.0683","0.0698","","","","","","1.144","","","","has coordinates","202105","2020-10-21","18:00:00",""
"1548507","18.7319","0.0008","18.51","0.0008","25.8368","0.0011","90","","90","","90","","8958.3","0.7","293","2","293","2","","","","","","","","8","P m n 21","P 2ac -2","31","","","","- C90.45 H83.9 Ag2 Cl0.7 F12 N4 O1.5 P6 -","- C90.45 H83.9 Ag2 Cl0.7 F12 N4 O1.5 P6 -","- C361.8 H335.6 Ag8 Cl2.8 F48 N16 O6 P24 -","4","1","","Lin Rong Er","Gold rectangle, silver rings and helices - A study of self-assembly and molecular recognition of metallo-supramolecules","Ph.D Thesis - NATIONAL UNIVERSITY OF SINGAPORE","2005","","","1","","","","","0.71073","MoKα","","0.0473","0.0412","","","0.1158","0.1211","","","","","","1.061","","","","has coordinates,has disorder","204409","2020-10-21","18:00:00",""
"1549012","12.9507","0.0009","8.31","0.0007","10.5094","0.0008","90","","90","","90","","1131.02","0.15","296","2","296","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C20 H23 Cl F6 N2 P Rh -","- C20 H23 Cl F6 N2 P Rh -","- C40 H46 Cl2 F12 N4 P2 Rh2 -","2","0.5","","Banerjee, Samya; Soldevila-Barreda, Joan J; Wolny, Juliusz A.; Wootton, Christopher A.; Habtemariam, Abraha; Romero-Canelón, Isolda; Chen, Feng; Clarkson, Guy J.; Prokes, Ivan; Song, Lijiang; O'Connor, Peter B; Schünemann, Volker; Sadler, Peter J.","New activation mechanism for half-sandwich organometallic anticancer complexes.","Chemical science","2018","9","12","3177","3185","10.1039/c7sc05058e","","","0.71073","MoKα","","0.0328","0.0303","","","0.0719","0.0758","","","","","","1.047","","","","has coordinates,has disorder","228866","2020-10-21","18:00:00",""
"1551316","8.9571","0.0009","5.9973","0.0006","9.1546","0.0009","90","","90","","90","","491.77","0.08","300","2","300.15","","","","","","","","","5","P m n 21","P 2ac -2","31","","quinuclidinium perrhenate","","- C7 H14 N O4 Re -","- C7 H14 N O4 Re -","- C14 H28 N2 O8 Re2 -","2","0.5","","Jun Harada; Takafumi Shimojo; Hideaki Oyamaguchi; Hiroyuki Hasegawa; Yukihiro Takahashi; Koichiro Satomi; Yasutaka Suzuki; Jun Kawamata; Tamotsu Inabe","Directionally tunable and mechanically deformable ferroelectric crystals from rotating polar globular ionic molecules","Nature Chemistry","2016","8","","946","952","10.1038/nchem.2567","","","0.71073","MoKα","","0.0148","0.0147","","","0.0368","0.0368","","","","","","1.152","","","","has coordinates","215813","2020-10-21","18:00:00",""
"1553097","20.2644","0.0002","13.18215","0.00013","8.2499","0.00008","90","","90","","90","","2203.78","0.04","160","2","160","2","","","","","","","","5","P m n 21","P 2ac -2","31","","1,3,5,7,9-pentakis(boronic acid)corannulene cis-cyclopentanediol ester","","- C46 H46 B5 Cl3 O10 -","- C46 H46 B5 Cl3 O10 -","- C92 H92 B10 Cl6 O20 -","2","0.5","","Da Ros, Sara; Linden, Anthony; Baldridge, Kim K.; Siegel, Jay S.","Boronic esters of corannulene: potential building blocks toward icosahedral supramolecules","Organic Chemistry Frontiers","2015","2","6","626","","10.1039/C5QO00009B","","","1.5418","CuKα","","0.0536","0.0531","","","0.1436","0.1442","","","","","","1.059","","","","has coordinates,has disorder","233586","2020-10-21","18:00:00",""
"1554540","44.902","0.003","11.1591","0.001","10.6337","0.0007","90","","90","","90","","5328.2","0.7","293","2","293.15","","","","","","","","","2","P m n 21","P 2ac -2","31","","","","- C35 H30 -","- C35 H30 -","- C280 H240 -","8","2","","Liu, Peiren; Li, Qi; Zeng, Hong; Shi, Bingbing; Liu, Jiyong; Huang, Feihe","[15]Paracyclophane and [16]paracyclophane: facile syntheses, crystal structures and selective complexation with cesium cations in the gas phase","Organic Chemistry Frontiers","2019","6","3","309","","10.1039/C8QO01218K","","","0.71073","MoKα","","0.1151","0.0659","","","0.1395","0.1705","","","","","","1.034","","","","has coordinates","237323","2020-10-21","18:00:00",""
"1557135","13.11","0.003","5.813","0.001","6.482","0.001","90","","90","","90","","493.98","0.16","","","293","","","","","","","","","6","P m n 21","P 2ac -2","31","Dichlorobis(thiourea)cadmium(II)","","","- C2 H8 Cd Cl2 N4 S2 -","- C2 H8 Cd Cl2 N4 S2 -","- C4 H16 Cd2 Cl4 N8 S4 -","2","0.5","","Krunks, Malle; Madarasz, Janos; Hiltunen, Lassi; Mannonen, Risto; Mellikov, Enn; Niinisto, Lauri","Structure and Thermal Behaviour of Dichlorobis(thiourea)cadmium(II), a Single-Source Precursor for CdS Thin Films","Acta Chemica Scandinavica","1997","51","","294","301","10.3891/acta.chem.scand.51-0294","","x-ray","0.71069","MoKα","","","0.0211","","","0.0509","","","","","","","","","","","has coordinates","247116","2020-10-21","18:00:00",""
"1557519","16.7781","0.0017","16.3902","0.0018","4.7894","0.0005","90","","90","","90","","1317.1","0.2","293","1","293","1","","","","","","","","4","P m n 21","P 2ac -2","31","","Tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine methanol trisolvate","","- C27 H33 N7 O3 -","- C27 H33 N7 O3 -","- C54 H66 N14 O6 -","2","0.5","GG4004","Anzaldo-Olivares, Bertin; Arroyo, Maribel; Ramírez-Monroy, Armando; Bernès, Sylvain","Tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine methanol trisolvate","IUCrData","2020","5","3","x200281","","10.1107/S2414314620002813","","x-ray","0.71073","MoKα","","0.0928","0.048","","","0.0843","0.1007","","","","","","1.033","","","","has coordinates,has disorder,has Fobs","249121","2020-10-21","18:00:00",""
"1560713","8.2292","0.0003","11.5252","0.0004","11.1483","0.0004","90","","90","","90","","1057.34","0.07","100","","100","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Cu4 S12 Sr4 Th3 -","- Cu4 S12 Sr4 Th2.999 -","- Cu8 S24 Sr8 Th5.998 -","2","0.5","","Mesbah, Adel; Prakash, Jai; Beard, Jessica C.; Malliakas, Christos D.; Lebègue, Sébastien; Ibers, James A.","Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12","Journal of Solid State Chemistry","2018","268","","30","35","10.1016/j.jssc.2018.08.025","","","0.71073","MoKα","","0.0323","0.0266","","","0.062","0.0649","","","","","","1.109","","","","has coordinates","262308","2021-02-27","10:51:00",""
"1560714","8.2292","0.0003","11.5252","0.0004","11.1483","0.0004","90","","90","","90","","1057.34","0.07","100","2","100","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Cu8 S24 Sr8 Th5.78 -","- Cu8 S24 Sr8 Th5.776 -","- Cu8 S24 Sr8 Th5.776 -","1","0.25","","Mesbah, Adel; Prakash, Jai; Beard, Jessica C.; Malliakas, Christos D.; Lebègue, Sébastien; Ibers, James A.","Syntheses, modulated crystal structures of Ba6−2xU2+xAg4Se12 (x = 0 and 0.5), and crystal structure and spectroscopy of Sr4Th2.78Cu4S12","Journal of Solid State Chemistry","2018","268","","30","35","10.1016/j.jssc.2018.08.025","","","0.71073","MoKα","","0.0305","0.0247","","","0.0519","0.0541","","","","","","1.203","","","","has coordinates","262309","2021-02-27","10:52:31",""
"1561341","5.886","0.002","14.422","0.003","5.092","0.006","90","","90","","90","","432.2","0.5","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C6 H7 Hg O4 P -","- C6.003 Hg O4 P -","- C12.006 Hg2 O8 P2 -","2","0.5","","Padalwar, Nitin Balkrushna; Vidyasagar, Kanamaluru","Synthetic and structural investigations of mercurous and mercuric organophosphonates and phenylarsonates","Journal of Solid State Chemistry","2016","243","","83","94","10.1016/j.jssc.2016.08.012","","","0.71073","MoKα","","0.0184","0.0169","","","0.0385","0.0391","","","","","","1.078","","","","has coordinates","263417","2021-03-29","09:36:07",""
"1561343","5.957","0.0012","14.76","0.003","5.219","0.001","90","","90","","90","","458.88","0.16","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C6 H7 As Hg O4 -","- C6.56 As Hg O4 -","- C13.12 As2 Hg2 O8 -","2","0.5","","Padalwar, Nitin Balkrushna; Vidyasagar, Kanamaluru","Synthetic and structural investigations of mercurous and mercuric organophosphonates and phenylarsonates","Journal of Solid State Chemistry","2016","243","","83","94","10.1016/j.jssc.2016.08.012","","","0.71073","MoKα","","0.0482","0.0443","","","0.1071","0.1112","","","","","","1.091","","","","has coordinates","263417","2021-03-29","09:36:07",""
"1562593","7.563","0.004","6.448","0.003","6.179","0.003","90","","90","","90","","301.3","0.3","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","Cu2MgSiS4","","","- Cu2 Mg S4 Si -","- Cu2 Mg S4 Si -","- Cu4 Mg2 S8 Si2 -","2","0.5","","Liu, Bin-Wen; Zhang, Ming-Jian; Zhao, Zhong-Yan; Zeng, Hui-Yi; Zheng, Fa-Kun; Guo, Guo-Cong; Huang, Jin-Shun","Synthesis, structure, and optical properties of the quaternary diamond-like compounds I2‒II‒IV‒VI4 (I=Cu; II=Mg; IV=Si, Ge; VI=S, Se)","Journal of Solid State Chemistry","2013","204","","251","256","10.1016/j.jssc.2013.05.039","","","0.71073","MoKα","","0.037","0.0359","","","0.0962","0.0973","","","","","","1.035","","","","has coordinates","265270","2021-05-17","08:17:39",""
"1562594","7.638","0.004","6.515","0.004","6.225","0.003","90","","90","","90","","309.8","0.3","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","Cu2MgGeS4","","","- Cu2 Ge Mg S4 -","- Cu2 Ge Mg S4 -","- Cu4 Ge2 Mg2 S8 -","2","0.5","","Liu, Bin-Wen; Zhang, Ming-Jian; Zhao, Zhong-Yan; Zeng, Hui-Yi; Zheng, Fa-Kun; Guo, Guo-Cong; Huang, Jin-Shun","Synthesis, structure, and optical properties of the quaternary diamond-like compounds I2‒II‒IV‒VI4 (I=Cu; II=Mg; IV=Si, Ge; VI=S, Se)","Journal of Solid State Chemistry","2013","204","","251","256","10.1016/j.jssc.2013.05.039","","","0.71073","MoKα","","0.039","0.0386","","","0.1057","0.1062","","","","","","1.041","","","","has coordinates","265270","2021-05-17","08:17:49",""
"1562595","7.953","0.005","6.797","0.004","6.507","0.004","90","","90","","90","","351.7","0.4","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","Cu2MgSiSe4","","","- Cu2 Mg Se4 Si -","- Cu2 Mg Se4 Si -","- Cu4 Mg2 Se8 Si2 -","2","0.5","","Liu, Bin-Wen; Zhang, Ming-Jian; Zhao, Zhong-Yan; Zeng, Hui-Yi; Zheng, Fa-Kun; Guo, Guo-Cong; Huang, Jin-Shun","Synthesis, structure, and optical properties of the quaternary diamond-like compounds I2‒II‒IV‒VI4 (I=Cu; II=Mg; IV=Si, Ge; VI=S, Se)","Journal of Solid State Chemistry","2013","204","","251","256","10.1016/j.jssc.2013.05.039","","","0.71073","MoKα","","0.0368","0.031","","","0.0653","0.0665","","","","","","1.019","","","","has coordinates","265270","2021-05-17","08:18:05",""
"1564857","9.0072","0.0019","8.8123","0.0018","12.495","0.003","90","","90","","90","","991.8","0.4","296","2","296","2","","","","","","","","8","P m n 21","P 2ac -2","31","","","","- C12 H21 F6 I N3 O3 P W -","- C12 H18 F6 I N3 O3 P W -","- C24 H36 F12 I2 N6 O6 P2 W2 -","2","0.5","","Zhang, Cai-Xia; Fang, Duo-Wen; Wang, Jun-Ling; Jia, Ai-Quan; Zhang, Qian-Feng","Syntheses, characterizations, and reactivities of new 1,4,7-trimethyl-l,4,7-triazacyclononane (Me3tacn) molybdenum and tungsten complexes","Inorganica Chimica Acta","2020","507","","119599","","10.1016/j.ica.2020.119599","","","0.71073","MoKα","","0.0493","0.0455","","","0.1051","0.1078","","","","","","0.901","","","","has coordinates","269822","2021-10-07","07:22:41",""
"1565707","14.925","0.005","15.983","0.005","11.551","0.005","90","0.005","90","0.005","90","0.005","2755.4","1.7","293","2","293","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C36 H36 Cl2 Cu2 N26 O23 -","- C36 H36 Cl2 Cu2 N26 O23 -","- C72 H72 Cl4 Cu4 N52 O46 -","2","0.5","","Hua, Zi-Yi; Chen, Chen; Zhou, Fu-Hou; Zhang, Hao; Zhu, Zhao Qiang; Ge, Wei-Wei; Chen, Kai","Anion control in the complexation of cucurbit[6]uril with Cu(II) salts","Inorganica Chimica Acta","2020","499","","119183","","10.1016/j.ica.2019.119183","","","0.71069","MoKα","","0.107","0.0938","","","0.2032","0.2102","","","","","","1.107","","","","has coordinates,has disorder","271364","2021-12-13","10:47:32",""
"1566225","5.9689","0.0003","5.5534","0.0004","19.0643","0.001","90","","90","","90","","631.94","0.06","153","2","153","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cu4 H6 O14 Se2 U -","- Cu4 H6 O14 Se2 U -","- Cu8 H12 O28 Se4 U2 -","2","0.5","","Vladislav V. Gurzhiy; Alina R. Izatulina; Maria G. Krzhizhanovskaya; Mikhail N. Murashko; Dar-ya V. Spiridonova; Vladimir V. Shilovskikh; Sergey V. Krivovichev","Thermal behavior of uranyl selenite minerals derriksite and demesmaekerite","Journal of GeoSciences","2020","65","","249","259","10.3190/jgeosci.315","","x-ray","0.71073","MoKα","","0.037","0.0358","","","0.0829","0.0838","","","","","","1.051","","","","has coordinates","272378","2022-02-01","08:53:55",""
"1566226","5.9679","0.0003","5.5501","0.0003","19.0613","0.0009","90","","90","","90","","631.36","0.06","100","2","100","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cu4 H6 O14 Se2 U -","- Cu4 H6 O14 Se2 U -","- Cu8 H12 O28 Se4 U2 -","2","0.5","","Vladislav V. Gurzhiy; Alina R. Izatulina; Maria G. Krzhizhanovskaya; Mikhail N. Murashko; Dar-ya V. Spiridonova; Vladimir V. Shilovskikh; Sergey V. Krivovichev","Thermal behavior of uranyl selenite minerals derriksite and demesmaekerite","Journal of GeoSciences","2020","65","","249","259","10.3190/jgeosci.315","","x-ray","0.71073","MoKα","","0.0401","0.0391","","","0.0933","0.0941","","","","","","1.032","","","","has coordinates","272379","2022-02-01","08:54:15",""
"1566227","5.9702","0.0002","5.5629","0.0003","19.0733","0.0008","90","","90","","90","","633.46","0.05","233","2","233","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cu4 H6 O14 Se2 U -","- Cu4 H6 O14 Se2 U -","- Cu8 H12 O28 Se4 U2 -","2","0.5","","Vladislav V. Gurzhiy; Alina R. Izatulina; Maria G. Krzhizhanovskaya; Mikhail N. Murashko; Dar-ya V. Spiridonova; Vladimir V. Shilovskikh; Sergey V. Krivovichev","Thermal behavior of uranyl selenite minerals derriksite and demesmaekerite","Journal of GeoSciences","2020","65","","249","259","10.3190/jgeosci.315","","x-ray","0.71073","MoKα","","0.038","0.0368","","","0.0902","0.0913","","","","","","1.043","","","","has coordinates","272380","2022-02-01","08:54:28",""
"1566228","5.9693","0.0002","5.5579","0.0003","19.0674","0.0007","90","","90","","90","","632.59","0.05","193","2","193","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cu4 H6 O14 Se2 U -","- Cu4 H6 O14 Se2 U -","- Cu8 H12 O28 Se4 U2 -","2","0.5","","Vladislav V. Gurzhiy; Alina R. Izatulina; Maria G. Krzhizhanovskaya; Mikhail N. Murashko; Dar-ya V. Spiridonova; Vladimir V. Shilovskikh; Sergey V. Krivovichev","Thermal behavior of uranyl selenite minerals derriksite and demesmaekerite","Journal of GeoSciences","2020","65","","249","259","10.3190/jgeosci.315","","x-ray","0.71073","MoKα","","0.036","0.0341","","","0.0808","0.0826","","","","","","1.05","","","","has coordinates","272381","2022-02-01","08:54:37",""
"1566229","5.972","0.0003","5.5688","0.0004","19.084","0.0011","90","","90","","90","","634.67","0.07","273","2","273","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cu4 H6 O14 Se2 U -","- Cu4 H6 O14 Se2 U -","- Cu8 H12 O28 Se4 U2 -","2","0.5","","Vladislav V. Gurzhiy; Alina R. Izatulina; Maria G. Krzhizhanovskaya; Mikhail N. Murashko; Dar-ya V. Spiridonova; Vladimir V. Shilovskikh; Sergey V. Krivovichev","Thermal behavior of uranyl selenite minerals derriksite and demesmaekerite","Journal of GeoSciences","2020","65","","249","259","10.3190/jgeosci.315","","x-ray","0.71073","MoKα","","0.0389","0.0364","","","0.0862","0.0882","","","","","","1.045","","","","has coordinates","272382","2022-02-01","08:54:46",""
"1566230","5.9743","0.0004","5.5759","0.0004","19.0983","0.0011","90","","90","","90","","636.2","0.07","303","2","303","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cu4 H6 O14 Se2 U -","- Cu4 H6 O14 Se2 U -","- Cu8 H12 O28 Se4 U2 -","2","0.5","","Vladislav V. Gurzhiy; Alina R. Izatulina; Maria G. Krzhizhanovskaya; Mikhail N. Murashko; Dar-ya V. Spiridonova; Vladimir V. Shilovskikh; Sergey V. Krivovichev","Thermal behavior of uranyl selenite minerals derriksite and demesmaekerite","Journal of GeoSciences","2020","65","","249","259","10.3190/jgeosci.315","","x-ray","0.71073","MoKα","","0.0456","0.0433","","","0.1053","0.1076","","","","","","1.053","","","","has coordinates","272383","2022-02-01","08:54:56",""
"1566231","5.9784","0.0003","5.5874","0.0004","19.1254","0.0011","90","","90","","90","","638.86","0.07","333","2","333","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cu4 H6 O14 Se2 U -","- Cu4 H6 O14 Se2 U -","- Cu8 H12 O28 Se4 U2 -","2","0.5","","Vladislav V. Gurzhiy; Alina R. Izatulina; Maria G. Krzhizhanovskaya; Mikhail N. Murashko; Dar-ya V. Spiridonova; Vladimir V. Shilovskikh; Sergey V. Krivovichev","Thermal behavior of uranyl selenite minerals derriksite and demesmaekerite","Journal of GeoSciences","2020","65","","249","259","10.3190/jgeosci.315","","x-ray","0.71073","MoKα","","0.0475","0.0448","","","0.1086","0.1113","","","","","","1.049","","","","has coordinates","272384","2022-02-01","08:55:06",""
"1566232","5.9843","0.0003","5.5966","0.0004","19.1599","0.001","90","","90","","90","","641.7","0.07","360","2","360","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cu4 H6 O14 Se2 U -","- Cu4 H6 O14 Se2 U -","- Cu8 H12 O28 Se4 U2 -","2","0.5","","Vladislav V. Gurzhiy; Alina R. Izatulina; Maria G. Krzhizhanovskaya; Mikhail N. Murashko; Dar-ya V. Spiridonova; Vladimir V. Shilovskikh; Sergey V. Krivovichev","Thermal behavior of uranyl selenite minerals derriksite and demesmaekerite","Journal of GeoSciences","2020","65","","249","259","10.3190/jgeosci.315","","x-ray","0.71073","MoKα","","0.0497","0.0472","","","0.1148","0.117","","","","","","1.068","","","","has coordinates","272385","2022-02-01","08:55:15",""
"1566263","12.785","0.0003","8.2683","0.0004","11.2163","0.0003","90","","90","","90","","1185.68","0.07","300","","300","","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- Ca0 K2 Mg Na0 O28 S4 U2 -","- K2 Mg O28 S4 U2 -","- K4 Mg2 O56 S8 U4 -","2","0.5","","Jakub Plasil; Jan Hlousek; Anatoly V. Kasatkin; Milan Novak; Jiri Cejka; Ladislav Lapcak","Svornostite, K2Mg[(UO2)(SO4)2]2 . 8H2O, a new uranyl sulfate mineral from Jachymov, Czech Republic","Journal of GeoSciences","2015","60","","113","121","10.3190/jgeosci.192","","x-ray","0.71073","MoKα","","0.028","0.023","","","0.0567","0.0587","","","","1.38","1.38","1.34","","","","has coordinates","272426","2022-02-02","10:32:40",""
"1568630","17.1932","0.0005","11.4548","0.0003","8.6473","0.0003","90","","90","","90","","1703.04","0.09","173","2","173","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C30 H38 Cl2 N6 O8 Pd -","- C30 H38 Cl2 N6 O8 Pd -","- C60 H76 Cl4 N12 O16 Pd2 -","2","0.5","","Bouley, Bailey S.; Tang, Fengzhi; Bae, Dae Young; Mirica, Liviu M.","C-H bond activation <i>via</i> concerted metalation-deprotonation at a palladium(iii) center.","Chemical science","2023","14","14","3800","3808","10.1039/d3sc00034f","","","0.71073","MoKα","","0.0314","0.0267","","","0.061","0.0634","","","","","","1.049","","","","has coordinates","283174","2023-05-05","01:08:19",""
"1569372","16.208","0.004","4.087","0.001","12.278","0.002","90","","90","","90","","813.3","0.3","200","2","200","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C26 H13 N O2 -","- C26 H13 N O2 -","- C52 H26 N2 O4 -","2","0.5","","Wu, Yimin; Liu, Xiaoyu; Liu, Junjie; Yang, Ge; Han, Songyan; Yang, Dezhi; Cao, Xiaosong; Ma, Dongge; Bin, Zhengyang; You, Jingsong","Geometry engineering of a multiple resonance core <i>via</i> a phenyl-embedded strategy toward highly efficient narrowband blue OLEDs.","Materials horizons","2023","10","9","3785","3790","10.1039/d3mh00617d","","","0.71073","MoKα","","0.0632","0.0448","","","0.0901","0.0994","","","","","","1.059","","","","has coordinates","286199","2023-09-05","20:28:27",""
"1569794","22.273","0.0015","44.47","0.003","38.489","0.003","90","","90","","90","","38123","5","90","2","90","2","","","","","","","","8","P m n 21","P 2ac -2","31","","","","- C441 H508 Ag16 N26 Na2 O109 S32 Ti16 -","- C440.5 H508 Ag16 N26 Na2 O109 S32 Ti16 -","- C881 H1016 Ag32 N52 Na4 O218 S64 Ti32 -","2","0.5","","Tian, Yi-Qi; Mu, Wen-Lei; Wu, Lin-Lin; Yi, Xiao-Yi; Yan, Jun; Liu, Chao","Stepwise assembly of thiacalix[4]arene-protected Ag/Ti bimetallic nanoclusters: accurate identification of catalytic Ag sites in CO<sub>2</sub> electroreduction.","Chemical science","2023","14","37","10212","10218","10.1039/d3sc02793g","","","1.34139","GaKα","","0.0969","0.0891","","","0.2203","0.2265","","","","","","1.088","","","","has coordinates,has disorder","286704","2023-10-05","23:45:17",""
"1570309","7.70829","0.00011","6.53521","0.0001","6.1365","0.0007","90","","90","","90","","309.13","0.04","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","Lithium tetrasulfidophosphate(V)","Lithium tetrasulfidophosphate(V)","","- Li3 P S4 -","- Li3 P S3.91 -","- Li6 P2 S7.82 -","2","0.5","","Homma, Kenji; Yonemura, Masao; Kobayashi, Takeshi; Nagao, Miki; Hirayama, Masaaki; Kanno, Ryoji","Crystal structure and phase transitions of the lithium ionic conductor Li3PS4","Solid State Ionics","2011","182","1","53","58","10.1016/j.ssi.2010.10.001","","","0.601806","","","","","","","","","","","","","","","","","","has coordinates","287614","2023-11-15","12:16:41",""
"1571667","6.549","0.004","5.673","0.003","5.3115","0.0003","90","","90","","90","","197.34","0.16","295","1","295","1","","","","","","","","3","P m n 21","P 2ac -2","31","","","Zn3MoN4","- Mo N4 Zn3 -","- Mo N4 Zn3 -","- Mo2 N8 Zn6 -","2","0.5","","Rom, Christopher L.; O'Donnell, Shaun; Huang, Kayla; Klein, Ryan A.; Kramer, Morgan J.; Smaha, Rebecca W.; Zakutayev, Andriy","Low-temperature synthesis of cation-ordered bulk Zn<sub>3</sub>WN<sub>4</sub> semiconductor <i>via</i> heterovalent solid-state metathesis.","Chemical science","2024","15","25","9709","9718","10.1039/d4sc00322e","","","0.1821","synchrotron","","","","","","","","","","1.796","","","","","","","has coordinates","292893","2024-07-05","14:58:53",""
"1571668","6.5602","0.0008","5.6813","0.0007","5.3235","0.0002","90","","90","","90","","198.41","0.04","295","1","295","1","","","","","","","","3","P m n 21","P 2ac -2","31","","","Zn3WN4","- N8 W1.66 Zn6.34 -","- N8 W1.66 Zn6.34 -","- N8 W1.66 Zn6.34 -","1","0.25","","Rom, Christopher L.; O'Donnell, Shaun; Huang, Kayla; Klein, Ryan A.; Kramer, Morgan J.; Smaha, Rebecca W.; Zakutayev, Andriy","Low-temperature synthesis of cation-ordered bulk Zn<sub>3</sub>WN<sub>4</sub> semiconductor <i>via</i> heterovalent solid-state metathesis.","Chemical science","2024","15","25","9709","9718","10.1039/d4sc00322e","","","0.1821","synchrotron","","","","","","","","","","1.885","","","","","","","has coordinates","292893","2024-07-05","14:58:54",""
"1571731","18.6052","0.0005","9.9998","0.0003","13.383","0.0004","90","","90","","90","","2489.88","0.12","100","","100","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C46 H73 Os4 Th -","- C46 H73 Os4 Th -","- C92 H146 Os8 Th2 -","2","0.5","","Ye, Christopher Z.; Del Rosal, Iker; Kelly, Sheridon N.; Brackbill, I. Joseph; Maron, Laurent; Camp, Clément; Arnold, John","Photolysis-driven bond activation by thorium and uranium tetraosmate polyhydride complexes.","Chemical science","2024","15","25","9784","9792","10.1039/d4sc02380c","","x-ray","0.71073","MoKα","","0.0247","0.0216","","","0.0463","0.047","","","","","","1.045","","","","has coordinates,has disorder","292895","2024-07-05","14:59:35",""
"1572321","13.9123","0.0013","14.8656","0.0013","13.084","0.001","90","","90","","90","","2706","0.4","123.15","","123.15","","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C56 H58 Br Cl6 Li N6 O4 -","- C56 H57 Br Cl6 Li N6 O4 -","- C112 H114 Br2 Cl12 Li2 N12 O8 -","2","0.5","","Heo, Nam Jung; Oh, Ju Hyun; Li, Aimin; Lee, Kyounghoon; He, Qing; Sessler, Jonathan L.; Kim, Sung Kuk","Ion pair extractant selective for LiCl and LiBr.","Chemical science","2024","15","34","13958","13965","10.1039/d4sc03760j","","","0.71073","MoKα","","0.0909","0.0681","","","0.171","0.1889","","","","","","1.027","","","","has coordinates,has disorder","294499","2024-09-05","23:59:08",""
"2002350","3.992","0.001","32.476","0.01","5.677","0.002","90","","90","","90","","736","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Pentastrontium triniobium(IV) diniobium(V) oxide","","- Nb5 O16 Sr5 -","- Nb5 O16 Sr5 -","- Nb10 O32 Sr10 -","2","0.5","","Schueckel, K; Mueller-Buschbaum, Hk","Ein weiteres gemischtes Oxoniobat: Sr5 Nb5 O16","Zeitschrift fuer Anorganische und Allgemeine Chemie","1985","528","","91","97","10.1002/zaac.19855280909","","","","","","0.103","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2002352","3.992","0.001","32.476","0.01","5.677","0.002","90","","90","","90","","736","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Pentastrontium triniobo(IV)diniobate","","- Nb5 O16 Sr5 -","- Nb5 O16 Sr5 -","- Nb10 O32 Sr10 -","2","0.5","","Schueckel, K; Mueller-Buschbaum, Hk","Ein weiteres gemischtvalentes Oxoniobat Sr5 Nb3(IV) Nb2(V) O16","Zeitschrift fuer Anorganische und Allgemeine Chemie","1985","528","","91","97","10.1002/zaac.19855280909","","","","","","0.103","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"2003320","9.415","0.003","8.103","0.002","11.957","0.003","90","","90","","90","","912.2","0.4","130","2","130","2","","","","","","","","5","P m n 21","P 2ac -2","31","aminobenzyl-dioxocyclam nickel(II)","(6-(p-aminobenzyl)-1,4,8,11-tetraazacyclotetradecane-5,7-dione)nickel(II)","","- C17 H25 N5 Ni O2 -","- C17 H25 N5 Ni O2 -","- C34 H50 N10 Ni2 O4 -","2","0.5","BK1076","Moran, J. K.; Olmstead, M. M.; Meares, C. F.","An Aminobenzyldioxocyclam Nickel(II) Complex","Acta Crystallographica Section C","1995","51","4","621","623","10.1107/S0108270194011753","","","0.71073","MoKα","","0.0345","0.0291","","0.0709","0.0667","","","","1.022","1.024","1.024","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003687","12.584","0.003","3.894","0.001","6.955","0.001","90","","90","","90","","340.81","0.13","295","","","","","","","","","","see text","3","P m n 21","P 2ac -2","31","","","","- C8 H4 N2 -","- C8 H4 N2 -","- C16 H8 N4 -","2","0.5","KA1110","Janczak, J.; Kubiak, R.","1,2-Dicyanobenzene. A Precursor of Phthalocyanines","Acta Crystallographica Section C","1995","51","7","1399","1401","10.1107/S0108270195001387","","","0.71073","MoKα","","","0.0501","","","0.0614","","","","","0.61","0.61","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2003948","7.532","0.001","3.992","0.001","9.728","0.001","90","","90","","90","","292.5","0.09","293","2","","","","","","","","","see text","4","P m n 21","P 2ac -2","31","","","","- B2 Cs Nb O6 -","- B2 Cs Nb O6 -","- B4 Cs2 Nb2 O12 -","2","0.5","SH1104","Becker, P.; Bohatý, L.; Fröhlich, R.","CsNbOB~2~O~5~: the Basic Structure Type of the Borates <i>AM</i>OB~2~O~5~ (<i>A</i> = K, Rb, Cs, Tl; <i>M</i> = Nb, Ta)","Acta Crystallographica Section C","1995","51","9","1721","1723","10.1107/S0108270195002617","","","0.71073","MoKα","","","0.0241","","","0.0661","","","","","1.023","1.023","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2004719","14.692","0.002","13.88","0.001","9.759","0.001","90","","90","","90","","1990.1","0.4","293","2","293","","","","","","","","","5","P m n 21","P 2ac -2","31","2:1 complex (N-cyclopentyl-4-phenylpyridinium bromide : 4-phenylpyridine)","","","- C43 H48 Br3 N3 O -","- C43 H47 Br3 N3 O -","- C86 H94 Br6 N6 O2 -","2","0.5","DU1122","Wouters, J.; Evrard, G.; Durant, F.; Kalgutkar, A.; Castagnoli, Jnr, N.","An MPP^+^ Analog: the 2:1 <i>N</i>-Cyclopentyl-4-phenylpyridinium Bromide‒4-Phenylpyridine Complex","Acta Crystallographica Section C","1996","52","4","1033","1036","10.1107/S010827019501362X","","","1.54178","CuKα","","0.0562","0.0447","","0.1119","0.0997","","","","1.085","1.104","1.104","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2005371","13.734","0.002","8.281","0.001","6.53","0.001","90","","90","","90","","742.67","0.18","293","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- C18 H24 O3 -","- C18 H24 O3 -","- C36 H48 O6 -","2","0.5","JZ1118","Schormann, N.; Egert, E.","A Fully Cyclo-Substituted Cyclohexane","Acta Crystallographica Section C","1996","52","9","2254","2256","10.1107/S0108270196003885","","","0.71073","MoKα","","","0.049","","","0.056","","","","","1.21","1.21","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2006731","7.1807","0.0001","10.8165","0.0002","12.6864","0.0002","90","","90","","90","","985.35","0.03","143","","143","","","","","","","","","5","P m n 21","P 2ac -2","31","","N-Hydro-4-methylpyridinium Pentachloro(4-methylpyridino)titanate(IV) Acetonitrile at 143K","","- C14 H18 Cl5 N3 Ti -","- C14 H18 Cl5 N3 Ti -","- C28 H36 Cl10 N6 Ti2 -","2","0.5","SK1120","Hensen, Karl; Pickel, Peter; Lemke, Alexander; Bolte, Michael","4-Methylpyridinium Pentachloro(4-methylpyridine-<i>N</i>)titanate(IV) Acetonitrile Solvate at 143K","Acta Crystallographica Section C","1997","53","11","1583","1585","10.1107/S0108270197008949","","","0.71073","MoKα","","0.0548","0.0379","","0.0735","0.0681","","","","1.072","1.094","1.094","","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2006835","5.7094","0.0004","6.8207","0.0004","9.3291","0.0006","90","","90","","90","","363.29","0.04","293","2","293","2","","","","","","","","3","P m n 21","P 2ac -2","31","Europium nitridosilicate","Dieuropium-pentasiliconoctanitride","","- Eu2 N8 Si5 -","- Eu2 N8 Si5 -","- Eu4 N16 Si10 -","2","0.5","JZ1226","Huppertz, Hubert; Schnick, Wolfgang","Eu~2~Si~5~N~8~ and EuYbSi~4~N~7~. The First Nitridosilicates with a Divalent Rare Earth Metal","Acta Crystallographica Section C","1997","53","12","1751","1753","10.1107/S0108270197008767","","","0.71073","MoKα","","0.0278","0.0237","","0.0471","0.0458","","","","1.122","1.133","1.133","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2007646","13.148","0.005","5.834","0.001","6.501","0.002","90","","90","","90","","498.7","0.3","293","2","293","2","","","","","","","","6","P m n 21","P 2ac -2","31","bis(thiourea)cadmium chloride","Bis(thiourea)cadmium Chloride","","- C2 H8 Cd Cl2 N4 S2 -","- C2 H8 Cd Cl2 N4 S2 -","- C4 H16 Cd2 Cl4 N8 S4 -","2","0.5","NA1330","Celia Marcos; José M. Alía; Victor Adovasio; Manuel Prieto; Santiago García-Granda","Bis(thiourea)cadmium Halides","Acta Crystallographica Section C","1998","54","9","1225","1229","10.1107/S0108270198004314","","","0.71073","MoKα","","0.0258","0.0177","","0.0428","0.0397","","","","1.053","1.008","1.008","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2008122","5.621","0.001","8.766","0.001","4.797","0.001","90","","90","","90","","236.37","0.07","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","cobalt ammonium hydrate phosphate","","- Co H6 N O5 P -","- Co H6 N O5 P -","- Co2 H12 N2 O10 P2 -","2","0.5","AV1025","Yakubovich, Olga V.; Karimova, Oksana V.; Dimitrova, Olga V.; Massa, Werner","Layer structure of (NH~4~)CoPO~4~","Acta Crystallographica Section C","1999","55","2","151","153","10.1107/S0108270198011639","","","0.71073","MoKα","","0.0152","0.0145","","","","0.0368","","","","","","1.145","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2012412","10.899","0.0004","5.8759","0.0002","13.3784","0.0005","90","","90","","90","","856.77","0.05","293","2","293","2","","","","","","","","6","P m n 21","P 2ac -2","31","Dicaesium silver zinc thiocyanate","dicaesium(I)-μ-thiocyanate-κ^2^N,S-zinc(II)-tetra-μ-thiocyanato-κ^2^S,N- argentate(I)","","- C5 Ag Cs2 N5 S5 Zn -","- C5 Ag Cs2 N5 S5 Zn -","- C10 Ag2 Cs4 N10 S10 Zn2 -","2","0.5","BR1342","Günes̨, Minna; Valkonen, Jussi","Dicaesium silver zinc thiocyanate, Cs~2~[AgZn(SCN)~5~]","Acta Crystallographica Section C","2002","58","1","i1","i2","10.1107/S0108270101015463","","","0.71073","MoKα","","0.0483","0.0376","","","0.0829","0.0872","","","","","","1.05","","","","has coordinates,has Fobs","176760","2020-10-21","18:00:00",""
"2012476","15.6688","0.001","9.6025","0.0005","9.5303","0.0007","90","","90","","90","","1433.93","0.16","100","2","100","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C24 H38 N2 O12 U -","- C24 H38 N2 O12 U -","- C48 H76 N4 O24 U2 -","2","0.5","AV1095","Thuéry, Pierre; Nierlich, Martine; Masci, Bernardo","First- and second-~sphere coordination of the uranyl ion by bis[2-(2-hydroxyphenoxy)ethoxy]ethane","Acta Crystallographica Section C","2002","58","2","m84","m86","10.1107/S0108270101019047","","","0.71073","MoKα","","0.0443","0.0388","","","0.0889","0.0911","","","","","","1.203","","","","has coordinates,has Fobs","189213","2020-10-21","18:00:00",""
"2013759","7.0399","0.0007","12.5636","0.0012","8.6695","0.0008","90","","90","","90","","766.79","0.13","110","2","110","2","","","","","","","","4","P m n 21","P 2ac -2","31","","N,N-dimethylanilinium 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1H-pyrrol-2-olate","","- C16 H13 N5 O2 -","- C16 H13 N5 O2 -","- C32 H26 N10 O4 -","2","0.5","FG1710","Tafeenko, Viktor A.; Peschar, Rene; Kaukova, Olga V.; Schenk, Henk; Aslanov, Leonid A.","<i>N</i>,<i>N</i>-Dimethylanilinium 3-cyano-4-(dicyanomethylene)-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate","Acta Crystallographica Section C","2004","60","1","o62","o64","10.1107/S0108270103025940","","","0.71073","MoKα","","0.0711","0.0492","","","0.1025","0.1124","","","","","","1.009","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2014191","9.0937","0.0011","5.6809","0.0006","10.383","0.0011","90","","90","","90","","536.39","0.1","193","2","193","2","","","","","","","","5","P m n 21","P 2ac -2","31","","4-(Trimethylammonio)phenyl-4-thiosulfate","","- C9 H13 N O3 S2 -","- C9 H13 N O3 S2 -","- C18 H26 N2 O6 S4 -","2","0.5","JZ1631","Chen, Jin-Xiang; Xu, Qing-Feng; Zhang, Yong; Zain, Sharifuddin M.; Ng, Seik Weng; Lang, Jian-Ping","<i>S</i>-[4-(Trimethylammonio)phenyl]thiosulfate, an aromatic organic thiosulfate","Acta Crystallographica Section C","2004","60","8","o572","o574","10.1107/S010827010401443X","","","0.7107","MoKα","","0.0241","0.0234","","","0.0593","0.0598","","","","","","1.063","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2019669","7.575","0.005","11.41","0.005","10.106","0.005","90","","90","","90","","873.5","0.8","294","2","294","2","","","","","","","","5","P m n 21","P 2ac -2","31","","Poly[diaqua(μ~2~-benzene-1,2-dicarboxylato-κ^2^<i>O</i>^1^:<i>O</i>^2^)(μ~2~-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>')cobalt(II)]","","- C18 H16 Co N2 O6 -","- C18 H12 Co N2 O6 -","- C36 H24 Co2 N4 O12 -","2","0.5","SK3564","Harvey, Miguel Angel; Suarez, Sebastián; Cukiernik, Fabio D.; Baggio, Ricardo","The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H~2~O)~2~]·2H~2~O}~<i>n~</i> into orthorhombic [Co(pht)(bpy)(H~2~O)~2~]~<i>n~</i> (pht is phthalate and bpy is 4,4'-bipyridine)","Acta Crystallographica Section C","2014","70","10","978","982","10.1107/S2053229614020427","","","0.71073","MoKα","","0.0979","0.0635","","","0.1484","0.1705","","","","","","1.003","","","","has coordinates,has disorder,has Fobs","176760","2020-10-21","18:00:00",""
"2021936","10.035","0.0017","5.5937","0.0013","8.9634","0.0017","90","","90","","90","","503.14","0.17","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","norcantharidine - 2-aminoethanol","(3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-(2-Hydroxyethyl)-3a,4,5,6,7,7a-hexahydro-1<i>H</i>-4,7-epoxyisoindole-1,3(2<i>H</i>)-dione","","- C10 H13 N O4 -","- C10 H13 N O4 -","- C20 H26 N2 O8 -","2","0.5","YO3069","Tan, Xue-Jie; Liu, Shuai; Hei, Xiao-Ming; Yang, Feng-Cun; He, Peng-Bing; Guo, Feng; Xing, Dian-Xiang","Structural and theoretical study of four novel norcantharidine derivatives: two new cases of conditional isomorphism","Acta Crystallographica Section C","2020","76","1","75","86","10.1107/S2053229619016164","","","1.54184","CuKα","","0.0588","0.0448","","","0.0899","0.099","","","","","","1.067","","","","has coordinates,has Fobs","246407","2020-10-21","18:00:00",""
"2023242","13.6667","0.0017","4.4102","0.0007","11.2816","0.0014","90","","90","","90","","679.97","0.16","173","2","173","2","","","","","","","","5","P m n 21","P 2ac -2","31","","Poly[[μ-aqua-aquabis(μ~3~-carbamoylcyanonitrosomethanido)barium] monohydrate]","","- C6 H10 Ba N6 O7 -","- C6 H10 Ba N6 O7 -","- C12 H20 Ba2 N12 O14 -","2","0.5","YZ2057","Domasevitch, Kostiantyn V.; Senchyk, Ganna A.; Ponomarova, Vira V.; Lysenko, Andrey B.; Krautscheid, Harald","Three-dimensional alkaline earth metal–organic framework poly[[μ-aqua-aquabis(μ3-carbamoylcyanonitrosomethanido)barium] monohydrate] and its thermal decomposition","Acta Crystallographica Section E Crystallographic Communications","2024","80","9","986","992","10.1107/S2056989024008375","","","0.71073","MoKα","","0.0171","0.0169","","","0.0428","0.0429","","","","","","1.154","","","","has coordinates","294311","2024-08-31","02:04:51",""
"2100345","7.785","0.002","6.43","0.03","6.254","0.003","90","","90","0.02","90","","313.1","1.5","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0423","0.0324","","","0.0779","0.0831","","","","","","1.011","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100346","7.768","0.002","6.42","0.02","6.233","0.002","90","","90","","90","","310.8","1","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0346","0.0319","","","0.0807","0.0821","","","","","","1.218","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2100347","7.668","0.002","6.34","0.02","6.159","0.002","90","","90","0.02","90","","299.4","1","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","trimethylsilyl chloride","chlorotrimethylsilane","","- C3 H9 Cl Si -","- C3 H9 Cl Si -","- C6 H18 Cl2 Si2 -","2","0.5","AV5043","Roman Gajda; Kamil F. Dziubek; Andrzej Katrusiak","Absence of halogen···halogen interactions in chlorotrimethylsilane polymorphs","Acta Crystallographica Section B","2006","62","1","86","93","10.1107/S0108768105037766","","","0.71073","MoKα","","0.0407","0.0391","","","0.0912","0.0922","","","","","","1.272","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2101836","15.029","0.002","9.7954","0.0008","5.9817","0.0011","90","","90","","90","","880.6","0.2","294","1","294","1","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C18 H22 N4 O2 S -","- C18 H22 N4 O2 S -","- C36 H44 N8 O4 S2 -","2","0.5","AB0361","Ferguson, George","Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3)","Acta Crystallographica Section B","1997","53","3","521","533","10.1107/S0108768196014048","","","0.7107","MolybdenumKα","","0.054","0.0323","","0.0863","0.0819","","","","1.1","1.234","1.234","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2101837","14.779","0.002","10.2558","0.0015","5.9817","0.0008","90","","90","","90","","906.6","0.2","294","1","294","1","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C18 H22 N4 O4 S -","- C18 H22 N4 O4 S -","- C36 H44 N8 O8 S2 -","2","0.5","AB0361","Ferguson, George","Crystal Engineering Using Bisphenols and Trisphenols. Complexes with Hexamethylenetetramine (HMTA): Strings, Multiple Helices and Chains-of-Rings in the Crystal Structures of the Adducts of HTMA with 4,4'-Thiodiphenol (1/1), 4,4'-Sulfonyldiphenol (1/1), 4,4'-Isopropylidenediphenol (1/1), 1,1,1-Tris(4-hydroxyphenyl)ethane (1/2) and 1,3,5-Trihydroxybenzene (2/3)","Acta Crystallographica Section B","1997","53","3","521","533","10.1107/S0108768196014048","","","0.7107","MolybdenumKα","","0.0682","0.0421","","0.0947","0.0885","","","","1.034","1.156","1.156","","","","","has coordinates,has Fobs","176768","2020-10-21","18:00:00",""
"2105286","20.1095","0.0006","7.8045","0.0002","11.4938","0.0004","90","","90","","90","","1803.89","0.09","223","2","223","2","","","","","","","","4","P m n 21","P 2ac -2","31","","potassium oxofluoroniobate","","- F28 K10 Nb6 O6 -","- F9.33333 K3.33333 Nb2 O2 -","- F56 K20 Nb12 O12 -","6","1.5","BP5045","Udovenko, Anatoly A.; Laptash, Natalia M.","Dinuclear oxofluorometallates as a new structural type of <i>d</i>^0^ transition metal oxofluoride compound","Acta Crystallographica Section B","2012","68","6","602","609","10.1107/S0108768112042577","","","0.71073","MoKα","","0.0318","0.0314","","","0.0922","0.0925","","","","","","1.18","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2105379","7.823","","7.712","","10.885","","90","","90","","90","","656.703","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ag8 Ge Se6 -","- Ag8 Ge Se6 -","- Ag16 Ge2 Se12 -","2","0.5","","Carre, D.; Ollitrault-Fichet, R.; Flahaut, J.","Structure de Ag8 Ge Se6 beta","Acta Crystallographica B (24,1968-38,1982)","1980","36","","245","249","10.1107/S0567740880003032","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2105672","9.9073","0.0003","9.9073","","9.8703","0.0004","90","","90","","90.642","0.004","968.75","0.05","293","","293","","","","","","","","","3","P m n 21","P 2ac -2","","","","","- Cu8 Ge S6 -","- Cu8 Ge S6 -","- Cu32 Ge4 S24 -","4","1","OH0067","Onoda, Mitsuko; Chen, Xue-An; Kato, Katsuo; Sato, Akira; Wada, Hiroaki","Structure refinement of Cu~8~GeS~6~ using X-ray diffraction data from a multiple-twinned crystal","Acta Crystallographica Section B","1999","55","5","721","725","10.1107/S0108768199004541","","","0.7093","MoKα","","","0.087","","","0.094","","","","","","","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2106080","3.918","","18.072","","19.057","","90","","90","","90","","1349.35","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","K3 Ta4 (F15)","","- F15 K3 Ta4 -","- F15 K3 Ta4 -","- F60 K12 Ta16 -","4","1","","Boukhari, A.; Chaminade, J.P.; Pouchard, M.; Vlasse, M.","Structure of the potassium tantalum fluoride oxide K3 Ta4 F7 O8","Acta Crystallographica B (24,1968-38,1982)","1980","36","","237","240","","","","","","","","","","","","","","","","","","","","","","has coordinates","141248","2020-10-21","18:00:00",""
"2106462","6.941","","6.137","","11.199","","90","","90","","90","","477.043","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","Mg (N H4) (P O4) (H2 O)6","","- H13 Mg N O10 P -","- H13 Mg N O10 P -","- H26 Mg2 N2 O20 P2 -","2","0.5","","Whitaker, A.; Jeffery, J.W.","The crystal structure of struvite, Mg N H4 P O4 (H2 O)6","Acta Crystallographica B (24,1968-38,1982)","1970","26","","1429","1439","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106723","5.743","","4.915","","9.361","","90","","90","","90","","264.231","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Co2 Mn3 O8 -","- Co2 Mn3 O8 -","- Co4 Mn6 O16 -","2","0.5","","Riou, A.; Lecerf, A.","Structure cristalline de Co2 Mn3 O8","Acta Crystallographica B (24,1968-38,1982)","1975","31","","2487","2490","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2107119","7.692","","6.555","","6.299","","90","","90","","90","","317.602","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","Cu2 Cd Ge S4","","- Cd Cu2 Ge S4 -","- Cd Cu2 Ge S4 -","- Cd2 Cu4 Ge2 S8 -","2","0.5","","Parthe, E.; Yvon, K.; Deitch, R.H.","The Crystal Structure of Cu2 Cd Ge S4 and Other Quaternary Normal Tetrahedral Structure Compounds","Acta Crystallographica B (24,1968-38,1982)","1969","25","","1164","1174","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2107401","7.0445","","6.9661","","9.8699","","90","","90","","90","","484.343","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Cu8 Ge S6 -","- Cu8 Ge S6 -","- Cu16 Ge2 S12 -","2","0.5","","Onoda, M.; Sato, A.; Chen, X.-A.; Wada, H.; Kato, K.","Structure refinement of Cu8 GeS 6 using x-ray diffraction data from a multiple-twinned crystal","Acta Crystallographica B (39,1983-)","1999","55","","721","725","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"2108045","3.918","0.003","18.072","0.007","19.057","0.007","90","","90","","90","","1349.4","1.3","","","293","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- F7 K3 O8 Ta4 -","- F7.005 K3 O7.995 Ta4 -","- F28.02 K12 O31.98 Ta16 -","4","1","","Boukhari, A.; Chaminade, J. P.; Pouchard, M.; Vlasse, M.","Structure of the potassium tantalum fluoride oxide K3Ta4F7O8","Acta Crystallographica, Section B","1980","36","","237","240","10.1107/S0567740880003019","","x-ray","0.70929","MoKα","","","0.083","","","","","","","","","","","","","","has coordinates","197027","2020-10-21","18:00:00",""
"2108366","19.316","0.004","3.7013","0.0008","7.7676","0.0018","90","","90","","90","","555.3","0.2","100","","100","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- C16 H9 N3 -","- C16 H9 N3 -","- C32 H18 N6 -","2","0.5","","Kader, Thomas; Stöger, Berthold; Fröhlich, Johannes; Kautny, Paul","The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning, local- and pseudo-symmetry","Acta Crystallographica Section B","2019","75","1","97","106","10.1107/S2052520618017341","","","0.71073","MoKα","","0.0469","0.0405","","","0.0998","0.1041","","","","","","1.07","","","","has coordinates,has disorder,has Fobs","213457","2020-10-21","18:00:00",""
"2200388","19.846","0.004","10.653","0.002","10.469","0.002","90","","90","","90","","2213.4","0.7","100","2","","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C45 H64 Cl2 F N5 -","- C45 H64 Cl2 F N5 -","- C90 H128 Cl4 F2 N10 -","2","0.5","BT6058","Camiolo, Salvatore; Coles, Simon J.; Gale, Philip A.; Hursthouse, Michael B.; Sessler, Jonathan L.","Tetrabutylammonium <i>meso</i>-octamethylcalix[4]pyrrole fluoride dichloromethane solvate","Acta Crystallographica Section E","2001","57","9","o816","o818","10.1107/S1600536801012880","","","0.71073","MoKα","","","0.0744","","","","0.2158","","","","","","1.091","","","","has coordinates,has disorder,has Fobs","176774","2020-10-21","18:00:00",""
"2205611","6.946","0.002","6.157","0.002","11.172","0.006","90","","90","","90","","477.8","0.3","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","ammonium hexaaquacobalt(II) orthophosphate","","- Co H16 N O10 P -","- Co H16 N O10 P -","- Co2 H32 N2 O20 P2 -","2","0.5","WM6054","El Bali, Brahim; Esseli, Rachid; Capitelli, Francesco; Lachkar, Mohammed","Reinvestigation of NH~4~[Co(H~2~O)~6~]PO~4~ based on single-crystal data","Acta Crystallographica Section E","2005","61","4","i52","i54","10.1107/S1600536805007245","","","0.71073","MoKα","","0.0385","0.0293","","","0.0634","0.0663","","","","","","1.08","","","","has coordinates","176432","2020-10-21","18:00:00",""
"2205826","8.1395","0.0009","6.9394","0.0008","6.6014","0.0007","90","","90","","90","","372.87","0.07","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","silver cadmium gallium sulfide","silver dicadmium(II) gallium tetrasulfide","","- Ag Cd2 Ga S4 -","- Ag Cd2 Ga S4 -","- Ag2 Cd4 Ga2 S8 -","2","0.5","WM6063","Pervukhina, Natalie V.; Atuchin, Viktor V.; Parasyuk, Oleg V.","Redetermination of the quaternary phase silver dicadmium gallium tetrasulfide, AgCd~2~GaS~4~","Acta Crystallographica Section E","2005","61","5","i91","i93","10.1107/S1600536805012341","","","0.71073","MoKα","","0.0472","0.0376","","","0.108","0.1133","","","","","","1.077","","","","has coordinates","176774","2020-10-21","18:00:00",""
"2208194","5.68","0.0003","9.4389","0.0005","4.4656","0.0002","90","","90","","90","","239.41","0.02","173","2","173","2","","","","","","","","4","P m n 21","P 2ac -2","31","","Lead(II) perrhenate(VII) chloride","","- Cl O4 Pb Re -","- Cl O4 Pb Re -","- Cl2 O8 Pb2 Re2 -","2","0.5","WM6124","Charkin, Dmitri O.; Plachinda, Pavel A.; Pervukhina, Natalie V.; Borisov, Stanislav V.; Magarill, Svetlana A.","PbCl(ReO~4~), a derivative of the matlockite (PbFCl) structure","Acta Crystallographica Section E","2006","62","2","i23","i25","10.1107/S1600536805042613","","","0.71073","MoKα","","0.0349","0.0348","","","0.0886","0.0886","","","","","","1.271","","","","has coordinates,has Fobs","176774","2020-10-21","18:00:00",""
"2208751","23.44","0.005","7.5873","0.0015","3.996","0.0008","90","","90","","90","","710.7","0.3","293","","293","","","","","","","","","4","P m n 21","P 2ac -2","31","","Diquino[3,4-b;4',3'-e][1,4]dithiine","","- C18 H10 N2 S2 -","- C18 H10 N2 S2 -","- C36 H20 N4 S4 -","2","0.5","WN2007","Céline Besnard; Christian Kloc; Theo Siegrist; Christer Svensson; Krystian Pluta","Diquino[3,4-<i>b</i>;4',3'-<i>e</i>][1,4]dithiine","Acta Crystallographica Section E","2006","62","4","o1333","o1335","10.1107/S1600536806007793","","","0.902","Synchrotron","","0.034","0.034","","0.0766","0.0766","0.0766","","","","","","0.9641","","","","has coordinates,has Fobs","201973","2020-10-21","18:00:00",""
"2209930","23.625","0.003","7.3299","0.0009","4.1297","0.0005","90","","90","","90","","715.14","0.15","293","","293","","","","","","","","","5","P m n 21","P 2ac -2","31","","Diquino[4,3-b;3',4'-e][1,4]thiaselenine","","- C18 H10 N2 S Se -","- C18 H10 N2 S Se -","- C36 H20 N4 S2 Se2 -","2","0.5","LH2116","Céline Besnard; Christian Kloc; Theo Siegrist; Christer Svensson; Krystian Pluta","Diquino[4,3-<i>b</i>;3',4'-<i>e</i>][1,4]thiaselenine","Acta Crystallographica Section E","2006","62","8","o3203","o3205","10.1107/S1600536806025232","","","1.089","synchrotron","","0.0315","0.0241","","0.0515","0.0474","0.0515","","","","","","1.0408","","","","has coordinates,has Fobs","201973","2020-10-21","18:00:00",""
"2210654","9.288","0.0019","8.816","0.0018","4.812","0.001","90","","90","","90","","394.02","0.14","294","2","294","2","","","","","","","","5","P m n 21","P 2ac -2","31","","Phenylmethanesulfonyl fluoride","","- C7 H6 F O2 S -","- C7 H6 F O2 S -","- C14 H12 F2 O4 S2 -","2","0.5","HK2112","Wu, Jun-Hua; Fang, Rui-Qin; Shen, Li","Phenylmethanesulfonyl fluoride","Acta Crystallographica Section E","2006","62","10","o4251","o4252","10.1107/S1600536806034726","","","0.71073","MoKα","","0.0519","0.0427","","","0.1088","0.1149","","","","","","1.101","","","","has coordinates,has Fobs","176787","2020-10-21","18:00:00",""
"2211516","18.901","0.005","6.258","0.0014","6.267","0.0019","90","","90","","90","","741.3","0.3","294","2","294","2","","","","","","","","3","P m n 21","P 2ac -2","31","","2,6-di-tert-butyl-4-(hydroxymethyl)phenol","","- C15 H24 O2 -","- C15 H24 O2 -","- C30 H48 O4 -","2","0.5","LH2244","Bai, Guo-Yi; Simpson, Jim; Chen, Yong; Li, Jiang-Sheng; Ning, Hui-Sen","2,6-Di-<i>tert</i>-butyl-4-(hydroxymethyl)phenol","Acta Crystallographica Section E","2006","62","12","o5719","o5721","10.1107/S160053680604791X","","","0.71073","MoKα","","0.0675","0.064","","","0.1937","0.2012","","","","","","1.115","","","","has coordinates,has disorder,has Fobs","176787","2020-10-21","18:00:00",""
"2211710","38.366","0.014","4.837","0.0018","5.298","0.0019","90","","90","","90","","983.2","0.6","298","2","298","2","","","","","","","","5","P m n 21","P 2ac -2","31","","N,N'-Bis(3,4-methylenedioxybenzyl)propane-1,3-diammonium dichloride","","- C19 H24 Cl2 N2 O4 -","- C19 H24 Cl2 N2 O4 -","- C38 H48 Cl4 N4 O8 -","2","0.5","AT2186","Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Ding, Tie-Zhu","<i>N</i>,<i>N</i>'-Bis(3,4-methylenedioxybenzyl)propane-1,3-diammonium dichloride","Acta Crystallographica Section E","2007","63","1","o313","o314","10.1107/S1600536806053554","","","0.71073","MoKα","","0.0514","0.0421","","","0.0948","0.0988","","","","","","1.05","","","","has coordinates,has Fobs","176787","2020-10-21","18:00:00",""
"2213915","23.3617","0.0007","4.9121","0.0001","7.9431","0.0002","90","","90","","90","","911.51","0.04","100","0.1","100","0.1","","","","","","","","5","P m n 21","P 2ac -2","31","","Aqua{4,4'-dimethoxy-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-κ^4^O,O',N,N'}zinc(II)","","- C22 H20 N2 O5 Zn -","- C22 H20 N2 O5 Zn -","- C44 H40 N4 O10 Zn2 -","2","0.5","NG2265","Naser Eltaher Eltayeb; Siang Guan Teoh; Suchada Chantrapromma; Hoong-Kun Fun; Kamarulazizi Ibrahim","Aqua{4,4'-dimethoxy-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>O</i>',<i>N</i>,<i>N</i>'}zinc(II)","Acta Crystallographica Section E","2007","63","6","m1633","m1634","10.1107/S1600536807022064","","","0.71073","MoKα","","0.0304","0.0271","","","0.0702","0.0817","","","","","","1.164","","","","has coordinates,has Fobs","176787","2020-10-21","18:00:00",""
"2215348","19.137","0.002","8.0716","0.0015","6.1464","0.0013","90","","90","","90","","949.4","0.3","298","2","298","2","","","","","","","","4","P m n 21","P 2ac -2","31","","1,3-Bis(2-hydroxybenzyl)-2,2-dimethyl-2,3-dihydro-1<i>H</i>-benzimidazole","","- C23 H24 N2 O2 -","- C23 H24 N2 O2 -","- C46 H48 N4 O4 -","2","0.5","BG2092","Yang, Shu-Ping; Wang, Da-Qi; Han, Li-Jun; Xia, Hai-Tao","1,3-Bis(2-hydroxybenzyl)-2,2-dimethyl-2,3-dihydro-1<i>H</i>-benzimidazole","Acta Crystallographica Section E","2007","63","10","o4088","o4088","10.1107/S1600536807044601","","","0.71073","MoKα","","0.0471","0.0379","","","0.1028","0.1179","","","","","","1.189","","","","has coordinates,has Fobs","176787","2020-10-21","18:00:00",""
"2215902","18.069","0.003","8.2939","0.0012","5.6759","0.0008","90","","90","","90","","850.6","0.2","297","2","297","2","","","","","","","","5","P m n 21","P 2ac -2","31","","4,4'-Bipyridine‒2,4,5,6-tetrafluoro-1,3-diiodobenzene (1/1)","","- C16 H8 F4 I2 N2 -","- C16 H8 F4 I2 N2 -","- C32 H16 F8 I4 N4 -","2","0.5","FJ2045","Pierangelo Metrangolo; Franck Meyer; Tullio Pilati; Giuseppe Resnati; Giancarlo Terraneo","4,4'-Bipyridine‒2,4,5,6-tetrafluoro-1,3-diiodobenzene (1/1)","Acta Crystallographica Section E","2007","63","11","o4243","o4243","10.1107/S1600536807047630","","","0.71069","MoKα","","0.0392","0.0298","","","0.0689","0.0741","","","","","","1.06","","","","has coordinates,has Fobs","176787","2020-10-21","18:00:00",""
"2219033","20.26","0.004","5.938","0.0012","5.377","0.0011","90","","90","","90","","646.9","0.2","294","2","294","2","","","","","","","","5","P m n 21","P 2ac -2","31","Bis(3-nitrophenyl) sulfone","Bis(3-nitrophenyl) sulfone","","- C12 H8 N2 O6 S -","- C12 H8 N2 O6 S -","- C24 H16 N4 O12 S2 -","2","0.5","HK2478","Yao, Wei; Li, Fang-Shi; Yu, Da-Sheng; Liu, Mei-Juan; Zhu, Jin-Na","Bis(3-nitrophenyl) sulfone","Acta Crystallographica Section E","2008","64","8","o1378","","10.1107/S160053680801917X","","","0.71073","MoKα","","0.0365","0.0319","","","0.0826","0.0864","","","","","","1","","","","has coordinates,has Fobs","176787","2020-10-21","18:00:00",""
"2221696","5.4069","0.0002","10.4079","0.0006","7.1958","0.0004","90","","90","","90","","404.94","0.04","120","","120","","","","","","","","","5","P m n 21","P 2ac -2","31","","Dilead(II) hydrogenphosphite dinitrate","","- H N2 O9 P Pb2 -","- H N2 O9 P Pb2 -","- H2 N4 O18 P2 Pb4 -","2","0.5","HB2952","Ouarsal, Rachid; Lachkar, Mohammed; Dušek, Michal; Fejfarová, Karla; El Bali, Brahim","Dilead(II) hydrogenphosphite dinitrate","Acta Crystallographica Section E","2009","65","5","i35","","10.1107/S1600536809014469","","","0.71069","MoKα","","0.0117","0.0115","","","0.0296","0.0296","","","","","","1.25","","","","has coordinates,has Fobs","176435","2020-10-21","18:00:00",""
"2229791","5.902","0.0007","9.7792","0.0012","4.9901","0.0006","90","","90","","90","","288.01","0.06","100","2","100","2","","","","","","","","5","P m n 21","P 2ac -2","31","","Poly[aqua(μ-vinylphosphonato)cadmium]","","- C2 H5 Cd O4 P -","- C2 H5 Cd O4 P -","- C4 H10 Cd2 O8 P2 -","2","0.5","PK2298","Congiardo, Laura K. Byington; Mague, Joel T.; Funk, Aaron R.; Yngard, Ria; Knight, D. Andrew","Poly[aqua(μ-vinylphosphonato)cadmium]","Acta Crystallographica Section E","2011","67","4","m450","m451","10.1107/S160053681100780X","","","0.71073","MoKα","","0.0201","0.0199","","","0.0526","0.0527","","","","","","1.156","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2229829","7.4374","0.0001","6.4001","0.0001","6.1394","0.0001","90","","90","","90","","292.236","0.008","296","2","296","2","","","","","","","","4","P m n 21","P 2ac -2","31","","dicopper(I) zinc silicon tetrasulfide","","- Cu2 S4 Si Zn -","- Cu2 S4 Si Zn -","- Cu4 S8 Si2 Zn2 -","2","0.5","SI2337","Rosmus, Kimberly A.; Aitken, Jennifer A.","Cu~2~ZnSiS~4~","Acta Crystallographica Section E","2011","67","4","i28","","10.1107/S1600536811008889","","","0.71073","MoKα","","0.0213","0.0196","","","0.0504","0.0509","","","","","","1.139","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2232276","14.9779","0.0018","7.3709","0.001","5.8157","0.001","90","","90","","90","","642.06","0.16","113","2","113","2","","","","","","","","6","P m n 21","P 2ac -2","31","","Diphenyl chlorothiophosphonate","","- C12 H10 Cl O2 P S -","- C12 H10 Cl O2 P S -","- C24 H20 Cl2 O4 P2 S2 -","2","0.5","HB6430","Zhang, Yan-Fei; Zhao, Pei-Hua; Liu, Jun-Jie; Zhao, Gui-Zhe","Diphenyl chlorothiophosphonate","Acta Crystallographica Section E","2011","67","11","o2861","","10.1107/S160053681104030X","","","0.71073","MoKα","","0.029","0.026","","","0.0586","0.0594","","","","","","1.012","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2233727","19.329","0.004","6.7967","0.0012","8.2501","0.0016","90","","90","","90","","1083.8","0.4","298","2","298","2","","","","","","","","4","P m n 21","P 2ac -2","31","","2,4-Bis(4-ethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one","","- C25 H31 N O3 -","- C25 H31 N O3 -","- C50 H62 N2 O6 -","2","0.5","BQ2338","Park, Dong Ho; Ramkumar, V.; Parthiban, P.","2,4-Bis(4-ethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one","Acta Crystallographica Section E","2012","68","3","o779","o780","10.1107/S1600536812006563","","","0.71073","MoKα","","0.0501","0.0368","","","0.0868","0.0942","","","","","","1.049","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"2236012","23.162","0.007","5.0997","0.0014","7.769","0.002","90","","90","","90","","917.7","0.4","296","2","296","2","","","","","","","","5","P m n 21","P 2ac -2","31","","Aqua{4,4'-dimethoxy-2,2'-[pyridine-2,3- diylbis(nitrilomethanylylidene)]diphenolato}copper(II)","","- C21 H19 Cu N3 O5 -","- C21 H19 Cu N3 O5 -","- C42 H38 Cu2 N6 O10 -","2","0.5","WM2656","Benghanem, Fatiha; Benramdane, Razika; Bouacida, Sofiane; Keraghel, Saida; Ourari, Ali","Aqua{4,4'-dimethoxy-2,2'-[pyridine-2,3-diylbis(nitrilomethanylylidene)]diphenolato}copper(II)","Acta Crystallographica Section E","2012","68","8","m1069","m1070","10.1107/S1600536812031273","","","0.71073","MoKα","","0.0446","0.0318","","","0.0571","0.0604","","","","","","0.893","","","","has coordinates,has disorder,has Fobs","176798","2020-10-21","18:00:00",""
"2236685","6.3133","0.0016","5.3677","0.0014","4.9685","0.0012","90","","90","","90","","168.37","0.07","295","","295","","","","","","","","","4","P m n 21","P 2ac -2","31","","dilithium manganese(II) silicate","","- Li2 Mn O4 Si -","- Li2 Mn O4 Si -","- Li4 Mn2 O8 Si2 -","2","0.5","WM2658","Sato, Mineo; Ishigaki, Tadashi; Uematsu, Kazuyoshi; Toda, Kenji; Okawa, Hirokazu","Redetermination of the low-temperature polymorph of Li~2~MnSiO~4~ from single-crystal X-ray data","Acta Crystallographica Section E","2012","68","9","i68","i69","10.1107/S1600536812035040","","","0.71069","MoKα","","0.0146","0.0145","","","0.0366","0.0366","","","","","","1.137","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2236697","11.6491","0.0005","4.9175","0.0002","4.6746","0.0002","90","","90","","90","","267.78","0.02","293","2","293","2","","","","","","","Yukspor Mountain, Khibiny Massif, Kola Peninsula, Russia","4","P m n 21","P 2ac -2","31","Clinobarylite","Barium diberyllium disilicate","Barylite","- Ba Be2 O7 Si2 -","- Ba Be2 O7 Si2 -","- Ba2 Be4 O14 Si4 -","2","0.5","WM2678","Domizio, Adrien J. Di; Downs, Robert T.; Yang, Hexiong","Redetermination of clinobarylite, BaBe~2~Si~2~O~7~","Acta Crystallographica Section E","2012","68","10","i78","i79","10.1107/S1600536812040457","","","0.71073","MoKα","","0.0114","0.011","","","0.0259","0.026","","","","","","1.078","","","","has coordinates,has Fobs","282068","2023-03-26","10:12:40",""
"2236721","13.6224","0.0003","4.1923","0.0002","10.218","0.0003","90","","90","","90","","583.54","0.04","100","2","100","2","","","","","","","","5","P m n 21","P 2ac -2","31","","Poly[(μ~5~-2,2'-bipyridine-5,5'-dicarboxylato)lead(II)]","","- C12 H6 N2 O4 Pb -","- C12 H6 N2 O4 Pb -","- C24 H12 N4 O8 Pb2 -","2","0.5","XU5606","Sertçelik, Mustafa; Çaylak Delibaş, Nagihan; Çevik, Sabri; Necefoğlu, Hacali; Hökelek, Tuncer","Poly[(μ~5~-2,2'-bipyridine-5,5'-dicarboxylato)lead(II)]","Acta Crystallographica Section E","2012","68","9","m1196","m1197","10.1107/S1600536812035647","","","0.71073","MoKα","","0.0191","0.0186","","","0.0544","0.0549","","","","","","1.24","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2237865","8.195","0.003","7.289","0.003","6.721","0.003","90","","90","","90","","401.5","0.3","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","4-Cyano-1-methylpyridinium nitrate","","- C7 H7 N3 O3 -","- C7 H7 N3 O3 -","- C14 H14 N6 O6 -","2","0.5","HB7076","McCormick, Cameron A.; Nguyen, Vu D.; Renfro, Heather E.; Koplitz, Lynn V.; Mague, Joel T.","4-Cyano-1-methylpyridinium nitrate","Acta Crystallographica Section E","2013","69","6","o981","o982","10.1107/S1600536813014025","","","0.71073","MoKα","","0.039","0.0384","","","0.0912","0.0918","","","","","","1.09","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2243197","22.9297","0.0004","4.591","0.0001","7.09","0.0001","90","","90","","90","","746.37","0.02","95","","95","","","","","","","","","5","P m n 21","P 2ac -2","31","","Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate","","- C12 H17 N4 O6 P -","- C12 H17 N4 O6 P -","- C24 H34 N8 O12 P2 -","2","0.5","EB2010","Fábry, Jan","Bis(3-carbamoylpyridin-1-ium) phosphite monohydrate","Acta Crystallographica Section E","2018","74","9","1295","1298","10.1107/S2056989018011192","","","1.54184","CuKα","","0.0188","0.0188","","","0.0535","0.0535","","","","","","2.21","","","","has coordinates,has Fobs","227663","2020-10-21","18:00:00",""
"2311411","7.8273","0.001","6.4466","0.001","6.1304","0.0008","90","","90","","90","","309.34","0.07","173","2","173","2","","","","","","","","3","P m n 21","P 2ac -2","31","","Lithium tetrachloridoaluminate","","- Al Cl4 Li -","- Al Cl4 Li -","- Al2 Cl8 Li2 -","2","0.5","WM5410","Prömper, Stephan W; Frank, Walter","Lithium tetra-chlorido-aluminate, LiAlCl<sub>4</sub>: a new polymorph (<i>oP</i>12, <i>Pmn</i>2<sub>1</sub>) with Li<sup>+</sup> in tetra-hedral inter-stices.","Acta crystallographica. Section E, Crystallographic communications","2017","73","Pt 10","1426","1429","10.1107/S205698901701235X","","","0.71073","MoKα","","0.0309","0.0282","","","0.074","0.0745","","","","","","1.207","","","","has coordinates","245864","2020-10-21","18:00:00",""
"2312275","7.60853","0.00011","6.48071","0.00009","6.24923","0.0001","90","","90","","90","","308.141","0.008","296","","296","","","","","","","","","4","P m n 21","P 2ac -2","31","Copper cadmium silicon sulfide","Copper cadmium silicon sulfide","","- Cd Cu2 S4 Si -","- Cd Cu2 S4 Si -","- Cd2 Cu4 S8 Si2 -","2","0.5","VX3001","Treece, Megan M.; Kelly, Jordan C.; Rosello, Kate E.; Craig, Andrew J.; Aitken, Jennifer A.","Accurate X-ray diffraction data required for proper evaluation of bond valence sums and global instability indexes: redetermination of the crystal structures of diamond-like Cu<sub>2</sub>CdSiS<sub>4</sub> and Cu<sub>2</sub>HgSnS<sub>4</sub> as a case study.","Acta crystallographica. Section C, Structural chemistry","2023","79","9","","","10.1107/S2053229623006848","","","0.71073","MoKα","","0.0221","0.0221","","","0.047","0.047","","","","","","1.269","","","","has coordinates,has Fobs","285784","2023-08-16","01:49:27",""
"2312657","14.0977","0.0011","7.1607","0.0005","8.8504","0.0005","90","","90","","90","","893.44","0.11","110","2","110","2","","","","","","","","4","P m n 21","P 2ac -2","31","","1,2-Bis(phenylsulfanyl)ferrocene","","- C22 H18 Fe S2 -","- C22 H18 Fe S2 -","- C44 H36 Fe2 S4 -","2","0.5","UX3008","Blockhaus, Tobias; Sünkel, Karlheinz","Molecular and crystal structures of six poly(arylsulfinyl)- and poly(arylsulfanyl)ferrocenes.","Acta crystallographica. Section C, Structural chemistry","2024","80","Pt 11","716","727","10.1107/S2053229624009318","","","0.71073","MoKα","","0.0276","0.025","","","0.058","0.0598","","","","","","1.053","","","","has coordinates","296763","2024-12-07","17:07:03",""
"3000041","6.36216","0.00017","12.7523","0.0004","11.4102","0.0003","90","","90","","90","","925.73","0.05","295","","295","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Al3 Cs6 F15 -","- Al3 Cs6 F15 -","- Al6 Cs12 F30 -","2","0.5","","Armel Le Bail; Lubomir Smrcok","Face-sharing octahedra in Cs~2~AlF~5~ and Cs~3~Al~2~F~9~","Powder Diffraction","2015","30","2","130","138","10.1017/S0885715614001444","powder diffraction","","1.5418","CuKα","","","","","","","","","3.953","2.569","","","","","","","has coordinates","176722","2020-10-21","18:00:00",""
"3000517","3.2144010023","","2.6988172627","","9.4693509838","","90","","90","","90","","82.147","","","","","","","","","","","","","3","P m n 21","P 2ac -2","","","","","- Ca H14 Li2 -","","","","","","Morgan Redington","","To be published in Chemistry of Materials","","","","","","","","","","","","","","","","","","","","","","","","","","","","291921","2024-05-17","14:26:25","2024-11-17"
"4001054","6.0327","0.0015","12.4065","0.0027","10.431","0.0032","90","","90","","90","","780.7","0.4","","","298","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Ba6 H Nb3 O14 -","- Ba6 H Nb3 O14 -","- Ba12 H2 Nb6 O28 -","2","0.5","","Ling, Chris D.; Avdeev, Maxim; Kutteh, Ramzi; Kharton, Vladislav V.; Yaremchenko, Aleksey A.; Fialkova, Svitlana; Sharma, Neeraj; Macquart, René B; Hoelzel, Markus; Gutmann, Matthias","Structures, Phase Transitions, Hydration, and Ionic Conductivity of Ba4Nb2O9","Chemistry of Materials","2009","21","16","3853","","10.1021/cm901644e","powder diffraction","neutron","1.621","","","","","","","","","0.08466","","2.83","","","","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4001283","10.864","0.002","4.448","0.0009","4.2396","0.0008","90","","90","","90","","204.87","0.07","293","2","293","2","","","","","","","","3","P m n 21","P 2ac -2","31","β-Tin-tetraborate","Tin (II) - tetraborate","","- B4 O7 Sn -","- B4 O7 Sn -","- B8 O14 Sn2 -","2","0.5","","Knyrim, Johanna S.; Schappacher, Falko M.; Pöttgen, Rainer; Schmedt auf der Günne, Jörn; Johrendt, Dirk; Huppertz, Hubert","Pressure-Induced Crystallization and Characterization of the Tin Borate β-SnB4O7","Chemistry of Materials","2007","19","2","254","","10.1021/cm061946w","","","0.71073","MoKα","","0.0155","0.0145","","","0.0322","0.0324","","","","","","1.064","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4002577","5.87961","","7.3156","","9.13945","","90","","90","","90","","393.114","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Zr (Mo O4)2","","- Mo2 O8 Zr -","- Mo2 O8 Zr -","- Mo4 O16 Zr2 -","2","0.5","","Allen, S.; Warmingham, N.R.; Gover, R.K.B.; Evans, J.S.O.","Synthesis, structure and thermal contraction of a new low-temperature polymorph of Zr Mo2 O8","Chemistry of Materials (1,1989-)","2003","15","","3406","3410","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4003140","5.5672","0.0001","8.2191","0.0002","4.7841","0.0001","90","","90","","90","","218.908","0.008","224","8","224","8","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- H2 K Mg O5 P -","- H2 K Mg O5 P -","- H4 K2 Mg2 O10 P2 -","2","0.5","","Bai, Zhiyong; Hu, Chun-Li; Liu, Lehui; Zhang, Lizhen; Huang, Yisheng; Yuan, Feifei; Lin, Zhoubin","KMg(H2O)PO4: A Deep-Ultraviolet Transparent Nonlinear Optical Material Derived from KTiOPO4","Chemistry of Materials","2019","31","22","9540","","10.1021/acs.chemmater.9b03950","","x-ray","1.3405","GaKα","","0.0184","0.0183","","","0.0459","0.046","","","","","","1.019","","","","has coordinates","246545","2020-10-21","18:00:00",""
"4003895","17.3681","0.001","6.0644","0.0003","5.9834","0.0003","90","","90","","90","","630.21","0.06","100","0.3","100","0.3","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C2 H14 Br4 N4 Pb -","- C2 H14 Br4 N4 Pb -","- C4 H28 Br8 N8 Pb2 -","2","0.5","","Mączka, Mirosław; Zaręba, Jan K.; Gągor, Anna; Stefańska, Dagmara; Ptak, Maciej; Roleder, Krystian; Kajewski, Dariusz; Soszyński, Andrzej; Fedoruk, Katarzyna; Sieradzki, Adam","[Methylhydrazinium]2PbBr4, a Ferroelectric Hybrid Organic‒Inorganic Perovskite with Multiple Nonlinear Optical Outputs","Chemistry of Materials","2021","","","","","10.1021/acs.chemmater.0c04440","","x-ray","0.71073","MoKα","","0.0258","0.0254","","","0.0651","0.0654","","","","","","1.09","","","","has coordinates","263496","2021-03-31","22:28:33",""
"4003896","17.8177","0.001","6.0555","0.0003","6.0155","0.0003","90","","90","","90","","649.04","0.06","300.1","0.2","300.1","0.2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C2 H14 Br4 N4 Pb -","- C2 H14 Br4 N4 Pb -","- C4 H28 Br8 N8 Pb2 -","2","0.5","","Mączka, Mirosław; Zaręba, Jan K.; Gągor, Anna; Stefańska, Dagmara; Ptak, Maciej; Roleder, Krystian; Kajewski, Dariusz; Soszyński, Andrzej; Fedoruk, Katarzyna; Sieradzki, Adam","[Methylhydrazinium]2PbBr4, a Ferroelectric Hybrid Organic‒Inorganic Perovskite with Multiple Nonlinear Optical Outputs","Chemistry of Materials","2021","","","","","10.1021/acs.chemmater.0c04440","","x-ray","0.71073","MoKα","","0.032","0.028","","","0.0628","0.0644","","","","","","1.022","","","","has coordinates","263497","2021-03-31","22:28:50",""
"4004080","15.1422","0.0001","8.125613","0.000064","5.176215","0.000036","90","","90","","90","","636.88","0.008","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","JBW_hydrated","","","- Al3 K Na2 O12 Si3 -","- Al3 K Na2 O12.7762 Si3 -","- Al6 K2 Na4 O25.5524 Si6 -","2","0.5","","Asselman, K.; Radhakrishnan, S.; Pellens, N.; Vinod Chandran, C.; Houlleberghs, M.; Xu, Y.; Martens, J. A.; Breynaert, E.","HSIL-Based Synthesis of Ultracrystalline K,Na-JBW, a Zeolite Exhibiting Exceptional Framework Ordering and Flexibility","Chemistry of Materials","2022","34","","7159","","","","","","","","","","","","","","","","","","","","","","","has coordinates","278564","2022-10-13","20:00:30",""
"4020198","25.6814","0.0005","6.0774","0.0001","3.8911","0.0001","90","","90","","90","","607.31","0.02","120","1","120","1","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- C16 H8 S3 -","- C16 H8 S3 -","- C32 H16 S6 -","2","0.5","","Wex, Brigitte; Kaafarani B. R.; Kirschbaum, Kristin; Neckers, Douglas, C.","","Journal of Organic Chemistry","2005","70","","4502","4505","10.1021/jo048010w","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"4020381","18.381","0.004","6.1799","0.0012","6.1865","0.0012","90","","90","","90","","702.7","0.2","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C7.5 H7 N2 S0.5 -","- C7.5 H7 N2 S0.5 -","- C30 H28 N8 S2 -","4","1","","Fangfang Jian; Pusu Zhao; Lan Zhang; Yuxia Hou","Synthesis of 2,3-Diaryltetrazole-5-thiones and Theoretical Studies on Atomic Charge Distributions of 2,3-Diphenyltetrazole-5-thione","Journal of Organic Chemistry","2005","70","","8322","8326","10.1021/jo0504767","","","","","","","","","","","","","","","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4024112","15.031","0.0006","12.7781","0.0005","9.6823","0.0004","90","","90","","90","","1859.66","0.13","294","2","294","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C39 H50 Cl2 S6 -","- C39 H50 Cl2 S6 -","- C78 H100 Cl4 S12 -","2","0.5","","Ling Zhou; Tao-Xiang Zhang; Bing-Rui Li; Xiao-Ping Cao; Dietmar Kuck","C~3v~-Symmetrical Tribenzotriquinacenes Extended by Six C~1~-Functional Groups and the First Triquinacene-Based Tris(dithiametacyclophanes)","Journal of Organic Chemistry","2007","72","","6382","6389","10.1021/jo070565e","","","0.71073","MoKα","","0.0684","0.0627","","","0.171","0.1766","","","","","","1.057","","","","has coordinates,has disorder","178420","2020-10-21","18:00:00",""
"4024654","24.358","0.002","6.0556","0.0004","7.4113","0.0004","90","","90","","90","","1093.18","0.13","173","2","173","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C21 H25 Cl2 N7 -","- C21 H25 Cl2 N7 -","- C42 H50 Cl4 N14 -","2","0.5","","Yan Li; Brian O. Patrick; David Dolphin","Near-Infrared Absorbing Azo Dyes: Synthesis and X-ray Crystallographic and Spectral Characterization of Monoazopyrroles, Bisazopyrroles, and a Boron-Azopyrrole Complex","Journal of Organic Chemistry","2009","74","","5237","5243","10.1021/jo9003019","","","0.71073","MoKα","","0.0454","0.0391","","","0.1011","0.1048","","","","","","1.041","","","","has coordinates","178425","2020-10-21","18:00:00",""
"4031830","20.099","0.006","11.717","0.004","7.027","0.002","90","","90","","90","","1654.9","0.9","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","4,7-bis(5-methylthiophen-2-yl)-5,6-diycanobenzo[c][1,2,5]thiadiazole","","- C18 H10 N4 S3 -","- C18 H10 N4 S3 -","- C72 H40 N16 S12 -","4","1","","Zhang, Junxiang; Parker, Timothy C.; Chen, Wayne; Williams, LaRita; Khrustalev, Victor N.; Jucov, Evgheni V.; Barlow, Stephen; Timofeeva, Tatiana V.; Marder, Seth R.","C-H-Activated Direct Arylation of Strong Benzothiadiazole and Quinoxaline-Based Electron Acceptors.","The Journal of organic chemistry","2016","81","2","360","370","10.1021/acs.joc.5b02551","","","0.71073","MoKα","","0.0379","0.0318","","","0.0763","0.0791","","","","","","1.053","","","","has coordinates","175695","2020-10-21","18:00:00",""
"4032475","14.218","0.002","3.651","0.0007","7.7954","0.0013","90","","90","","90","","404.66","0.12","100","","100","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- C6 N6 S3 -","- C6 N6 S3 -","- C12 N12 S6 -","2","0.5","","Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.","Molecular Organization of 2,1,3-Benzothiadiazoles in the Solid State.","The Journal of organic chemistry","2017","","","","","10.1021/acs.joc.6b02778","","x-ray","1.34139","GaKα","","0.0426","0.0387","","","0.0957","0.0979","","","","","","1.124","","","","has coordinates","196194","2020-10-21","18:00:00",""
"4033602","6.0161","0.0013","7.0221","0.0017","7.62","0.002","90","","90","","90","","321.91","0.13","173","2","173","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C4 H8 Cl F2 N -","- C4 H8 Cl F2 N -","- C8 H16 Cl2 F4 N2 -","2","0.5","","Chernykh, Anton V.; Melnykov, Kostiantyn P.; Tolmacheva, Nataliya A.; Kondratov, Ivan S.; Radchenko, Dmytro S.; Daniliuc, Constantin G.; Volochnyuk, Dmitriy M.; Ryabukhin, Sergey V.; Kuchkovska, Yuliya O.; Grygorenko, Oleksandr O.","Last of the gem-Difluorocycloalkanes: Synthesis and Characterization of 2,2-Difluorocyclobutyl-Substituted Building Blocks.","The Journal of organic chemistry","2019","84","13","8487","8496","10.1021/acs.joc.9b00719","","","0.71073","MoKα","","0.0255","0.0244","","","0.0598","0.0605","","","","","","1.023","","","","has coordinates","223221","2020-10-21","18:00:00",""
"4038390","14.7692","0.0017","10.2619","0.0012","5.9666","0.0006","90","","90","","90","","904.3","0.17","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C19 H22 Cl2 O4 -","- C19 H22 Cl2 O4 -","- C38 H44 Cl4 O8 -","2","0.5","","Chang, Meng-Yang; Tsai, Yu-Lin; Chen, Hsing-Yin","CuBr<sub>2</sub>-Mediated One-Pot Synthesis of Sulfonyl 9-Fluorenylidenes.","The Journal of organic chemistry","2020","","","","","10.1021/acs.joc.0c00035","","","0.71073","MoKα","","0.0304","0.0293","","","0.0788","0.0795","","","","","","1.064","","","","has coordinates","252123","2020-10-21","18:00:00",""
"4061291","14.0615","0.0008","17.1605","0.0009","9.5865","0.0005","90","","90","","90","","2313.2","0.2","193","2","193","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C47 H74 F5 N O P2 Pd -","- C47 H74 F5 N O P2 Pd -","- C94 H148 F10 N2 O2 P4 Pd2 -","2","0.5","","","","Organometallics","2004","","","","","10.1021/om049448p","","","","","","","","","","","","","","","","","","","","","has coordinates","277847","2022-09-14","22:28:06",""
"4062228","10.6688","0.0006","10.2497","0.0006","12.1164","0.0007","90","","90","","90","","1324.95","0.13","173","2","173","2","","","","","","","","8","P m n 21","P 2ac -2","31","","","","- C18 H29 Al Cl4 N O2 P Ru -","- C18 H29 Al Cl4 N O2 P Ru -","- C36 H58 Al2 Cl8 N2 O4 P2 Ru2 -","2","0.5","","Brian T. Sterenberg; Konstantin A. Udachin; Arthur J. Carty","Terminal Aminophosphinidene Complexes of Iron, Ruthenium and Osmium","Organometallics","2003","22","","3927","","10.1021/om030386x","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"4062229","10.6783","0.0008","10.2353","0.0008","12.1246","0.0009","90","","90","","90","","1325.17","0.17","293","2","293","2","","","","","","","","8","P m n 21","P 2ac -2","31","","","","- C18 H29 Al Cl4 N O2 Os P -","- C18 H29 Al Cl4 N O2 Os P -","- C36 H58 Al2 Cl8 N2 O4 Os2 P2 -","2","0.5","","Brian T. Sterenberg; Konstantin A. Udachin; Arthur J. Carty","Terminal Aminophosphinidene Complexes of Iron, Ruthenium and Osmium","Organometallics","2003","22","","3927","","10.1021/om030386x","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"4069386","15.0554","0.0004","7.273","0.0002","11.8708","0.0003","90","","90","","90","","1299.83","0.06","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C30 H40 N2 Pd -","- C30 H40 N2 Pd -","- C60 H80 N4 Pd2 -","2","0.5","","Lin, Bo-Lin; Bhattacharyya, Koyel X.; Labinger, Jay A.; Bercaw, John E.","Competitive Benzene C−H Bond Activation versus Olefin Insertion in a (Monomethyl)palladium(II) β-Diketiminate Complex","Organometallics","2009","28","15","4400","","10.1021/om900171d","","","0.71073","MoKα","","0.0363","0.0294","","","0.0589","0.0601","","","","","","1.37","","","","has coordinates","211332","2020-10-21","18:00:00",""
"4070439","20.2321","0.0005","8.8558","0.0002","15.6377","0.0004","90","","90","","90","","2801.83","0.12","100","2","100","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C66 H56 B Cl2 O4 P2 Re -","- C66 H56 B Cl2 O4 P2 Re -","- C132 H112 B2 Cl4 O8 P4 Re2 -","2","0.5","","Elowe, Paul R.; West, Nathan M.; Labinger, Jay A.; Bercaw, John E.","Transformations of Group 7 Carbonyl Complexes: Possible Intermediates in a Homogeneous Syngas Conversion Scheme","Organometallics","2009","28","21","6218","","10.1021/om900804j","","","0.71073","MoKα","","0.0404","0.0316","","","0.0606","0.0637","","","","","","1.016","","","","has coordinates","211332","2020-10-21","18:00:00",""
"4071587","28.871","0.007","7.5729","0.0017","10.514","0.002","90","","90","","90","","2298.8","0.9","298","2","298","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C53 H46 Cl4 Fe2 N2 O2 -","- C53 H46 Cl4 Fe2 N2 O2 -","- C106 H92 Cl8 Fe4 N4 O4 -","2","0.5","","Li, Jie; Ma, Jian-Ping; Liu, Fengling; Wu, Xiang-Wen; Dong, Yu-Bin; Huang, Ru-Qi","A New Approach for Ferrocenyl-Cyclopentenone and Ferrocenyl-Cyclopentenedione Compound Synthesis","Organometallics","2008","27","21","5446","","10.1021/om800246s","","","0.71073","MoKα","","0.1308","0.0886","","","0.2112","0.2314","","","","","","1.03","","","","has coordinates,has disorder","287926","2023-12-01","07:54:24",""
"4074551","15.679","0.003","10.954","0.002","8.5522","0.0016","90","","90","","90","","1468.8","0.5","173","2","173","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C23 H41 Al4 N2 P Se -","- C23 H41 Al4 N2 P Se -","- C46 H82 Al8 N4 P2 Se2 -","2","0.5","","Han, Hua; Johnson, Samuel A.","Ligand Design for the Assembly of Polynuclear Complexes: Syntheses and Structures of Trinuclear and Tetranuclear Aluminum Alkyl Complexes Bearing Tripodal Diamidoselenophosphinito Ligands and a Comparison to Related Tripodal Triamidophosphine Complexes","Organometallics","2006","25","23","5594","","10.1021/om0607447","","","0.71073","MoKα","","0.0645","0.0476","","","0.0919","0.0969","","","","","","1.063","","","","has coordinates","178634","2020-10-21","18:00:00",""
"4077095","13.1069","0.001","11.9922","0.0008","10.954","0.0008","90","","90","","90","","1721.8","0.2","203","2","203","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C35 H43 F3 N2 O3 S U -","- C37 F3 N2 O3 S U -","- C74 F6 N4 O6 S2 U2 -","2","0.5","","Kiplinger, Jaqueline L.; John, Kevin D.; Morris, David E.; Scott, Brian L.; Burns, Carol J.","[(C5Me5)2U(Me)(OTf)]2: A New Reagent for Uranium Metallocene Chemistry. Preparation of the First Actinide Hydrazonato Complexes","Organometallics","2002","21","21","4306","","10.1021/om0205804","","","0.71073","MoKα","","0.0711","0.0587","","","0.156","0.161","","","","","","1.439","","","","has coordinates","178659","2020-10-21","18:00:00",""
"4081326","13.3604","0.0006","9.2903","0.0004","8.6402","0.0004","90","","90","","90","","1072.44","0.08","298","2","298","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C16 H32 Co O P3 S -","- C16 H32 Co O P3 S -","- C32 H64 Co2 O2 P6 S2 -","2","0.5","","Niu, Qingfen; Sun, Hongjian; Li, Xiaoyan; Klein, H.-F.; Flörke, Ulrich","Synthesis and Catalytic Application in Hydrosilylation of the Complexmer-Hydrido(2-mercaptobenzoyl)tris(trimethylphosphine)cobalt(III)","Organometallics","2013","32","18","5235","","10.1021/om4005687","","","0.71073","MoKα","","0.0219","0.021","","","0.0518","0.0524","","","","","","1.029","","","","has coordinates","178702","2020-10-21","18:00:00",""
"4088050","24.468","0.001","15.462","0.001","9.328","0.001","90","","90","","90","","3529","0.5","150","0.1","150","0.1","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C63 H67 N3 P2 Yb -","- C63 H67 N3 P2 Yb -","- C126 H134 N6 P4 Yb2 -","2","0.5","","Cheisson, Thibault; Auffrant, Audrey; Nocton, Grégory","η5‒η1Switch in Divalent Phosphaytterbocene Complexes with Neutral Iminophosphoranyl Pincer Ligands: Solid-State Structures and Solution NMR1JYb‒PCoupling Constants","Organometallics","2015","34","22","5470","","10.1021/acs.organomet.5b00814","","","0.71069","MoKα","","0.0511","0.0472","","","0.0982","0.0999","","","","","","1.105","","","","has coordinates,has disorder","237231","2020-10-21","18:00:00",""
"4100049","6.95","0.0002","9.08","0.0002","11.323","0.0004","90","","90","","90","","714.55","0.04","273.2","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C16 H13 B Cl2 O2 -","- C16 H17 B Cl4 O2 -","- C32 H34 B2 Cl8 O4 -","2","0.5","","Yamashita, Makoto; Yamamoto, Yohsuke; Akiba, Kin-ya; Hashizume, Daisuke; Iwasaki, Fujiko; Takagi, Nozomi; Nagase, Shigeru","Syntheses and Structures of Hypervalent Pentacoordinate Carbon and Boron Compounds Bearing an Anthracene Skeleton ‒ Elucidation of Hypervalent Interaction Based on X-ray Analysis and DFT Calculation","Journal of the American Chemical Society","2005","127","12","4354","4371","10.1021/ja0438011","","","","","","","","","","","","","","","","","","","","","has coordinates","218965","2020-10-21","18:00:00",""
"4100525","12.956","0.003","7.105","0.002","8.327","0.002","90","","90","","90","","766.6","0.3","298","2","298","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C17 H12 Mn2 O5 -","- C17 H12 Mn2 O5 -","- C34 H24 Mn4 O10 -","2","0.5","","","","Journal of the American Chemical Society","2005","","","","","10.1021/ja0527370","","","","","","","0.0489","","","0.125","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"4102583","7.639","0.006","17.464","0.013","4.376","0.003","90","","90","","90","","583.8","0.7","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- B3 Be2 K O7 -","- B3 Be2 K O7 -","- B12 Be8 K4 O28 -","4","1","","Shichao Wang; Ning Ye; Wei Li; Dan Zhao","Alkaline Beryllium Borate NaBeB3O6 and ABe2B3O7 (A = K, Rb) as UV Nonlinear Optical Crystals","Journal of the American Chemical Society","2010","132","","8779","8786","10.1021/ja102737t","","","0.71073","MoKα","","0.029","0.0271","","","0.0675","0.069","","","","","","1.068","","","","has coordinates","178771","2020-10-21","18:00:00",""
"4102585","7.687","0.004","17.724","0.009","4.393","0.002","90","","90","","90","","598.5","0.5","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- B3 Be2 O7 Rb -","- B3 Be2 O7 Rb -","- B12 Be8 O28 Rb4 -","4","1","","Shichao Wang; Ning Ye; Wei Li; Dan Zhao","Alkaline Beryllium Borate NaBeB3O6 and ABe2B3O7 (A = K, Rb) as UV Nonlinear Optical Crystals","Journal of the American Chemical Society","2010","132","","8779","8786","10.1021/ja102737t","","","0.71073","MoKα","","0.04","0.0338","","","0.074","0.0767","","","","","","1.012","","","","has coordinates","178771","2020-10-21","18:00:00",""
"4103065","8.5842","0.0002","8.5197","0.0002","8.4723","0.0002","90","","90","","90","","619.62","0.03","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C14 H19 N O2 -","- C14 H20 N O2 -","- C28 H40 N2 O4 -","2","0.5","","Shifa Zhu; Xue Xu; Jason A. Perman; X. Peter Zhang","A General and Efficient Cobalt(II)-Based Catalytic System for Highly Stereoselective Cyclopropanation of Alkenes with α-Cyanodiazoacetates","Journal of the American Chemical Society","2010","132","","12796","12799","10.1021/ja1056246","","","1.54178","CuKα","","0.0376","0.0375","","","0.0911","0.0915","","","","","","1.145","","","","has coordinates","178776","2020-10-21","18:00:00",""
"4104758","17.238","0.002","14.184","0.002","4.1973","0.0006","90","","90","","90","","1026.3","0.2","100","2","100","2","","","","","","","","2","P m n 21","P 2ac -2","31","","triindeno[1,2,3-bc:1',2',3'-ef:1'',2'',3''-kl]corannulene","","- C38 H16 -","- C38 H16 -","- C76 H32 -","2","0.5","","Brian D. Steinberg; Edward A. Jackson; Alexander S. Filatov; Atsushi Wakamiya; Marina A. Petrukhina; Lawrence T. Scott","Aromatic π-Systems More Curved Than C60. The Complete Family of All Indenocorannulenes Synthesized by Iterative Microwave-Assisted Intramolecular Arylations","Journal of the American Chemical Society","2009","131","","10537","10545","10.1021/ja9031852","","","0.71073","MoKα","","0.0639","0.0493","","","0.1158","0.1241","","","","","","1.059","","","","has coordinates","178793","2020-10-21","18:00:00",""
"4106746","13.9158","0.0012","16.9189","0.0014","9.782","0.0008","90","","90","","90","","2303.1","0.3","110","2","110","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C48 H74 F5 N Ni P2 -","- C48 H74 F5 N Ni P2 -","- C96 H148 F10 N2 Ni2 P4 -","2","0.5","","Torsten Beweries; Lee Brammer; Naseralla A. Jasim; John E. McGrady; Robin N. Perutz; Adrian C. Whitwood","Energetics of Halogen Bonding of Group 10 Metal Fluoride Complexes","Journal of the American Chemical Society","2011","133","","14338","14348","10.1021/ja203320y","","","0.71073","MoKα","","0.0447","0.0348","","","0.0777","0.0816","","","","","","1.016","","","","has coordinates,has disorder","178813","2020-10-21","18:00:00",""
"4107402","26.78","0.004","15.516","0.002","19.956","0.003","90","","90","","90","","8292","2","100","2","100","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C102 H225 N9 O62 P2 W18 -","- C90.2 H124.4 N9 O62 P2 W18 -","- C180.4 H248.8 N18 O124 P4 W36 -","2","0.5","","De-Liang Long; Carsten Streb; Yu-Fei Song; Scott Mitchell; Leroy Cronin","Unravelling the Complexities of Polyoxometalates in Solution Using Mass Spectrometry: Protonation versus Heteroatom Inclusion","Journal of the American Chemical Society","2008","130","","1830","1832","10.1021/ja075940z","","","0.71073","MoKα","","0.0524","0.0416","","","0.1054","0.1143","","","","","","1.06","","","","has coordinates,has disorder","178820","2020-10-21","18:00:00",""
"4112020","18.5416","0.0009","15.6225","0.001","7.8136","0.0003","90","","90","","90","","2263.3","0.2","193","2","193","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C58 H50 N6 O Ti3 -","- C58 H50 N6 O Ti3 -","- C116 H100 N12 O2 Ti6 -","2","0.5","","Ingmar M. Piglosiewicz; Ruediger Beckhaus; Wolfgang Saak; Detlev Haase","Dehydroaromatization of Quinoxalines: One-Step Syntheses of Trinuclear 1,6,7,12,13,18-Hexaazatrinaphthylene Titanium Complexes","Journal of the American Chemical Society","2005","127","","14190","14191","10.1021/ja054740p","","","0.71073","MoKα","","0.0983","0.0457","","","0.0712","0.083","","","","","","0.796","","","","has coordinates,has disorder","178891","2020-10-21","18:00:00",""
"4112247","18.755","0.002","32.165","0.004","44.134","0.006","90","","90","","90","","26624","6","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C1000 H1000 N500 O500 -","- C1252 N288 O138 -","- C1252 N288 O138 -","1","0.25","","Young Ho Ko; Kyungpil Kim; Jin-Koo Kang; Hyungphil Chun; Jae Wook Lee; Shigeru Sakamoto; Kentaro Yamaguchi; James C. Fettinger; Kimoon Kim","Designed Self-Assembly of Molecular Necklaces Using Host-Stabilized Charge-Transfer Interactions","Journal of the American Chemical Society","2004","126","","1932","1933","10.1021/ja031567t","","","0.71073","MoKα","","0.2864","0.2","","","0.452","0.4994","","","","","","1.62","","","","has coordinates","178893","2020-10-21","18:00:00",""
"4116439","5.395","0.002","4.887","0.002","4.986","0.002","90","","90","","90","","131.46","0.09","200","","200","","","","","","","","","3","P m n 21","P 2ac -2","31","","borane ammonia","","- B H6 N -","- B H6 N -","- B2 H12 N2 -","2","0.5","","Wim T. Klooster; Thomas F. Koetzle; Per E. M. Siegbahn; Thomas B. Richardson; Robert H. Crabtree","Study of the N-H...H-B Dihydrogen Bond Including the Crystal Structure of BH3NH3 by Neutron Diffraction","Journal of the American Chemical Society","1999","121","","6337","6343","10.1021/ja9825332","","neutron","1.0462","neutron","","0.2833","0.1664","","0.1602","0.1093","","","","1.0467","1.0158","1.0158","","","","","has coordinates","282086","2023-03-28","13:50:54",""
"4118563","20.1357","0.0005","6.9934","0.0002","14.0398","0.0005","90","","90","","90","","1977.04","0.1","150","","150","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ge16 K14 Zn -","- Ge16 K14 Zn -","- Ge32 K28 Zn2 -","2","0.5","","Saskia Stegmaier; Markus Waibel; Alexander Henze; Laura-Alice Jantke; Antti J. Karttunen; Thomas F. Fässler","Soluble Zintl Phases A14ZnGe16 (A= K, Rb) Featuring [(η3-Ge4)Zn(η2-Ge4)]6- and [Ge4]4- Clusters and the Isolation of [(MesCu)2(η3,η3-Ge4)]4-: The Missing Link in the Solution Chemistry of Tetrahedral Group 14 Element Zintl Clusters","Journal of the American Chemical Society","2012","134","","14450","14460","10.1021/ja304251t","","x-ray","0.71073","MoKα","","0.0168","0.0138","","","0.0186","0.0189","","","","","","0.97","","","","has coordinates","178956","2020-10-21","18:00:00",""
"4118564","20.8718","0.0006","7.2103","0.0002","14.4434","0.0004","90","","90","","90","","2173.62","0.11","150","","150","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ge16 Rb14 Zn -","- Ge16 Rb14 Zn -","- Ge32 Rb28 Zn2 -","2","0.5","","Saskia Stegmaier; Markus Waibel; Alexander Henze; Laura-Alice Jantke; Antti J. Karttunen; Thomas F. Fässler","Soluble Zintl Phases A14ZnGe16 (A= K, Rb) Featuring [(η3-Ge4)Zn(η2-Ge4)]6- and [Ge4]4- Clusters and the Isolation of [(MesCu)2(η3,η3-Ge4)]4-: The Missing Link in the Solution Chemistry of Tetrahedral Group 14 Element Zintl Clusters","Journal of the American Chemical Society","2012","134","","14450","14460","10.1021/ja304251t","","x-ray","0.71073","MoKα","","0.013","0.0119","","","0.0227","0.0229","","","","","","1.031","","","","has coordinates","178956","2020-10-21","18:00:00",""
"4124559","15.142","0.003","7.5379","0.0015","14.685","0.003","90","","90","","90","","1676.1","0.6","100","2","100","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C34 H44 F3 O P2 Rh -","- C34 H44 F3 O P2 Rh -","- C68 H88 F6 O2 P4 Rh2 -","2","0.5","","Esteruelas, Miguel A.; Oliván, Montserrat; Vélez, Andrea","Conclusive Evidence on the Mechanism of the Rhodium-Mediated Decyanative Borylation.","Journal of the American Chemical Society","2015","137","38","12321","12329","10.1021/jacs.5b07357","","","0.71073","MoKα","","0.0485","0.0412","","","0.1012","0.1047","","","","","","1.008","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4124739","15.0291","0.001","7.731","0.0005","12.7431","0.0009","90","","90","","90","","1480.62","0.17","90","2","90","2","","","","","","","","2","P m n 21","P 2ac -2","31","","","","- Sb7 Zn8 -","- Sb7 Zn8 -","- Sb28 Zn32 -","4","1","","Wang, Jian; Kovnir, Kirill","Elusive β-Zn8Sb7: A New Zinc Antimonide Thermoelectric.","Journal of the American Chemical Society","2015","137","39","12474","12477","10.1021/jacs.5b08214","","","0.71073","MoKα","","0.0476","0.0461","","","0.1172","0.1177","","","","","","1.34","","","","has coordinates","176428","2020-10-21","18:00:00",""
"4125846","13.2888","0.0017","6.8258","0.0009","18.824","0.002","90","","90","","90","","1707.5","0.4","296","2","296","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C8 Cs9 F5 Mg6 O24 -","- C8 Cs9 F5 Mg6 O24 -","- C16 Cs18 F10 Mg12 O48 -","2","0.5","","Tran, T. Thao; Young, Joshua; Rondinelli, James M.; Halasyamani, P. Shiv","Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials.","Journal of the American Chemical Society","2017","139","3","1285","1295","10.1021/jacs.6b11965","","","0.71073","MoKα","","0.0202","0.0195","","","0.0476","0.048","","","","","","1.075","","","","has coordinates","193197","2020-10-21","18:00:00",""
"4126462","7.733","0.003","6.629","0.003","6.587","0.003","90","","90","","90","","337.7","0.3","100","","100","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C4 H11 N O2 S -","- C4 H11 N O2 S -","- C8 H22 N2 O4 S2 -","2","0.5","","Liniger, Marc; Liu, Yiyang; Stoltz, Brian M.","Sequential Ruthenium Catalysis for Olefin Isomerization and Oxidation: Application to the Synthesis of Unusual Amino Acids.","Journal of the American Chemical Society","2017","","","","","10.1021/jacs.7b08496","","","0.71073","MoKα","","0.0477","0.0347","","","0.066","0.0696","","","","","","1.02","","","","has coordinates","201260","2020-10-21","18:00:00",""
"4128249","13.5964","0.0007","9.6432","0.0005","17.6757","0.0009","90","","90","","90","","2317.5","0.2","100","2","100","","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C43 H48 F6 Fe N7 O7 S2 -","- C43 H48 F6 Fe N7 O7 S2 -","- C86 H96 F12 Fe2 N14 O14 S4 -","2","0.5","","Drummond, Michael J.; Ford, Courtney L.; Gray, Danielle L.; Popescu, Codrina V.; Fout, Alison R.","Radical Rebound Hydroxylation Versus H-Atom Transfer in Non-Heme Iron(III)-Hydroxo Complexes: Reactivity and Structural Differentiation.","Journal of the American Chemical Society","2019","141","16","6639","6650","10.1021/jacs.9b01516","","x-ray","0.71073","MoKα","","0.0687","0.0682","","","0.165","0.1652","","","","","","1.117","","","","has coordinates,has disorder","287929","2023-12-01","12:09:56",""
"4133096","19.855","0.002","5.3006","0.0006","15.6536","0.0018","90","","90","","90","","1647.4","0.3","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C37 H39 N3 O3 -","- C37 H39 N3 O3 -","- C74 H78 N6 O6 -","2","0.5","","DeHaven, Baillie A.; Goodlett, Dustin W.; Sindt, Ammon J.; Noll, Niklas; De Vetta, Martina; Smith, Mark D.; Martin, Corey R.; González, Leticia; Shimizu, Linda S.","Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly.","Journal of the American Chemical Society","2018","140","40","13064","13070","10.1021/jacs.8b08501","","x-ray","0.71073","MoKα","","0.0891","0.0577","","","0.1156","0.1269","","","","","","1.057","","","","has coordinates","242940","2020-10-21","18:00:00",""
"4133232","13.5501","0.0004","12.9804","0.0004","8.9048","0.0003","90","","90","","90","","1566.23","0.09","150","0.1","150","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C34 H50 O4 Yb -","- C34 H50 O4 Yb -","- C68 H100 O8 Yb2 -","2","0.5","","Xémard, Mathieu; Zimmer, Sébastien; Cordier, Marie; Goudy, Violaine; Ricard, Louis; Clavaguéra, Carine; Nocton, Grégory","Lanthanidocenes: Synthesis, Structure, and Bonding of Linear Sandwich Complexes of Lanthanides.","Journal of the American Chemical Society","2018","140","43","14433","14439","10.1021/jacs.8b09081","","","0.71069","MoKα","","0.0209","0.0203","","","0.0516","0.0518","","","","","","1.062","","","","has coordinates,has disorder","243066","2020-10-21","18:00:00",""
"4134320","7.5013","0.0004","8.6517","0.0004","4.2142","0.0002","90","","90","","90","","273.5","0.02","300","2","300","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Ba0.5 F2 H O Te0.5 -","- Ba0.5 F2 H O Te0.5 -","- Ba2 F8 H4 O4 Te2 -","4","1","","Zhou, Jinjie; Wu, Hongping; Yu, Hongwei; Jiang, Shutong; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Halasyamani, P. Shiv","BaF<sub>2</sub>TeF<sub>2</sub>(OH)<sub>2</sub>: A UV Nonlinear Optical Fluorotellurite Material Designed by Band-Gap Engineering.","Journal of the American Chemical Society","2020","","","","","10.1021/jacs.0c00702","","","0.71073","MoKα","","0.0201","0.02","","","0.0521","0.0522","","","","","","1.011","","","","has coordinates","248665","2020-10-21","18:00:00",""
"4134465","7.1698","0.0003","14.6397","0.0005","10.3561","0.0004","90","","90","","90","","1087.01","0.07","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C4 H11 Cl4 N Zn -","- C4 H11 Cl4 N Zn -","- C16 H44 Cl16 N4 Zn4 -","4","1","","Chen, Lizhuang; Liao, Wei-Qiang; Ai, Yong; Li, Junyi; Deng, Siyu; Hou, Yunlong; Tang, Yuan-Yuan","Precise Molecular Design Toward Organic-Inorganic Zinc Chloride ABX<sub>3</sub> Ferroelectrics.","Journal of the American Chemical Society","2020","142","13","6236","6243","10.1021/jacs.0c00315","","","0.71073","MoKα","","0.0498","0.0475","","","0.1322","0.1341","","","","","","1.001","","","","has coordinates","250051","2020-10-21","18:00:00",""
"4300701","16.791","0.003","10.85","0.002","9.057","0.0018","90","","90","","90","","1650","0.6","193","2","193","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C18 H26 Hg2 I4 N2 S2 -","- C18 H26 Hg2 I4 N2 S2 -","- C36 H52 Hg4 I8 N4 S4 -","2","0.5","","","","Inorganic Chemistry","2006","","","","","10.1021/ic051875n","","","","","","","","","","","","","","","","","","","","","has coordinates","277859","2022-09-15","00:05:26",""
"4301763","12.0698","0.0015","14.848","0.002","8.2281","0.001","90","","90","","90","","1474.6","0.3","110","2","110","2","","","","","","","","6","P m n 21","P 2ac -2","31","[Et4N]2[Cu(ema)]","","","- C44 H100 Cu2 N8 O8 S4 -","- C44 H102 Cu2 N8 O8 S4 -","- C44 H102 Cu2 N8 O8 S4 -","1","0.25","","Kayla N. Green; Scott M. Brothers; Boram Lee; Marcetta Y. Darensbourg; David A. Rockcliffe","Chemical Issues Addressing the Construction of the Distal Ni[Cysteine-Glycine-Cysteine]2-Site of Acetyl CoA Synthase: Why Not Copper?","Inorganic Chemistry","2009","48","","2780","2792","10.1021/ic801628r","","","1.54178","CuKα","","0.032","0.0315","","","0.0808","0.0812","","","","","","1.081","","","","has coordinates","179055","2020-10-21","18:00:00",""
"4302973","7.7374","0.0001","6.8498","0.0001","6.3688","0.0001","90","","90","","90","","337.544","0.008","296","2","296","2","","","","","","","","4","P m n 21","P 2ac -2","31","Lithium Cadmium Germanium Sulfide","Lithium Cadmium Germanium Sulfide","","- Cd Ge Li2 S4 -","- Cd Ge Li2 S4 -","- Cd2 Ge2 Li4 S8 -","2","0.5","","Jonathan W. Lekse; Meghann A. Moreau; Katie L. McNerny; Jeongho Yeon; P. Shiv Halasyamani; Jennifer A. Aitken","Second-Harmonic Generation and Crystal Structure of the Diamond-like Semiconductors Li2CdGeS4 and Li2CdSnS4","Inorganic Chemistry","2009","48","","7516","7518","10.1021/ic9010339","","","0.71073","MoKα","","0.0193","0.0177","","","0.0269","0.0273","","","","","","0.95","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4302974","7.9555","0.0003","6.9684","0.0003","6.4886","0.0003","90","","90","","90","","359.71","0.03","296","2","296","2","","","","","","","","4","P m n 21","P 2ac -2","31","Lithium Cadmium Tin Sulfide","","","- Cd Li2 S4 Sn -","- Cd Li2 S4 Sn -","- Cd2 Li4 S8 Sn2 -","2","0.5","","Jonathan W. Lekse; Meghann A. Moreau; Katie L. McNerny; Jeongho Yeon; P. Shiv Halasyamani; Jennifer A. Aitken","Second-Harmonic Generation and Crystal Structure of the Diamond-like Semiconductors Li2CdGeS4 and Li2CdSnS4","Inorganic Chemistry","2009","48","","7516","7518","10.1021/ic9010339","","","0.71073","MoKα","","0.0208","0.0186","","","0.0411","0.0419","","","","","","1.149","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4305380","7.2615","0.0002","9.6534","0.0003","8.0861","0.0002","90","","90","","90","","566.82","0.03","173","2","173","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C3 H13 B10 I -","- C3 H13 B10 I -","- C6 H26 B20 I2 -","2","0.5","","Gemma Barberà; Albert Vaca; Francesc Teixidor; Reijo Sillanpää; Raikko Kivekäs; Clara Viñas","Designed Synthesis of New ortho-Carborane Derivatives: from Mono- to Polysubstituted Frameworks","Inorganic Chemistry","2008","47","","7309","7316","10.1021/ic800362z","","x-ray","0.71073","Mokα","","0.0338","0.0279","","","0.0561","0.0578","","","","","","1.077","","","","has coordinates","179091","2020-10-21","18:00:00",""
"4306282","5.54853","0.00019","14.3919","0.0005","4.79766","0.00013","90","","90","","90","","383.11","0.02","298","2","298","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C6 H4 Ni O4 P -","- C6 H4 Ni O4 P -","- C12 H8 Ni2 O8 P2 -","2","0.5","","Elvira M. Bauer; Carlo Bellitto; Guido Righini; Marcello Colapietro; Gustavo Portalone; Marc Drillon; Pierre Rabu","Comparison of the Structure and Magnetic Order in a Series of Layered Ni(II) Organophosphonates, Ni[(RPO3)(H2O)] (R = C6H5, CH3, C18H37)","Inorganic Chemistry","2008","47","","10945","10952","10.1021/ic801124z","","","0.71073","MoKα","","0.0393","0.0369","","","0.0909","0.092","","","","","","1.122","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4308898","11.4816","0.0019","13.517","0.002","6.9302","0.0011","90","","90","","90","","1075.5","0.3","293","2","293","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C18 H18 B2 Cu F8 N4 -","- C18 H18 B2 Cu F8 N4 -","- C36 H36 B4 Cu2 F16 N8 -","2","0.5","","Jason A. Aligo; Laura Smith; Judith L. Eglin; Laura E. Pence","Solution and Solid-State Variation of Cupric Phenanthroline Complexes","Inorganic Chemistry","2005","44","","4001","4007","10.1021/ic049069o","","","0.71073","MoKα","","0.0761","0.0456","","","0.115","0.1309","","","","","","1.041","","","","has coordinates","179126","2020-10-21","18:00:00",""
"4308900","11.3592","0.0013","13.2634","0.0015","6.9315","0.0008","90","","90","","90","","1044.3","0.2","293","2","293","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C16 H12 B2 Cl Cu F8 N4 -","- C16 H12 B2 Cl Cu F8 N4 -","- C32 H24 B4 Cl2 Cu2 F16 N8 -","2","0.5","","Jason A. Aligo; Laura Smith; Judith L. Eglin; Laura E. Pence","Solution and Solid-State Variation of Cupric Phenanthroline Complexes","Inorganic Chemistry","2005","44","","4001","4007","10.1021/ic049069o","","","0.71073","MoKα","","0.0744","0.0517","","","0.1419","0.1574","","","","","","0.972","","","","has coordinates","179127","2020-10-21","18:00:00",""
"4309612","11.9974","0.0011","11.7111","0.0011","10.7768","0.001","90","","90","","90","","1514.2","0.2","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Al Cl9 N3 P3 -","- Al Cl9 N3 P3 -","- Al4 Cl36 N12 P12 -","4","1","","Amy J. Heston; Matthew J. Panzner; Wiley J. Youngs; Claire A. Tessier","Lewis Acid Adducts of [PCl2N]3","Inorganic Chemistry","2005","44","","6518","6520","10.1021/ic050974y","","","0.71073","MoKα","","0.0446","0.0428","","","0.0874","0.0881","","","","","","1.275","","","","has coordinates","179134","2020-10-21","18:00:00",""
"4309707","14.193","0.003","9.2745","0.0019","8.0839","0.0016","90","","90","","90","","1064.1","0.4","150","2","150","2","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Cl12 Ga8 H2 -","- Cl12 Ga8 H2 -","- Cl24 Ga16 H4 -","2","0.5","","Christina Y. Tang; Anthony J. Downs; Tim M. Greene; Sarah Marchant; Simon Parsons","Decomposition of Monochlorogallane, [H2GaCl]n, and Adducts with Amine and Phosphine Bases: Formation of Cationic Gallane Derivatives","Inorganic Chemistry","2005","44","","7143","7150","10.1021/ic050986j","","","0.71073","MoKα","","0.0227","0.0218","","","0.0447","0.0448","","","","","","1.004","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4310274","22.993","0.002","6.094","0.0005","5.3827","0.0006","90","","90","","90","","754.22","0.12","120","2","120","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C15 H6 Cu N7 S -","- C15 H6 Cu N7 S -","- C30 H12 Cu2 N14 S2 -","2","0.5","","Ping Lin; Richard A. Henderson; Ross W. Harrington; William Clegg; Chuan-De Wu; Xin-Tao Wu","New 1- and 2-Dimensional Polymeric Structures of Cyanopyridine Complexes of AgI and CuI","Inorganic Chemistry","2004","43","","181","188","10.1021/ic030254w","","","0.6934","synchrotron","","0.0449","0.0438","","","0.0993","0.0998","","","","","","1.058","","","","has coordinates","288183","2023-12-08","14:42:54",""
"4313341","16.4189","0.0002","12.9208","0.0002","11.2991","0.0001","90","","90","","90","","2397.05","0.05","296","2","296","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- Cs4 K O44 Si W11 Yb -","- Cs4 K O44 Si W11 Yb -","- Cs8 K2 O88 Si2 W22 Yb2 -","2","0.5","","Pierre Mialane; Laurent Lisnard; Alain Mallard; Jérôme Marrot; Elisabeth Antic-Fidancev; Patrick Aschehoug; Daniel Vivien; Francis Sécheresse","Solid-State and Solution Studies of {Lnn(SiW11O39)} Polyoxoanions: An Example of Building Block Condensation Dependent on the Nature of the Rare Earth","Inorganic Chemistry","2003","42","","2102","2108","10.1021/ic020486f","","","0.71073","MoKα","","0.0612","0.0569","","","0.1479","0.1504","","","","","","1.103","","","","has coordinates","179191","2020-10-21","18:00:00",""
"4317253","13.5754","0.0019","11.9152","0.0017","12.4276","0.0017","90","","90","","90","","2010.2","0.5","100","2","100","2","","","","","","","","5","P m n 21","P 2ac -2","31","[Cr(OR)3O][CoCp2]","","","- C40 H58 Co Cr O4 -","- C40 H48 Co Cr O4 -","- C80 H96 Co2 Cr2 O8 -","2","0.5","","Stanislav Groysman; Dino Villagrán; Daniel G. Nocera","Pseudotetrahedral d0, d1, and d2 Metal-Oxo Cores within a Tris(alkoxide) Platform","Inorganic Chemistry","2010","49","","10759","10761","10.1021/ic101968s","","","0.71073","MoKα","","0.0677","0.0524","","","0.1245","0.1365","","","","","","1.036","","","","has coordinates","179252","2020-10-21","18:00:00",""
"4324147","9.2964","0.0017","9.0062","0.0016","6.5079","0.0012","90","","90","","90","","544.88","0.17","153","2","153","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C7 H21 Ga N2 -","- C7 H21 Ga N2 -","- C14 H42 Ga2 N4 -","2","0.5","","Werner Uhl; Thomas Abel; Elke Hagemeier; Alexander Hepp; Marcus Layh; Babak Rezaeirad; Heinrich Luftmann","Oligonuclear Gallium Nitrogen Cage Compounds: Molecular Intermediates on the Way from Gallium Hydrazides to Gallium Nitride","Inorganic Chemistry","2011","50","","325","335","10.1021/ic1019839","","","0.71073","MoKα","","0.025","0.0233","","","0.0497","0.0502","","","","","","1.029","","","","has coordinates","179344","2020-10-21","18:00:00",""
"4324743","25.3428","0.001","17.2004","0.0007","14.7026","0.0006","90","","90","","90","","6409","0.4","100","2","100","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C55.25 H50.5 F12 N10 O5 P2 Ru2 -","- C54.875 H49.775 F11.2106 N10 O4.26 P2 Ru2 -","- C219.5 H199.1 F44.8426 N40 O17.04 P8 Ru8 -","4","1","","Laia Francàs; Xavier Sala; Eduardo Escudero-Adán; Jordi Benet-Buchholz; Lluís Escriche; Antoni Llobet","Synthesis, Structure, and Reactivity of New Tetranuclear Ru-Hbpp-Based Water-Oxidation Catalysts","Inorganic Chemistry","2011","50","","2771","2781","10.1021/ic101802y","","","0.71073","MoKα","","0.0991","0.0883","","","0.2392","0.2487","","","","","","1.137","","","","has coordinates,has disorder","288243","2023-12-12","09:57:14",""
"4324789","14.2167","0.0008","3.681","0.0002","7.8017","0.0004","90","","90","","90","","408.28","0.04","173","2","173","2","","","","","","","","3","P m n 21","P 2ac -2","31","","benzo[1,2-c:3,4-c': 5,6-c'']tris[1,2,5]thiadiazole","","- C6 N6 S3 -","- C6 N6 S3 -","- C12 N12 S6 -","2","0.5","","Alexander Yu. Makarov; Vladimir V. Zhivonitko; Arkady G. Makarov; Samat B. Zikirin; Irina Yu. Bagryanskaya; Victor A. Bagryansky; Yuri V. Gatilov; Irina G. Irtegova; Makhmut M. Shakirov; Andrey V. Zibarev","Interaction of 1,3,2,4-Benzodithiadiazines and Their 1-Se Congeners with Ph3P and Some Properties of the Iminophosphorane Products","Inorganic Chemistry","2011","50","","3017","3027","10.1021/ic102565x","","","0.71073","MoKα","","0.028","0.0256","","","0.06","0.0608","","","","","","1.027","","","","has coordinates","179350","2020-10-21","18:00:00",""
"4326239","11.992","0.002","11.713","0.002","10.773","0.0019","90","","90","","90","","1513.2","0.4","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Al Cl9 N3 P3 -","- Al Cl9 N3 P3 -","- Al4 Cl36 N12 P12 -","4","1","","Zin-Min Tun; Amy J. Heston; Matthew J. Panzner; Doug A. Medvetz; Brian D. Wright; Deepa Savant; Venkat R. Dudipala; Debasish Banerjee; Peter L. Rinaldi; Wiley J. Youngs; Claire A. Tessier","Group 13 Lewis Acid Adducts of [PCl2N]3","Inorganic Chemistry","2011","50","","8937","8945","10.1021/ic201075z","","","0.71073","MoKα","","0.0208","0.0203","","","0.049","0.0492","","","","","","1.103","","","","has coordinates","179365","2020-10-21","18:00:00",""
"4326739","5.66454","0.00023","9.82816","0.00032","4.79868","0.00021","90","","90","","90","","267.152","0.018","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C2 H5 Co O4 P -","- C2 Co O4 P -","- C4 Co2 O8 P2 -","2","0.5","","Rosario M. P. Colodrero; Aurelio Cabeza; Pascual Olivera-Pastor; Duane Choquesillo-Lazarte; Juan M. Garcia-Ruiz; Adele Turner; Gheorghe Ilia; Bianca Maranescu; Konstantinos E. Papathanasiou; Gary B. Hix; Konstantinos D. Demadis; Miguel A. G. Aranda","Divalent Metal Vinylphosphonate Layered Materials: Compositional Variability, Structural Peculiarities, Dehydration Behavior, and Photoluminescent Properties","Inorganic Chemistry","2011","50","","11202","11211","10.1021/ic201760w","powder diffraction","x-ray","1.5406","","","","","","","","","0.1156","","1.41","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4326740","5.59305","0.00011","9.80728","0.00019","4.74367","0.00013","90","","90","","90","","260.203","0.01","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C2 H5 Ni O4 P -","- C2 Ni O4 P -","- C4 Ni2 O8 P2 -","2","0.5","","Rosario M. P. Colodrero; Aurelio Cabeza; Pascual Olivera-Pastor; Duane Choquesillo-Lazarte; Juan M. Garcia-Ruiz; Adele Turner; Gheorghe Ilia; Bianca Maranescu; Konstantinos E. Papathanasiou; Gary B. Hix; Konstantinos D. Demadis; Miguel A. G. Aranda","Divalent Metal Vinylphosphonate Layered Materials: Compositional Variability, Structural Peculiarities, Dehydration Behavior, and Photoluminescent Properties","Inorganic Chemistry","2011","50","","11202","11211","10.1021/ic201760w","powder diffraction","x-ray","1.5406","","","","","","","","","0.0857","","0.35","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4326741","5.92778","0.00025","9.94346","0.0003","5.0314","0.00027","90","","90","","90","","296.56","0.02","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C2 H5 Cd O4 P -","- C2 Cd O4 P -","- C4 Cd2 O8 P2 -","2","0.5","","Rosario M. P. Colodrero; Aurelio Cabeza; Pascual Olivera-Pastor; Duane Choquesillo-Lazarte; Juan M. Garcia-Ruiz; Adele Turner; Gheorghe Ilia; Bianca Maranescu; Konstantinos E. Papathanasiou; Gary B. Hix; Konstantinos D. Demadis; Miguel A. G. Aranda","Divalent Metal Vinylphosphonate Layered Materials: Compositional Variability, Structural Peculiarities, Dehydration Behavior, and Photoluminescent Properties","Inorganic Chemistry","2011","50","","11202","11211","10.1021/ic201760w","powder diffraction","x-ray","1.5406","","","","","","","","","0.31215","","0.24","","","","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4326745","5.7012","0.0009","9.778","0.002","4.8049","0.0009","90","","90","","90","","267.86","0.09","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C2 H3 Fe O4 P -","- C2 H3 Fe O4 P -","- C4 H6 Fe2 O8 P2 -","2","0.5","","Rosario M. P. Colodrero; Aurelio Cabeza; Pascual Olivera-Pastor; Duane Choquesillo-Lazarte; Juan M. Garcia-Ruiz; Adele Turner; Gheorghe Ilia; Bianca Maranescu; Konstantinos E. Papathanasiou; Gary B. Hix; Konstantinos D. Demadis; Miguel A. G. Aranda","Divalent Metal Vinylphosphonate Layered Materials: Compositional Variability, Structural Peculiarities, Dehydration Behavior, and Photoluminescent Properties","Inorganic Chemistry","2011","50","","11202","11211","10.1021/ic201760w","","","0.71073","MoKα","","0.0795","0.0593","","","0.1286","0.1409","","","","","","1.071","","","","has coordinates","179370","2020-10-21","18:00:00",""
"4326746","5.67","0.0004","9.708","0.0007","4.7747","0.0003","90","","90","","90","","262.82","0.03","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C2 H5 O4 P Zn -","- C2 H3 O4 P Zn -","- C4 H6 O8 P2 Zn2 -","2","0.5","","Rosario M. P. Colodrero; Aurelio Cabeza; Pascual Olivera-Pastor; Duane Choquesillo-Lazarte; Juan M. Garcia-Ruiz; Adele Turner; Gheorghe Ilia; Bianca Maranescu; Konstantinos E. Papathanasiou; Gary B. Hix; Konstantinos D. Demadis; Miguel A. G. Aranda","Divalent Metal Vinylphosphonate Layered Materials: Compositional Variability, Structural Peculiarities, Dehydration Behavior, and Photoluminescent Properties","Inorganic Chemistry","2011","50","","11202","11211","10.1021/ic201760w","","","0.71073","MoKα","","0.0513","0.0407","","","0.0904","0.096","","","","","","1.166","","","","has coordinates","179370","2020-10-21","18:00:00",""
"4330274","8.2687","0.0004","16.6546","0.0007","19.2321","0.0008","90","","90","","90","","2648.5","0.2","298","0.2","298","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Li6 Mo6 O33 Se6 -","- Li6 Mo6 O33 Se6 -","- Li24 Mo24 O132 Se24 -","4","1","","Sau Doan Nguyen; P. Shiv Halasyamani","Synthesis, Structure, and Characterization of New Li± d0-Lone-Pair - Oxides: Noncentrosymmetric Polar Li6(Mo2O5)3(SeO3)6and Centrosymmetric Li2(MO3)(TeO3) (M = Mo6+or W6+)","Inorganic Chemistry","2012","51","","9529","9538","10.1021/ic301334c","","","0.71073","MoKα","","0.0322","0.0282","","","0.0632","0.0641","","","","","","0.992","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4332239","18.7319","0.0008","18.51","0.0008","25.8368","0.0011","90","","90","","90","","8958.3","0.7","293","2","293","2","","","","","","","","8","P m n 21","P 2ac -2","31","","","","- C90.45 H83.9 Ag2 Cl0.7 F12 N4 O1.5 P6 -","- C90.45 H83.9 Ag2 Cl0.7 F12 N4 O1.5 P6 -","- C361.8 H335.6 Ag8 Cl2.8 F48 N16 O6 P24 -","4","1","","Lin, Ronger; Yip, John H. K.","Self-Assembly, Structures, and Solution Dynamics of Emissive Silver Metallacycles and Helices","Inorganic Chemistry","2006","45","11","4423","4430","10.1021/ic060140v","","","0.71073","MoKα","","0.0473","0.0412","","","0.1158","0.1211","","","","","","1.061","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4332630","21.2016","0.0014","7.05","0.0005","6.7642","0.0004","90","","90","","90","","1011.05","0.11","100","2","100","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C16 H24 N6 O4 P2 W -","- C16 H24 N6 O4 P2 W -","- C32 H48 N12 O8 P4 W2 -","2","0.5","","Wong, Gene W.; Harkreader, Jennifer L.; Mebi, Charles A.; Frost, Brian J.","Synthesis and Coordination Chemistry of a Novel Bidentate Phosphine: 6-(Diphenylphosphino)-1,3,5-triaza-7-phosphaadamantane (PTA-PPh2)","Inorganic Chemistry","2006","45","17","6748","6755","10.1021/ic060576a","","","0.71073","MoKα","","0.0272","0.027","","","0.0688","0.0689","","","","","","1.184","","","","has coordinates","179429","2020-10-21","18:00:00",""
"4332683","13.6702","0.0003","16.2419","0.0004","12.1397","0.0002","90","","90","","90","","2695.38","0.1","173","2","173","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C12 H32 K4 O46 Ru2 Si W10 -","- C12 K4 O45.7 Ru2 Si W10 -","- C24 K8 O91.4 Ru4 Si2 W20 -","2","0.5","","Bi, Li-Hua; Chubarova, Elena V.; Nsouli, Nadeen H.; Dickman, Michael H.; Kortz, Ulrich; Keita, Bineta; Nadjo, Louis","Dilacunary Decatungstates Functionalized by Organometallic Ruthenium(II), [{Ru(C6H6)(H2O)}{Ru(C6H6)}(γ-XW10O36)]4-(X = Si, Ge)","Inorganic Chemistry","2006","45","21","8575","8583","10.1021/ic0606835","","","0.71073","MoKα","","0.0788","0.0571","","","0.1399","0.1564","","","","","","1.02","","","","has coordinates","179429","2020-10-21","18:00:00",""
"4332684","13.6684","0.0012","16.297","0.002","12.1607","0.0013","90","","90","","90","","2708.8","0.5","173","2","173","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C12 H28 Ge K4 O44 Ru2 W10 -","- C12 H12 Ge K3.5 O44 Ru2 W10 -","- C24 H24 Ge2 K7 O88 Ru4 W20 -","2","0.5","","Bi, Li-Hua; Chubarova, Elena V.; Nsouli, Nadeen H.; Dickman, Michael H.; Kortz, Ulrich; Keita, Bineta; Nadjo, Louis","Dilacunary Decatungstates Functionalized by Organometallic Ruthenium(II), [{Ru(C6H6)(H2O)}{Ru(C6H6)}(γ-XW10O36)]4-(X = Si, Ge)","Inorganic Chemistry","2006","45","21","8575","8583","10.1021/ic0606835","","","0.71073","MoKα","","0.098","0.0729","","","0.1752","0.196","","","","","","1.001","","","","has coordinates","179429","2020-10-21","18:00:00",""
"4335494","11.771","0.0005","10.0996","0.0004","9.7652","0.0004","90","","90","","90","","1160.91","0.08","100","2","100","2","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- C28 H44 Fe -","- C28 Fe -","- C56 Fe2 -","2","0.5","","Richard A. Lewis; Danil E. Smiles; Jonathan M. Darmon; S. Chantal E. Stieber; Guang Wu; Trevor W. Hayton","Reactivity and Mössbauer Spectroscopic Characterization of an Fe(IV) Ketimide Complex and Reinvestigation of an Fe(IV) Norbornyl Complex","Inorganic Chemistry","2013","52","","8218","8227","10.1021/ic401096p","","","0.71073","MoKα","","0.1353","0.1339","","","0.356","0.3659","","","","","","1.113","","","","has coordinates","179457","2020-10-21","18:00:00",""
"4336644","11.0697","0.0011","15.5603","0.0014","16.1335","0.0016","90","","90","","90","","2779","0.5","296","2","296","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Br0.17 I1.67 O3.17 Pb3.83 -","- Br0.166667 I1.66667 O3.16667 Pb3.83333 -","- Br2 I20 O38 Pb46 -","12","3","","Oleg I. Siidra; Diana O. Zinyakhina; Anastasiya I. Zadoya; Sergey V. Krivovichev; Rick W. Turner","Synthesis and Modular Structural Architectures of Mineralogically Inspired Novel Complex Pb Oxyhalides","Inorganic Chemistry","2013","52","","12799","12805","10.1021/ic402066h","","","0.71073","MoKα","","0.0455","0.0386","","","0.0871","0.0915","","","","","","1.039","","","","has coordinates","179469","2020-10-21","18:00:00",""
"4337059","30.0402","0.0011","8.9013","0.0003","13.5698","0.0005","90","","90","","90","","3628.5","0.2","173","2","173","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C73 H53 Cd Cl5 N16 Pd2 -","- C73 H53 Cd Cl5 N16 Pd2 -","- C146 H106 Cd2 Cl10 N32 Pd4 -","2","0.5","","Antoine Béziau; Stéphane A. Baudron; Audrey Fluck; Mir Wais Hosseini","From Sequential to One-Pot Synthesis of Dipyrrin Based Grid-Type Mixed Metal-Organic Frameworks","Inorganic Chemistry","2013","52","","14439","14448","10.1021/ic402892f","","","0.71073","MoKα","","0.0851","0.0665","","","0.1747","0.1839","","","","","","1.059","","","","has coordinates","179473","2020-10-21","18:00:00",""
"4337144","7.8497","0.0003","5.8106","0.0002","4.5754","0.0002","90","","90","","90","","208.691","0.014","173","2","173","2","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- B3 H8 Na -","- B3 H8 Na -","- B6 H16 Na2 -","2","0.5","","Dunbar, Andrew C.; Macor, Joseph A.; Girolami, Gregory S.","Synthesis and Single Crystal Structure of Sodium Octahydrotriborate, NaB3H8.","Inorganic chemistry","2014","53","2","822","826","10.1021/ic402127x","","","1.54178","CuKα","","0.022","0.022","","","0.0501","0.0502","","","","","","1.107","","","","has coordinates","179474","2020-10-21","18:00:00",""
"4337509","20.079","0.0006","7.758","0.0002","11.4836","0.0003","90","","90","","90","","1788.83","0.08","99.99","","99.99","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Br2 F21 K10 Mo6 O12 -","- Br2 F21 K10 Mo6 O12 -","- Br4 F42 K20 Mo12 O24 -","2","0.5","","Holland, Michael; Donakowski, Martin D.; Pozzi, Eric A.; Rasmussen, Andrew M.; Tran, Thanh Thao; Pease-Dodson, Shannon E; Halasyamani, P. Shiv; Seideman, Tamar; Van Duyne, Richard P.; Poeppelmeier, Kenneth R.","Polar alignment of Λ-shaped basic building units within transition metal oxide fluoride materials.","Inorganic chemistry","2014","53","1","221","228","10.1021/ic402177j","","","0.71073","MoKα","","0.0467","0.0434","","","0.1385","0.1421","","","","","","1.231","","","","has coordinates","179478","2020-10-21","18:00:00",""
"4337510","20.0779","0.0006","7.7588","0.0002","11.4828","0.0004","90","","90","","90","","1788.8","0.09","99.99","","99.99","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Br2 F27 K10 Nb6 O6 -","- Br2.001 F27 K10 Nb6 O6 -","- Br4.002 F54 K20 Nb12 O12 -","2","0.5","","Holland, Michael; Donakowski, Martin D.; Pozzi, Eric A.; Rasmussen, Andrew M.; Tran, Thanh Thao; Pease-Dodson, Shannon E; Halasyamani, P. Shiv; Seideman, Tamar; Van Duyne, Richard P.; Poeppelmeier, Kenneth R.","Polar alignment of Λ-shaped basic building units within transition metal oxide fluoride materials.","Inorganic chemistry","2014","53","1","221","228","10.1021/ic402177j","","","0.71073","MoKα","","0.0326","0.0305","","","0.0835","0.085","","","","","","1.174","","","","has coordinates","179478","2020-10-21","18:00:00",""
"4337512","20.1125","0.0011","7.7382","0.0004","11.4797","0.0006","90","","90","","90","","1786.64","0.16","100","2","100","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Br F27 K10 Nb6 O6 -","- Br F27 K10 Nb6 O6 -","- Br2 F54 K20 Nb12 O12 -","2","0.5","","Holland, Michael; Donakowski, Martin D.; Pozzi, Eric A.; Rasmussen, Andrew M.; Tran, Thanh Thao; Pease-Dodson, Shannon E; Halasyamani, P. Shiv; Seideman, Tamar; Van Duyne, Richard P.; Poeppelmeier, Kenneth R.","Polar alignment of Λ-shaped basic building units within transition metal oxide fluoride materials.","Inorganic chemistry","2014","53","1","221","228","10.1021/ic402177j","","","0.71073","MoKα","","0.0292","0.029","","","0.0843","0.0844","","","","","","1.17","","","","has coordinates,has disorder","179478","2020-10-21","18:00:00",""
"4337513","20.072","0.0008","7.7549","0.0003","11.4644","0.0004","90","","90","","90","","1784.51","0.12","99.97","","99.97","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- F21 I2 K10 Mo6 O12 -","- F21 I1.9991 K10 Mo6 O12 -","- F42 I3.9982 K20 Mo12 O24 -","2","0.5","","Holland, Michael; Donakowski, Martin D.; Pozzi, Eric A.; Rasmussen, Andrew M.; Tran, Thanh Thao; Pease-Dodson, Shannon E; Halasyamani, P. Shiv; Seideman, Tamar; Van Duyne, Richard P.; Poeppelmeier, Kenneth R.","Polar alignment of Λ-shaped basic building units within transition metal oxide fluoride materials.","Inorganic chemistry","2014","53","1","221","228","10.1021/ic402177j","","","0.71073","MoKα","","0.047","0.0427","","","0.1152","0.1186","","","","","","1.067","","","","has coordinates","179478","2020-10-21","18:00:00",""
"4337514","19.907","0.002","7.7643","0.001","11.2139","0.0014","90","","90","","90","","1733.3","0.4","100.02","","100.02","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cl2 F42.02 K20 Mo12 O24 -","- Cl2 F42.02 K20 Mo12 O24 -","- Cl2 F42.02 K20 Mo12 O24 -","1","0.25","","Holland, Michael; Donakowski, Martin D.; Pozzi, Eric A.; Rasmussen, Andrew M.; Tran, Thanh Thao; Pease-Dodson, Shannon E; Halasyamani, P. Shiv; Seideman, Tamar; Van Duyne, Richard P.; Poeppelmeier, Kenneth R.","Polar alignment of Λ-shaped basic building units within transition metal oxide fluoride materials.","Inorganic chemistry","2014","53","1","221","228","10.1021/ic402177j","","","0.71073","MoKα","","0.0452","0.0425","","","0.1109","0.113","","","","","","1.033","","","","has coordinates","179478","2020-10-21","18:00:00",""
"4337516","20.3471","0.0006","7.8376","0.0003","11.6367","0.0003","90","","90","","90","","1855.73","0.1","299","2","299","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- F27 I2 K10 Nb6 O6 -","- F27 I2 K10 Nb6 O6 -","- F54 I4 K20 Nb12 O12 -","2","0.5","","Holland, Michael; Donakowski, Martin D.; Pozzi, Eric A.; Rasmussen, Andrew M.; Tran, Thanh Thao; Pease-Dodson, Shannon E; Halasyamani, P. Shiv; Seideman, Tamar; Van Duyne, Richard P.; Poeppelmeier, Kenneth R.","Polar alignment of Λ-shaped basic building units within transition metal oxide fluoride materials.","Inorganic chemistry","2014","53","1","221","228","10.1021/ic402177j","","","0.71073","MoKα","","0.0593","0.0434","","","0.1028","0.1088","","","","","","0.949","","","","has coordinates","179478","2020-10-21","18:00:00",""
"4338983","8.389","0.002","5.7804","0.0015","6.4204","0.0016","90","","90","","90","","311.34","0.13","173","2","173","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C3 H6 O3 P2 -","- C3 H6 O3 P2 -","- C6 H12 O6 P4 -","2","0.5","","Thirupathi, Natesan; Stricklen, Phillip M.; Liu, Xiaodong; Oshel, Reed; Guzei, Ilia; Ellern, Arkady; Verkade, John G.","Comparisons of phosphorus ligation properties in P(CH2NR)3P.","Inorganic chemistry","2007","46","22","9351","9363","10.1021/ic0703070","","","0.71073","MoKα","","0.0332","0.0307","","","0.0702","0.0711","","","","","","1.084","","","","has coordinates","179492","2020-10-21","18:00:00",""
"4341693","15.9892","0.0011","8.1331","0.0006","9.2864","0.0005","90","","90","","90","","1207.62","0.14","173","2","173","2","","","","","","","","4","P m n 21","P 2ac -2","31","TiOBut OBc 1:4","","","- C19 H36 O7 Ti -","- C19 H36 O7 Ti -","- C38 H72 O14 Ti2 -","2","0.5","","Boyle, Timothy J.; Yonemoto, Daniel T.; Doan, Thu Q.; Alam, Todd M.","Synthesis and Structural Characterization of Group 4 Metal Carboxylates for Nanowire Production.","Inorganic chemistry","2014","","","141117102556003","","10.1021/ic501904m","","","0.71073","MoKα","","0.1242","0.0617","","","0.1438","0.1892","","","","","","0.934","","","","has coordinates","179519","2020-10-21","18:00:00",""
"4341831","29.395","0.002","25.5532","0.0019","27.939","0.002","90","","90","","90","","20986","3","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","U44Mo2P16","","","- Mo2 O266 P16 U44 -","- Mo2 O266 P16 U44 -","- Mo4 O532 P32 U88 -","2","0.5","","Ling, Jie; Hobbs, Franklin; Prendergast, Steven; Adelani, Pius O.; Babo, Jean-Marie; Qiu, Jie; Weng, Zhehui; Burns, Peter C.","Hybrid Uranium-Transition-Metal Oxide Cage Clusters.","Inorganic chemistry","2014","","","141201075026001","","10.1021/ic5018449","","","0.71073","MoKα","","0.07","0.0558","","","0.1522","0.1635","","","","","","1.093","","","","has coordinates","211332","2020-10-21","18:00:00",""
"4342324","18.969","0.0015","8.8533","0.0007","7.9304","0.0007","90","","90","","90","","1331.82","0.19","200","2","200","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Al3 Ca2 Na11 Sb8 -","- Al3 Ca2 Na11 Sb8 -","- Al6 Ca4 Na22 Sb16 -","2","0.5","","Wang, Yi; Stoyko, Stanislav; Bobev, Svilen","Quaternary Pnictides with Complex, Noncentrosymmetric Structures. Synthesis and Structural Characterization of the New Zintl Phases Na11Ca2Al3Sb8, Na4CaGaSb3, and Na15Ca3In5Sb12.","Inorganic chemistry","2015","54","4","1931","1939","10.1021/ic502822v","","","0.71073","MoKα","","0.0359","0.0288","","","0.0598","0.0625","","","","","","1.051","","","","has coordinates","179526","2020-10-21","18:00:00",""
"4344218","3.7442","","6.831","","14.886","","90","","90","","90","","380.734","","","","","","","","","","","","","2","P m n 21","P 2ac -2","31","","Zr I2","","- I2 Zr -","- I2 Zr -","- I8 Zr4 -","4","1","","Corbett, J.D.; Guthrie, D.H.","A Second Infinite-Chain Form of Zirconium Diiodide (beta) and Its Coherent Intergrowth with alpha-Zirconium Diiodide","Inorganic Chemistry","1982","21","","1747","1751","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4344748","10.5869","0.0002","19.5108","0.0004","11.8159","0.0002","90","","90","","90","","2440.68","0.08","120","2","120","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C48 H36 Fe6 O36 -","- C48 H30 Fe6 O36 -","- C96 H60 Fe12 O72 -","2","0.5","","Krap, Cristina P.; Newby, Ruth; Dhakshinamoorthy, Amarajothi; García, Hermenegildo; Cebula, Izabela; Easun, Timothy L.; Savage, Mathew; Eyley, Jennifer E.; Gao, Shan; Blake, Alexander J.; Lewis, William; Beton, Peter H.; Warren, Mark R.; Allan, David R.; Frogley, Mark D.; Tang, Chiu C.; Cinque, Gianfelice; Yang, Sihai; Schröder, Martin","Enhancement of CO2 Adsorption and Catalytic Properties by Fe-Doping of [Ga2(OH)2(L)] (H4L = Biphenyl-3,3',5,5'-tetracarboxylic Acid), MFM-300(Ga2).","Inorganic chemistry","2016","55","3","1076","1088","10.1021/acs.inorgchem.5b02108","","","0.6889","synchrotron","","0.1001","0.0964","","","0.2384","0.2456","","","","","","1.121","","","","has coordinates,has disorder","175610","2020-10-21","18:00:00",""
"4345040","11.634","0.002","8.1814","0.0016","15.62","0.003","90","","90","","90","","1486.7","0.5","110","2","110","2","","","","","","","","5","P m n 21","P 2ac -2","31","Tetraethylammonium Tricyano[tris(3,5-dimethylpyrazol-1-yl)hydroborate]Titanium(III)","","","- C26 H42 B N10 Ti -","- C26 H42 B N10 Ti -","- C52 H84 B2 N20 Ti2 -","2","0.5","","Brown, Andrew; Saber, Mohamed; Van den Heuvel, Willem; Schulte, Kelsey; Soncini, Alessandro; Dunbar, Kim R.","Titanium(III) Member of the Family of Trigonal Building Blocks with Scorpionate and Cyanide Ligands.","Inorganic chemistry","2017","56","3","1031","1035","10.1021/acs.inorgchem.6b02643","","","0.71073","MoKα","","0.0268","0.0257","","","0.0714","0.0722","","","","","","1.052","","","","has coordinates","193457","2020-10-21","18:00:00",""
"4347140","16.3918","0.0006","11.3097","0.0005","8.0218","0.0003","90","","90","","90","","1487.13","0.1","193","2","193","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C27 H36 Fe2 N6 S2 -","- C27 H36 Fe2 N6 S2 -","- C54 H72 Fe4 N12 S4 -","2","0.5","","Zhou, Xiaoyuan; Barton, Bryan E.; Chambers, Geoffrey M.; Rauchfuss, Thomas B.; Arrigoni, Federica; Zampella, Giuseppe","Preparation and Protonation of Fe2(pdt)(CNR)6, Electron-Rich Analogues of Fe2(pdt)(CO)6.","Inorganic chemistry","2016","55","7","3401","3412","10.1021/acs.inorgchem.5b02789","","","0.71073","MoKα","","0.0305","0.0261","","","0.0579","0.0594","","","","","","1.073","","","","has coordinates,has disorder","232182","2020-10-21","18:00:00",""
"4350528","8.9307","0.0006","12.8226","0.0009","7.9821","0.0006","90","","90","","90","","914.07","0.11","90","2","90","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C4 H7 Cu1.5 F N6 O1.5 -","- C4 H4 Cu1.5 F N6 O1.5 -","- C16 H16 Cu6 F4 N24 O6 -","4","1","","Ouellette, Wayne; Prosvirin, Andrey V.; Chieffo, Vincent; Dunbar, Kim R.; Hudson, Bruce; Zubieta, Jon","Solid-state coordination chemistry of the Cu/triazolate/X system (X = F-, Cl-, Br-, I-, OH-, and SO4(2-)).","Inorganic chemistry","2006","45","23","9346","9366","10.1021/ic061102e","","x-ray","0.71073","MoKα","","0.0303","0.0288","","","0.0763","0.0777","","","","","","1.11","","","","has coordinates","239923","2020-10-21","18:00:00",""
"4509224","14.755","0.005","6.228","0.002","5.929","0.002","90","","90","","90","","544.8","0.3","293","2","293.15","","","","","","","","","3","P m n 21","P 2ac -2","31","Barium Tetragallium Sulfide","","","- Ba Ga4 S7 -","- Ba Ga4 S7 -","- Ba2 Ga8 S14 -","2","0.5","","Lin, Xinsong; Zhang, Ge; Ye, Ning","Growth and Characterization of BaGa4S7: A New Crystal for Mid-IR Nonlinear Optics","Crystal Growth & Design","2009","9","2","1186","","10.1021/cg8010579","","","0.71073","MoKα","","","0.0185","","","","0.039","","","","","","0.947","","","","has coordinates","179628","2020-10-21","18:00:00",""
"4511722","12.016","0.002","10.6738","0.0014","4.4634","0.0005","90","","90","","90","","572.46","0.14","230","0.2","230","0.2","","","","","","","","4","P m n 21","P 2ac -2","31","molecular complex (1:1) of paraldehyde with dibromomethane","2,4,6-trimethyl-1,3,5-trioxane dibromomethane (1:1)","","- C7 H14 Br2 O3 -","- C7 H14 Br2 O3 -","- C14 H28 Br4 O6 -","2","0.5","","Yufit, D. S.; Shishkin, O. V.; Zubatyuk, R. I.; Howard, J. A. K.","Trimethyltrioxane (Paraldehyde) and Its Halomethanes Complexes: Crystallization, Structures, and Analysis of Packing Motifs","Crystal Growth & Design","2014","14","9","4303","","10.1021/cg500354t","","x-ray","0.71073","MoKα","","0.0586","0.0444","","","0.1134","0.1223","","","","","","0.984","","","","has coordinates,has disorder","179664","2020-10-21","18:00:00",""
"4511723","11.703","0.003","10.49","0.002","4.4154","0.0007","90","","90","","90","","542.05","0.19","210","","210","","","","","","","","","4","P m n 21","P 2ac -2","31","molecular complex (1:1) of paraldehyde with dichloromethane","2,4,6-trimethyl-1,3,5-trioxane dichloromethane (1:1)","","- C7 H14 Cl2 O3 -","- C7 H14 Cl2 O3 -","- C14 H28 Cl4 O6 -","2","0.5","","Yufit, D. S.; Shishkin, O. V.; Zubatyuk, R. I.; Howard, J. A. K.","Trimethyltrioxane (Paraldehyde) and Its Halomethanes Complexes: Crystallization, Structures, and Analysis of Packing Motifs","Crystal Growth & Design","2014","14","9","4303","","10.1021/cg500354t","","x-ray","0.71073","MoKα","K-L~3~","0.0531","0.0356","","","0.0894","0.1012","","","","","","1.023","","","","has coordinates,has disorder","179664","2020-10-21","18:00:00",""
"4514644","17.4715","0.0002","10.5472","0.0001","10.9763","0.0001","90","","90","","90","","2022.66","0.04","123","0.1","123","0.1","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C48 H60 Co Li N2 O -","- C48 H60 Co Li N2 O -","- C96 H120 Co2 Li2 N4 O2 -","2","0.5","","Sandl, Sebastian; Maier, Thomas M.; van Leest, Nicolaas P.; Kröncke, Susanne; Chakraborty, Uttam; Demeshko, Serhiy; Koszinowski, Konrad; de Bruin, Bas; Meyer, Franc; Bodensteiner, Michael; Herrmann, Carmen; Wolf, Robert; Jacobi von Wangelin, Axel","Cobalt-Catalyzed Hydrogenations via Olefin Cobaltate and Hydride Intermediates","ACS Catalysis","2019","9","8","7596","","10.1021/acscatal.9b01584","","x-ray","1.54184","CuKα","","0.0317","0.0307","","","0.0791","0.0801","","","","","","1.057","","","","has coordinates,has disorder","219827","2020-10-21","18:00:00",""
"6000033","8.146","","6.8989","","6.5932","","90","","90","","90","","370.53","","","","","","","","","","","","","4","P m n 21","","","","","","- Ag Cd2 Ga S4 -","","","","","","Chykhrij, S. I.; Parasyuk, O. V.; Halka, V. O.","Crystal structure of the new quaternary phase AgCd2GaS4 and phase diagram of the quasi-binary system AgGaS2-CdS","Journal of Alloys and Compounds","2000","312","","189","195","10.1016/S0925-8388(00)01145-2","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000692","7.442","0.002","7.403","0.001","10.531","0.001","90","","90","","90","","580.19","","","","","","","","","","","","","3","P m n 21","","","","","","- Ag7 S6 Ta -","","","","","","Onoda, M.; Wada, H.; Yukino, K.; Ishii, M.","Powder X-ray-diffraction of low-temperature phases of Argyrodite-family compound AG7TAS6","Solid State Ionics","1995","79","","75","80","10.1016/0167-2738(95)00033-3","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"7006461","5.6238","0.001","14.391","0.003","4.8615","0.0009","90","","90","","90","","393.45","0.13","294","2","294","2","","","","","","","","5","P m n 21","P 2ac -2","31","Cobalt phenylphosphonate hydrate","","","- C6 H7 Co O4 P -","- C6 H7 Co O4 P -","- C12 H14 Co2 O8 P2 -","2","0.5","","Salami, T. O.; Fan, X.; Zavalij, P. Y.; Oliver, S. R. J.","Hydrothermal synthesis and characterization of a layered cobalt phenylphosphonate, Co(PhPO3)(H2O).","Dalton transactions (Cambridge, England : 2003)","2006","","12","1574","1578","10.1039/b510942f","","","0.71073","MoKα","","0.0461","0.0394","","","0.0763","0.0778","","","","","","0.977","","","","has coordinates,has disorder","179768","2020-10-21","18:00:00",""
"7011031","6.562","0.005","13.342","0.008","8.555","0.003","90","","90","0.05","90","","749","0.8","293","2","293","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C12 H18 Ag N5 O3 S -","- C12 H18 Ag N5 O3 S -","- C24 H36 Ag2 N10 O6 S2 -","2","0.5","","Shao-Liang Zheng; Ming-Liang Tong; Xiao-Ming Chen; Seik Weng Ng","Self-assembly of new three-dimensional molecular architectures constructed from silver(I)‒hexamethylenetetramine layers with supramolecular interactions","J. Chem. Soc., Dalton Trans.","2002","","3","360","364","10.1039/b106925j","","","0.71073","MoKα","","0.0275","0.0254","","","0.0635","0.0645","","","","","","1.036","","","","has coordinates","179814","2020-10-21","18:00:00",""
"7011847","11.5198","0.0002","17.0112","0.0004","8.6659","0.0002","90","","90","","90","","1698.22","0.06","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C14 H8 Fe N8 -","- C14 H8 Fe N8 -","- C56 H32 Fe4 N32 -","4","1","","Jensen, Paul; Batten, Stuart R.; Moubaraki, Boujemaa; Murray, Keith S.","Syntheses, crystal structures, and magnetic properties of first row transition metal coordination polymers containing dicyanamide and 4,4???-bipyridineElectronic supplementary information (ESI) available: atom numbering diagrams for compounds 1 (123 K and 294 K) and 7???11. See http://www.rsc.org/suppdata/dt/b2/b205007b/","Journal of the Chemical Society, Dalton Transactions","2002","","19","3712","","10.1039/b205007b","","","0.71073","MoKα","","0.0653","0.0382","","","0.0852","0.0966","","","","","","1.029","","","","has coordinates","179822","2020-10-21","18:00:00",""
"7015272","12.923","0.005","6.542","0.005","10.446","0.005","90","","90","","90","","883.1","0.9","293","2","293","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C6 H15 Cl2 Co N4 O14 -","- C6 H15 Cl2 Co N4 O14 -","- C12 H30 Cl4 Co2 N8 O28 -","2","0.5","","Caballero, Ana B.; Rodríguez-Diéguez, Antonio; Lezama, Luis; Barea, Elisa; Salas, Juan M.","Structural and magnetic properties of three novel complexes with the versatile ligand 5-methyl-1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one.","Dalton transactions (Cambridge, England : 2003)","2011","40","19","5180","5187","10.1039/c0dt01416h","","","0.71069","MoKα","","0.0588","0.0536","","","0.1456","0.1504","","","","","","1.074","","","","has coordinates","179856","2020-10-21","18:00:00",""
"7015804","24.758","0.002","3.7984","0.0003","6.0626","0.0005","90","","90","","90","","570.13","0.08","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C15 H8 F2 O -","- C15 H8 F2 O -","- C30 H16 F4 O2 -","2","0.5","","Chotima, Ratanon; Dale, Tim; Green, Michael; Hey, Thomas W.; McMullin, Claire L.; Nunns, Adam; Guy Orpen, A.; Shishkov, Igor V.; Wass, Duncan F.; Wingad, Richard L.","Cyclopropenylidene carbene ligands in palladium catalysed coupling reactions: carbene ligand rotation and application to the Stille reaction.","Dalton transactions (Cambridge, England : 2003)","2011","40","19","5316","5323","10.1039/c1dt10109a","","x-ray","0.71074","MoKα","","0.0295","0.0275","","","0.0705","0.0717","","","","","","1.085","","","","has coordinates","179862","2020-10-21","18:00:00",""
"7015830","21.7288","0.0009","7.6413","0.0003","11.6265","0.0005","90","","90","","90","","1930.42","0.14","150","2","150","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C40 H38 Cl F6 N3 Ni P3 -","- C40 H38 Cl F6 N3 Ni P3 -","- C80 H76 Cl2 F12 N6 Ni2 P6 -","2","0.5","","Cariou, Renan; Dahcheh, Fatme; Graham, Todd W.; Stephan, Douglas W.","Mononuclear and dinuclear palladium and nickel complexes of phosphinimine-based tridentate ligands.","Dalton transactions (Cambridge, England : 2003)","2011","40","18","4918","4925","10.1039/c1dt10131e","","","0.71073","MoKα","","0.0463","0.0393","","","0.1041","0.109","","","","","","1.042","","","","has coordinates","179862","2020-10-21","18:00:00",""
"7016623","43.1698","0.0008","18.8181","0.0004","20.4261","0.0004","90","","90","","90","","16593.6","0.6","150","2","150","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C140 H120 B8 F32 N40 Ni4 S6 -","- C139 H118.5 B4.5 F18 N39.5 Ni4 S6 -","- C556 H474 B18 F72 N158 Ni16 S24 -","4","1","","Stephenson, Andrew; Ward, Michael D.","Molecular squares, cubes and chains from self-assembly of bis-bidentate bridging ligands with transition metal dications.","Dalton transactions (Cambridge, England : 2003)","2011","40","40","10360","10369","10.1039/c1dt10263j","","","0.71073","MoKα","","0.1723","0.1381","","","0.3704","0.3966","","","","","","1.433","","","","has coordinates","179870","2020-10-21","18:00:00",""
"7018497","16.4879","0.0004","9.9059","0.0002","9.463","0.0002","90","","90","","90","","1545.57","0.06","173","","173","","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C29 H40 Cl2 Co N6 O3 -","- C29 H40 Cl2 Co N6 O3 -","- C58 H80 Cl4 Co2 N12 O6 -","2","0.5","","Matsumoto, Jun; Suzuki, Tatsuya; Kajita, Yuji; Masuda, Hideki","Synthesis and characterization of cobalt(ii) complexes with tripodal polypyridine ligand bearing pivalamide groups. Selective formation of six- and seven-coordinate cobalt(ii) complexes.","Dalton transactions (Cambridge, England : 2003)","2012","41","14","4107","4117","10.1039/c2dt12056a","","","0.7107","MoKα","","","0.0224","","","","0.0553","","","","","","1.076","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7021867","6.27758","","5.35136","","4.97208","","90","","90","","90","","167.03","","","","","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Fe Li2 O4 Si -","- Fe Li2 O4 Si -","- Fe2 Li4 O8 Si2 -","2","0.5","","Yabuuchi, Naoaki; Yamakawa, Yuto; Yoshii, Kazuhiro; Komaba, Shinichi","Low-temperature phase of Li2FeSiO4: crystal structure and a preliminary study of electrochemical behavior.","Dalton transactions (Cambridge, England : 2003)","2011","40","9","1846","1848","10.1039/c0dt01523g","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7022771","12.958","0.005","8.475","0.003","9.296","0.003","90","","90","","90","","1020.9","0.6","100","2","100","2","","","","","","","","7","P m n 21","P 2ac -2","31","","1,4,7,10,13,16-hexaoxacyclooctadecane-nitrato-lead(II) hexafluorophosphate","","- C12 H24 F6 N O9 P Pb -","- C12 H24 F6 N O9 P Pb -","- C24 H48 F12 N2 O18 P2 Pb2 -","2","0.5","","Farina, Paolo; Latter, Thomas; Levason, William; Reid, Gillian","Lead(II) tetrafluoroborate and hexafluorophosphate complexes with crown ethers, mixed O/S- and O/Se-donor macrocycles and unusual [BF(4)](-) and [PF(6)](-) coordination.","Dalton transactions (Cambridge, England : 2003)","2013","42","13","4714","4724","10.1039/c3dt32999b","","","0.71073","MoKα","","0.0581","0.0488","","","0.0938","0.0971","","","","","","1.07","","","","has coordinates","179932","2020-10-21","18:00:00",""
"7025973","13.9664","0.0009","16.9951","0.0009","9.6839","0.0006","90","","90","","90","","2298.6","0.2","100","2","100","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C48 H75 F4 N P2 Pd -","- C48 H75 F4 N P2 Pd -","- C96 H150 F8 N2 P4 Pd2 -","2","0.5","","Breyer, David; Braun, Thomas; Penner, Anna","Isolation and reactivity of palladium hydrido complexes: intermediates in the hydrodefluorination of pentafluoropyridine.","Dalton transactions (Cambridge, England : 2003)","2010","39","32","7513","7520","10.1039/c0dt00086h","","","0.71073","MoKα","","0.0459","0.0392","","","0.0807","0.0827","","","","","","1.031","","","","has coordinates","179965","2020-10-21","18:00:00",""
"7026805","12.0693","0.0005","11.0441","0.0005","10.9609","0.0005","90","","90","","90","","1461.03","0.11","296","2","296","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C12.5 H8 Cu2 N2 O10.5 -","- C12.5 H4 Cu2 N2 O10.5 -","- C50 H16 Cu8 N8 O42 -","4","1","","Yang, En-Cui; Liu, Zheng-Yu; Liu, Zhong-Yi; Zhao, Li-Na; Zhao, Xiao-Jun","Long-range ferromagnetic ordering in a 3D Cu(II)-tetracarboxylate framework assisted by an unprecedented bidentate μ2-O1,N4 hypoxanthine nucleobase.","Dalton transactions (Cambridge, England : 2003)","2010","39","38","8868","8871","10.1039/c0dt00717j","","","0.71073","MoKα","","0.0189","0.0184","","","0.05","0.0502","","","","","","1.05","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7027685","13.974","0.003","7.633","0.002","10.23","0.002","90","","90","","90","","1091.2","0.4","203","2","203","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C7 H18 Cl10 N4 Se -","- C7 Cl10 N4 Se -","- C14 Cl20 N8 Se2 -","2","0.5","","Boyle, Philip D.; Godfrey, Stephen M.; Pritchard, Robin G.","The reaction of N-methylbenzothiazole-2-selone and 1,1-dimethylselenourea with sulfuryl chloride and dichlorine †","Journal of the Chemical Society, Dalton Transactions","1999","","23","4245","","10.1039/a905552e","","","0.71073","MoKα","","0.0751","0.0467","","","0.1147","0.1314","","","","","","1.028","","","","has coordinates,has disorder","179982","2020-10-21","18:00:00",""
"7030284","6.259","0.0017","8.266","0.002","7.411","0.002","90","","90","","90","","383.42","0.17","150","2","150","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C2 H4 Ba O6 S2 -","- C2 H4 Ba O6 S2 -","- C4 H8 Ba2 O12 S4 -","2","0.5","","Abdollahian, Yashar; Hauser, Jesse L.; Rogow, David L.; Oliver, Allen G.; Oliver, Scott R. J.","Solvothermal synthesis and characterization of two inorganic-organic hybrid materials based on barium.","Dalton transactions (Cambridge, England : 2003)","2012","41","40","12630","12634","10.1039/c2dt31518a","","","0.71073","MoKα","","0.0345","0.0335","","","0.0837","0.0838","","","","","","1.22","","","","has coordinates","180008","2020-10-21","18:00:00",""
"7035628","8.8798","","6.937","","4.6535","","90","","90","","90","","286.652","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Te2 O3 (S O4)","","- O7 S Te2 -","- O7 S Te2 -","- O14 S2 Te4 -","2","0.5","","Ahmed, M.A.K.; Kjekshus, A.; Fjellvag, H.","Synthesis, structure and thermal stability of tellurium oxides and oxide sulfate formed from reactions in refluxing sulfuric acid","Journal of the Chemical Society. Dalton Transactions (2000- )","2000","2000","","4542","4549","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7036771","7.1133","0.0005","3.6883","0.001","9.4096","0.0014","90","","90","","90","","246.87","0.08","293","","293","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- B2 K O6 Sb -","- B2 K O6 Sb -","- B4 K2 O12 Sb2 -","2","0.5","","Zhao, Dan; Zhang, Rong-Hua; Li, Fei-Fei; Yang, Juan; Liu, Bing-Guo; Fan, Yun-Chang","(3 + 1)-Dimensional commensurately modulated structure and photoluminescence properties of diborate KSbOB2O5.","Dalton transactions (Cambridge, England : 2003)","2015","44","13","6277","6287","10.1039/c5dt00267b","","x-ray","0.71073","MoKα","","0.0483","0.0358","","","0.0489","0.0532","","","","1.18","1.18","1.14","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7039322","11.4559","0.0008","4.1982","0.0003","7.7048","0.0005","90","","90","","90","","370.56","0.04","150","2","150","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C3 H3 I2 N3 -","- C3 H3 I2 N3 -","- C6 H6 I4 N6 -","2","0.5","","Chand, Deepak; He, Chunlin; Hooper, Joseph P.; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.","Mono- and diiodo-1,2,3-triazoles and their mono nitro derivatives.","Dalton transactions (Cambridge, England : 2003)","2016","45","23","9684","9688","10.1039/c6dt01731b","","","0.71073","MoKα","","0.0187","0.0186","","","0.0452","0.0453","","","","","","1.088","","","","has coordinates","185522","2020-10-21","18:00:00",""
"7040825","5.65908","0.00015","14.3406","0.0005","4.79644","0.00013","90","","90","","90","","389.25","0.02","293","","293","","","","","","","","mechanochemical synthesis","5","P m n 21","P 2ac -2","31","Copper(II)-phenylphosphonate monohydrate","","alphaCuPhP","- C6 H7 Cu O4 P -","- C6 Cu O4 P -","- C6 Cu O4 P -","1","0.25","","Wilke, Manuel; Kabelitz, Anke; Gorelik, Tatiana E.; Buzanich, Ana Guilherme; Reinholz, Uwe; Kolb, Ute; Rademann, Klaus; Emmerling, Franziska","The crystallisation of copper(ii) phenylphosphonates.","Dalton transactions (Cambridge, England : 2003)","2016","45","43","17453","17463","10.1039/c6dt02904c","powder diffraction","x-ray","1.5406","CuKα","","","","","","","","","8.225","8.91","","","","","","","has coordinates","188194","2020-10-21","18:00:00",""
"7041891","20.137","0.011","10.702","0.006","11.418","0.006","90","","90","","90","","2461","2","293","","293","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C23 H15 O14 Zn3 -","- C23 H16 O14 Zn3 -","- C46 H32 O28 Zn6 -","2","0.5","","Wu, Xue-Qian; Huang, Dan-Dan; Zhou, Zhi-Hang; Dong, Wen-Wen; Wu, Ya-Pan; Zhao, Jun; Li, Dong-Sheng; Zhang, Qichun; Bu, Xianhui","Ag-NPs embedded in two novel Zn3/Zn5-cluster-based metal-organic frameworks for catalytic reduction of 2/3/4-nitrophenol.","Dalton transactions (Cambridge, England : 2003)","2017","46","8","2430","2438","10.1039/c7dt00024c","","","0.71073","MoKα","","0.0439","0.041","","","0.111","0.1131","","","","","","1.048","","","","has coordinates","193789","2020-10-21","18:00:00",""
"7043233","10.1679","0.0005","16.2316","0.0009","7.5544","0.0006","90","","90","","90","","1246.79","0.14","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- B18 Ba4 H30 O46 -","- B18 Ba4 H28 O46 -","- B18 Ba4 H28 O46 -","1","0.25","","Yang, Guo-Yu; Wei, Qi; Sun, Li; Zhang, Jie","Two Deep-Ultraviolet Nonlinear Optical Alkaline-Earth Metal Borates Based on Different Types of Oxoboron Clusters","Dalton Trans.","2017","","","","","10.1039/C7DT01677H","","","0.71073","MoKα","","0.0824","0.0757","","","0.1956","0.204","","","","","","1.061","","","","has coordinates","197197","2020-10-21","18:00:00",""
"7043348","5.4177","0.0004","7.1467","0.0007","13.8359","0.0012","90","","90","","90","","535.71","0.08","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Br H6 O6 P3 Sn2 -","- Br H6 O6 P3 Sn2 -","- Br2 H12 O12 P6 Sn4 -","2","0.5","","Xie, Jie-Ling; Zhou, Yu-Hua; Li, Longhua; Zhang, Jian-Han; Song, Jun-Ling","A new method for the preparation of [Sn2(H2PO2)3]Br SHG-active polar crystal by surfactant-induced strategy","Dalton Trans.","2017","","","","","10.1039/C7DT02116J","","","0.71073","MoKα","","0.0326","0.0317","","","0.0834","0.0841","","","","","","1.067","","","","has coordinates","197877","2020-10-21","18:00:00",""
"7048572","17.996","0.003","8.254","0.0016","10.502","0.003","90","","90","","90","","1560","0.6","223","3","223","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C37 H46 B N O3 -","- C37 H22 B N O3 -","- C74 H44 B2 N2 O6 -","2","0.5","","Kitamoto, Yuichi; Kobayashi, Fumiaki; Suzuki, Takatsugu; Miyata, Yasuo; Kita, Hiroshi; Funaki, Kenji; Oi, Shuichi","Investigation of the Lewis acidic behaviour of an oxygen-bridged planarized triphenylborane toward amines and the properties of their Lewis acid-base adducts.","Dalton transactions (Cambridge, England : 2003)","2019","48","6","2118","2127","10.1039/c8dt00128f","","","0.71073","MoKα","","0.0962","0.0802","","","0.2337","0.2548","","","","","","1.019","","","","has coordinates","224145","2020-10-21","18:00:00",""
"7050838","5.6805","0.0001","9.8101","0.0001","4.7988","0.0001","90","","90","","90","","267.419","0.008","296","2","296","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C2 H5 O4 P Zn -","- C2 H3 O4 P Zn -","- C4 H6 O8 P2 Zn2 -","2","0.5","","Menaa, Bouzid; Kariuki, Benson M.; Shannon, Ian J.","Preparation using metal oxide precursors and crystal structures of the copper and zinc vinylphosphonate materials M(O3PC2H3)·H2O (M = Cu, Zn)Electronic supplementary information (ESI) available: rotatable 3-D crystal structure diagrams in CHIME format. See http://www.rsc.org/suppdata/nj/b2/b200438k/","New Journal of Chemistry","2002","26","7","906","","10.1039/b200438k","","","1.54178","CuKα","","0.0333","0.0333","","","0.0862","0.0862","","","","","","1.077","","","","has coordinates","180062","2020-10-21","18:00:00",""
"7052519","6.801","0.001","12.199","0.001","7.327","0.001","90","","90","","90","","607.89","0.13","296.2","","296.2","","","","","","","","Local laboratory","5","P m n 21","P 2ac -2","31","","","","- C12 H13 Cl N2 O -","- C12 H13 Cl N2 O -","- C24 H26 Cl2 N4 O2 -","2","0.5","","","Crystal engineering of neutral N-arylpyrimidinones and their HCl and HNO3 adducts with a C‒H⋯O supramolecular synthon. Implications for non-linear optics","New Journal of Chemistry","2001","25","12","1520","","10.1039/b104646m","","","0.7107","MoKα","","0.0398","0.04","","0.052","","0.052","","","2.008","","","2.01","","","","has coordinates","193981","2020-10-21","18:00:00",""
"7056175","12.9323","0.0003","8.1971","0.0002","10.4445","0.0003","90","","90","","90","","1107.19","0.05","150","2","150","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C20 H23 Cl F6 N2 P Rh -","- C20 H23 Cl F6 N2 P Rh -","- C40 H46 Cl2 F12 N4 P2 Rh2 -","2","0.5","","Kerner, Christian; Neu, Jens P.; Gaffga, Maximilian; Lang, Johannes; Oelkers, Benjamin; Sun, Yu; Niedner-Schatterburg, Gereon; Thiel, Werner R.","Gas-phase reactivity of Cp* Group IX metal complexes bearing aromatic N,N’-chelating ligands","New J. Chem.","2017","","","","","10.1039/C7NJ01079F","","","1.54184","CuKα","","0.0257","0.0254","","","0.0637","0.0646","","","","","","1.075","","","","has coordinates","196736","2020-10-21","18:00:00",""
"7058616","7.067","0.003","11.938","0.005","9.694","0.004","90","","90","","90","","817.8","0.6","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","Rb2Ga2P2S9","","","- Ga2 P2 Rb2 S9 -","- Ga2 P2 Rb2 S9 -","- Ga4 P4 Rb4 S18 -","2","0.5","","Hu, Qichang; Ruan, Kaibin; Wang, Yuzhu; Ding, Kai; Xu, Yong","Synthesis and nonlinear optical properties of new gallium thiophosphate Rb2Ga2P2S9","New Journal of Chemistry","2019","43","31","12468","","10.1039/C9NJ02365H","","","0.71073","MoKα","","0.0353","0.0232","","","0.0282","0.0298","","","","","","0.996","","","","has coordinates","224904","2020-10-21","18:00:00",""
"7061560","14.1719","0.0005","8.9226","0.0003","5.6638","0.0002","90","","90","","90","","716.19","0.04","173","2","173","","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- C19 H14 N -","- C19 H14 N -","- C38 H28 N2 -","2","0.5","","Zhang, Fang; An, Yi; Liu, Jichang; Du, Guangfen; Cai, Zhihua; He, Lin","Assembly of unsymmetrical 1,3,5-triarylbenzenes via tandem reaction of β-arylethenesulfonyl fluorides and α-cyano-β-methylenones","New Journal of Chemistry","2022","46","25","12367","12371","10.1039/D2NJ01549H","","","1.54178","CuKα","","0.0353","0.0337","","","0.0925","0.0936","","","","","","1.083","","","","has coordinates,has disorder","276654","2022-07-06","08:25:02",""
"7062032","10.1169","0.0009","6.6072","0.0006","46.904","0.004","90","","90","","90","","3135.3","0.5","93","","93.25","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C10 H6 B F4 S2 -","- C10 H6 B F4 S2 -","- C120 H72 B12 F48 S24 -","12","3","","Roemmele, Tracey L.; Knight, Fergus R.; Crawford, Ellis; Robertson, Stuart D.; Bode, Bela E.; Bühl, Michael; Slawin, Alexandra M. Z.; Woollins, J. Derek; Boeré, René T.","Chalcogen controlled redox behaviour in peri-substituted S, Se and Te naphthalene derivatives","New Journal of Chemistry","2022","46","46","22363","22383","10.1039/D2NJ04737C","","","0.71069","MoKα","","0.0779","0.0698","","","0.1561","0.1614","","","","","","1.151","","","","has coordinates","280195","2023-01-06","09:53:32",""
"7062764","16.9228","0.0004","10.5794","0.0002","18.136","0.0004","90","","90","","90","","3246.94","0.12","150","0.1","150","0.1","","","","","","","","8","P m n 21","P 2ac -2","31","","C71H60Cl2N4O5RuS2","","- C71 H60 Cl2 N4 O5 P2 Ru S2 -","- C71 H60 Cl2 N4 O5 P2 Ru S2 -","- C142 H120 Cl4 N8 O10 P4 Ru2 S4 -","2","0.5","","Singh, Aditi; Seikh, Liton; Dey, Sanchaita; Lahiri, Goutam Kumar","Ruthenium-hydride-mediated stabilisation of the azo anion radical of azobis(benzothiazole) and its reversible electron-reservoir feature","New Journal of Chemistry","2023","47","42","19428","19438","10.1039/D3NJ04221A","","x-ray","0.71073","MoKα","","0.0477","0.0398","","","0.0828","0.0877","","","","","","1.046","","","","has coordinates,has disorder","287377","2023-11-06","08:00:00",""
"7063232","17.3563","0.0002","11.8638","0.0002","8.1509","0.0001","90","","90","","90","","1678.37","0.04","200","1","200","1","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C40 H32 Cu N O P2 -","- C40 H32 Cu N O P2 -","- C80 H64 Cu2 N2 O2 P4 -","2","0.5","","Moussa, J.; Gontard, G.","Novel heteroleptic copper(i) complexes merging the chelating 1,2-bis-diphenyldiphosphine and various L^X type coligands","New Journal of Chemistry","2024","48","27","12162","12165","10.1039/D3NJ05212E","","","1.54178","CuKα","","0.024","0.0232","","","0.0627","0.0632","","","","","","1.046","","","","has coordinates","293909","2024-08-05","19:48:42",""
"7100560","43.826","0.004","5.2608","0.0005","14.096","0.0014","90","","90","","90","","3250","0.5","120","","120","","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C28 H26 Ag Cl3 N8 O5.74 -","- C28 H26 Ag Cl3 N8 O5.742 -","- C112 H104 Ag4 Cl12 N32 O22.968 -","4","1","","Jonathan Steed; Lucas Applegarth; Nigel Clark; Andres E. Goeta; Judith A.K. Howard; Andrew D.M. Parker; Ivana Radosavljevic-Evans; Christine Richardson","Modular Nanometer-Scale Structuring of Gel Fibres by Sequential Self-Organization","Chemical Communications","2005","","","","","10.1039/b511259a","","","","","","","","","","","","","","","","","","","","","has coordinates","277870","2022-09-15","11:09:06",""
"7103420","14.28","0.004","11.56","0.003","13.183","0.003","90","","90","","90","","2176.2","0.9","100","1","100","1","","","","","","","","5","P m n 21","P 2ac -2","31","cucurbit(5)uril","","","- C30 H45 Cl2 N20 O17.5 -","- C30 H45 Cl2 N20 O17.5 -","- C60 H90 Cl4 N40 O35 -","2","0.5","","Bardelang, David; Udachin, Konstantin A; Anedda, Roberto; Moudrakovski, Igor; Leek, Donald M; Ripmeester, John A; Ratcliffe, Christopher I","Single-crystal to single-crystal phase transition of cucurbit[5]uril hydrochloride hydrates: large water-filled channels transforming to layers of unusual stability.","Chemical communications (Cambridge, England)","2008","","40","4927","4929","10.1039/b807033d","","","0.7107","MoKα","","0.1535","0.1102","","","0.2653","0.3116","","","","","","1.066","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7104530","13.8226","0.0004","8.066","0.0002","7.6377","0.0002","90","","90","","90","","851.55","0.04","100","1","100","1","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C14 H31 B2 O Sc -","- C14 H31 B2 O Sc -","- C28 H62 B4 O2 Sc2 -","2","0.5","","Bonnet, Fanny; Da Costa Violante, Cristina; Roussel, Pascal; Mortreux, André; Visseaux, Marc","Unprecedented dual behaviour of a half-sandwich scandium-based initiator for both highly selective isoprene and styrene polymerisation.","Chemical communications (Cambridge, England)","2009","34","23","3380","3382","10.1039/b903403j","","","0.71069","MoKα","","0.0362","0.0312","","","0.0347","0.035","","","","1.77","1.77","1.68","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7108012","9.4581","0.0006","6.5601","0.0004","7.306","0.0005","90","","90","","90","","453.31","0.05","173","2","173","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C5 H15 Cl P2 -","- C5 H15 Cl P2 -","- C10 H30 Cl2 P4 -","2","0.5","","Saurabh S. Chitnis; Elizabeth MacDonald; Neil Burford; Ulrike Werner-Zwanziger; Robert McDonald","P-P Menschutkin preparation of prototypical phosphinophosphonium salts","Chem.Commun.","2012","48","","7359","","10.1039/c2cc33082b","","","0.71073","MoKα","","0.0183","0.0177","","","0.0461","0.0465","","","","","","1.11","","","","has coordinates","180184","2020-10-21","18:00:00",""
"7110363","10.2217","0.0006","12.2916","0.0007","6.462","0.0004","90","","90","","90","","811.89","0.08","173","2","173","2","","","","","","","B. Lou / Prof. W. Gladfelter","5","P m n 21","P 2ac -2","31","98215b","","","- C14 H23 Cl2 Ga N2 -","- C14 H23 Cl2 Ga N2 -","- C28 H46 Cl4 Ga2 N4 -","2","0.5","","Luo, Bing; Young Jr., Victor G.; Gladfelter, Wayne L.","Syntheses and structures of quinuclidine-stabilized four- and five-coordinate mono- and di-chlorogallane","Chemical Communications","1999","","2","123","","10.1039/a807169a","","","0.71073","MoKα","","0.0605","0.0529","","0.1491","0.1365","","","","1.099","1.111","1.111","","","","","has coordinates","180217","2020-10-21","18:00:00",""
"7111784","17.7513","0.0003","8.7645","0.0002","10.3139","0.0002","90","","90","","90","","1604.65","0.06","123","1","123","1","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C31 H43 Eu I N2 O4 -","- C31 H43 Eu I N2 O4 -","- C62 H86 Eu2 I2 N4 O8 -","2","0.5","","Wiecko, Michal; Deacon, Glen B.; Junk, Peter C.","Organolanthanoid-halide synthons—a new general route to monofunctionalized lanthanoid(ii) compounds?","Chemical Communications","2010","46","28","5076","5078","10.1039/c0cc01317j","","","0.71073","MoKα","","0.0139","0.0136","","","0.0319","0.032","","","","","","1.06","","","","has coordinates,has disorder","180231","2020-10-21","18:00:00",""
"7111785","17.6761","0.0008","8.7327","0.0004","10.1877","0.0005","90","","90","","90","","1572.57","0.13","123","1","123","1","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C31 H43 I N2 O4 Yb -","- C31 H43 I N2 O4 Yb -","- C62 H86 I2 N4 O8 Yb2 -","2","0.5","","Wiecko, Michal; Deacon, Glen B.; Junk, Peter C.","Organolanthanoid-halide synthons—a new general route to monofunctionalized lanthanoid(ii) compounds?","Chemical Communications","2010","46","28","5076","5078","10.1039/c0cc01317j","","","0.71073","MoKα","","0.028","0.0246","","","0.0489","0.05","","","","","","1.002","","","","has coordinates,has disorder","180231","2020-10-21","18:00:00",""
"7120459","8.794","0.005","14.351","0.008","16.856","0.009","90","","90","","90","","2127","2","155","2","155","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C14 H31 B2 Co F8 N5 -","- C14 H31 B2.002 Co F7.998 N4.75 -","- C56 H124 B8.008 Co4 F31.992 N19 -","4","1","","Cui, Hui-Hui; Wang, Jing; Chen, Xue-tai; Xue, Zi-Ling","Slow magnetic relaxation in five-coordinate spin-crossover cobalt(II) complexes","Chem. Commun.","2017","","","","","10.1039/C7CC04785A","","","0.71073","MoKα","","0.0754","0.0715","","","0.2127","0.2159","","","","","","1.185","","","","has coordinates,has disorder","198767","2020-10-21","18:00:00",""
"7122466","6.2753","0.0007","8.0957","0.001","18.757","0.002","90","","90","","90","","952.91","0.19","100","","100","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C16 H16 Au2 N10 -","- C16 H16 Au2 N10 -","- C32 H32 Au4 N20 -","2","0.5","","Liu, Qi; Xie, Mo; Chang, Xiaoyong; Gao, Qin; Chen, Yong; Lu, Wei","Correlating thermochromic and mechanochromic phosphorescence with polymorphs of a complex gold(i) double salt with infinite aurophilicity.","Chemical communications (Cambridge, England)","2018","54","91","12844","12847","10.1039/c8cc05210g","","x-ray","0.71073","MoKα","","0.0495","0.0385","","","0.092","0.0984","","","","","","1.12","","","","has coordinates","228471","2020-10-21","18:00:00",""
"7122468","6.3306","0.0004","8.141","0.0005","18.7077","0.0011","90","","90","","90","","964.15","0.1","200","","200","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C16 H16 Au2 N10 -","- C16 H16 Au2 N10 -","- C32 H32 Au4 N20 -","2","0.5","","Liu, Qi; Xie, Mo; Chang, Xiaoyong; Gao, Qin; Chen, Yong; Lu, Wei","Correlating thermochromic and mechanochromic phosphorescence with polymorphs of a complex gold(i) double salt with infinite aurophilicity.","Chemical communications (Cambridge, England)","2018","54","91","12844","12847","10.1039/c8cc05210g","","x-ray","0.71073","MoKα","","0.0566","0.044","","","0.1158","0.1336","","","","","","1.222","","","","has coordinates","228471","2020-10-21","18:00:00",""
"7122469","6.2961","0.0006","8.1146","0.0008","18.7357","0.0017","90","","90","","90","","957.21","0.16","150","","150","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C16 H16 Au2 N10 -","- C16 H16 Au2 N10 -","- C32 H32 Au4 N20 -","2","0.5","","Liu, Qi; Xie, Mo; Chang, Xiaoyong; Gao, Qin; Chen, Yong; Lu, Wei","Correlating thermochromic and mechanochromic phosphorescence with polymorphs of a complex gold(i) double salt with infinite aurophilicity.","Chemical communications (Cambridge, England)","2018","54","91","12844","12847","10.1039/c8cc05210g","","x-ray","0.71073","MoKα","","0.0493","0.0416","","","0.1081","0.1208","","","","","","1.256","","","","has coordinates","228471","2020-10-21","18:00:00",""
"7130350","48.9591","0.0006","6.8436","0.0001","9.8667","0.0001","90","","90","","90","","3305.9","0.07","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C35 H80 Br15 N10 Rb5 -","- C35 H80 Br15 N10 Rb5 -","- C70 H160 Br30 N20 Rb10 -","2","0.5","","Han, Keke; Zhang, Mengxia; Wei, Zhenhong; Ye, Xing; Rao, Wenjun; Zhang, Haina; Cai, Hu","Precise design and preparation of two 3D organic−inorganic perovskite ferroelectrics (1,5-diazabicyclo[3.2.2]nonane)RbX3 (X = Br, I)","Chemical Communications","2022","","","","","10.1039/D2CC02673B","","","1.54178","CuKα","","0.0628","0.0611","","","0.1595","0.1617","","","","","","1.019","","","","has coordinates","276788","2022-07-22","22:10:59",""
"7130869","10.737","0.002","4.7501","0.0011","4.5368","0.0011","90","","90","","90","","231.39","0.09","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- B2 Be2 O6 Pb -","- B2 Be2 O6 Pb -","- B4 Be4 O12 Pb2 -","2","0.5","","Chen, Yi-Gang; Jiang, Xingxing; Yang, Yuanyu; Dai, Zhe; Lin, Zheshuai; Zhang, Xian-Ming","PbBe2B2O6: An Excellent Ultraviolet Nonlinear-Optical Crystal with Unprecedented π-π Interacting BeBO5 Group","Chemical Communications","2022","","","","","10.1039/D2CC04631H","","","0.71073","MoKα","","0.0173","0.0173","","","0.0425","0.0425","","","","","","1.117","","","","has coordinates","278592","2022-10-14","21:59:03",""
"7132367","10.9754","0.0005","9.2478","0.0005","11.0627","0.0005","90","","90","","90","","1122.85","0.09","100","2","100","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C19 H23 Co F6 N2 O3 S -","- C19 H23 Co F6 N2 O3 S -","- C38 H46 Co2 F12 N4 O6 S2 -","2","0.5","","Zou, Minzhu; Waldie, Kate MacKenzie","Redox-Active Ligand Promoted Electrophile Addition at Cobalt","Chemical Communications","2023","","","","","10.1039/D3CC04869A","","","1.54184","CuKα","","0.0345","0.034","","","0.0853","0.0856","","","","","","1.088","","","","has coordinates","287673","2023-11-17","22:54:50",""
"7151433","18.713","0.003","9.553","0.002","4.831","0.001","90","","90","","90","","863.6","0.3","293.2","","293.2","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","?","- C24 H14 N2 Se -","- C48 H28 N4 Se2 -","2","0.5","","Levy, Amalia; Cohen, Shmuel; Agranat, Israel","Overcrowded 1,8-diazafluorenylidene-chalcoxanthenes. Introducing nitrogens at the fjord regions of bistricyclic aromatic enes","Organic & Biomolecular Chemistry","2003","1","15","2755","","10.1039/b303041e","","","0.7107","MoKalpha","","","0.036","","","0.042","","","","","1.4","1.4","","","","","has coordinates","213973","2020-10-21","18:00:00",""
"7151434","18.811","0.004","9.702","0.003","4.639","0.001","90","","90","","90","","846.6","0.4","293.2","","293.2","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","?","- C24 H14 N2 S -","- C48 H28 N4 S2 -","2","0.5","","Levy, Amalia; Cohen, Shmuel; Agranat, Israel","Overcrowded 1,8-diazafluorenylidene-chalcoxanthenes. Introducing nitrogens at the fjord regions of bistricyclic aromatic enes","Organic & Biomolecular Chemistry","2003","1","15","2755","","10.1039/b303041e","","","1.5418","CuKalpha","","","0.038","","","0.05","","","","","2.7","2.7","","","","","has coordinates","213973","2020-10-21","18:00:00",""
"7154304","15.1668","0.0006","14.7772","0.0007","12.7612","0.0006","90","","90","","90","","2860.1","0.2","100","2","100","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C66 H70 N2 O4 S4 -","- C66 H70 N2 O4 S4 -","- C132 H140 N4 O8 S8 -","2","0.5","","Zhao, Jiang-Lin; Tomiyasu, Hirotsugu; Ni, Xin-Long; Zeng, Xi; Elsegood, Mark R. J.; Redshaw, Carl; Rahman, Shofiur; Georghiou, Paris E.; Teat, Simon J.; Yamato, Takehiko","The first study about the relationship between the extractability of thiacalix[4]arene derivatives and the position of the coordination binding sites.","Organic & biomolecular chemistry","2015","13","11","3476","3483","10.1039/c4ob02393e","","","0.6525","synchrotron","","0.0386","0.0371","","","0.0993","0.1012","","","","","","1.031","","","","has coordinates,has disorder","180329","2020-10-21","18:00:00",""
"7158229","14.507","0.003","9.3436","0.0017","14.134","0.003","90","","90","","90","","1915.8","0.7","95","2","95","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C21 H19 B N2 O5 -","- C21 H19 B N2 O5 -","- C84 H76 B4 N8 O20 -","4","1","","Maeda, Hiromitsu; Haketa, Yohei; Murata, Tomoki; Ohta, Eriko; Murata, Tai; Yasuda, Nobuhiro","Self-assemblies of anionic-unit-introduced anion-responsive π-electronic molecules","Organic & Biomolecular Chemistry","2021","19","34","7369","7373","10.1039/D1OB01094H","","","0.8104","Synchrotron","","0.0552","0.0488","","","0.123","0.1302","","","","","","1.031","","","","has coordinates","268951","2021-09-06","12:33:29",""
"7200985","14.9","0.004","6.4724","0.0013","6.4724","0.0013","90","","90","","90","","624.2","0.2","293","2","293","2","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C6 H12 Ag2 Cl N3 O0 S2 -","- C6 H12 Ag2 Cl N3 S2 -","- C12 H24 Ag4 Cl2 N6 S4 -","2","0.5","","Liu, Xi; Huang, Kun-Lin; Liang, Guo-Ming; Wang, Ming-Sheng; Guo, Guo-Cong","Molecular design of luminescent halogeno-thiocyano-d10 metal complexes with in situ formation of the thiocyanate ligand","CrystEngComm","2009","11","8","1615","","10.1039/b902121c","","","0.71073","MoKα","","0.0253","0.0247","","","0.0664","0.0671","","","","","","1.001","","","","has coordinates","180340","2020-10-21","18:00:00",""
"7202687","12.0266","0.0005","10.2443","0.0004","4.9988","0.0002","90","","90","","90","","615.87","0.04","100","2","100","2","","","","","","","","5","P m n 21","P 2ac -2","31","1-(4-pyridyl)-2-(2,3,5,6-F4-4-I-phenyl)ethene","1-(4-pyridyl)-2-(2,3,5,6-F4-4-I-phenyl)ethene","","- C13 H6 F4 I N -","- C13 H6 F4 I N1.434 -","- C26 H12 F8 I2 N2.868 -","2","0.5","","Christer B. Aakeröy; Nate Schultheiss; John Desper; Curtis Moore","Attempted assembly of discrete coordination complexes into 1-D chains using halogen bonding or halogen?halogen interactions","CrystEngComm","2007","9","5","421","","10.1039/b700286f","","","0.71073","MoKα","","0.0505","0.038","","","0.0695","0.0737","","","","","","0.997","","","","has coordinates,has disorder","180357","2020-10-21","18:00:00",""
"7206425","51.63","0.004","4.7775","0.0003","4.129","0.0003","90","","90","","90","","1018.47","0.13","150","","150","","","","","","","","Synthesized by the authors. See text","4","P m n 21","P 2ac -2","31","","","","- C17 H33 N5 O4 -","- C17 H33 N5 O4 -","- C34 H66 N10 O8 -","2","0.5","","Duong, Adam; Maris, Thierry; Wuest, James D.","Engineering homologous molecular organization in 2D and 3D. Cocrystallization of aminoazines and alkanecarboxylic acids","CrystEngComm","2011","13","18","5571","","10.1039/c1ce05445g","","","1.54178","CuKα","","0.0831","0.0793","","","0.2398","0.2424","","","","","","1.002","","","","has coordinates","180395","2020-10-21","18:00:00",""
"7209486","10.584","","4.3694","","4.1935","","90","","90","","90","","193.931","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Ca (B4 O7)","","- B4 Ca O7 -","- B4 Ca O7 -","- B8 Ca2 O14 -","2","0.5","","Huppertz, H.","beta-(Ca B4 O7): a new polymorph synthesized under high-pressure/high-temperature conditions","Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-)","2003","58","","257","265","","","","","","","","","","","","","","","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7209503","10.656","","4.381","","4.1872","","90","","90","","90","","195.475","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Hg B4 O7","","- B4 Hg O7 -","- B4 Hg O7 -","- B8 Hg2 O14 -","2","0.5","","Huppertz, H.; Weil, M.; Emme, H.","High-Pressure Synthesis and Crystal Structure of the New Orthorhombic Polymorph beta-Hg B4 O7","Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-)","2005","60","","815","820","","","","","","","","","","","","","","","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7214711","16.2938","0.0004","16.3581","0.0003","16.329","0.0004","90","","90","","90","","4352.26","0.17","100","2","100","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C31 H106 N Na5 O55 P4 -","- C31 H105.98 N Na5 O55 P4 -","- C62 H211.96 N2 Na10 O110 P8 -","2","0.5","","Ling, Irene; Iyer, K. Swaminathan; Bond, Charles S.; Sobolev, Alexandre N.; Alias, Yatimah; Raston, Colin L.","Sodium ion association via bridging water molecules for different charged p-phosphonated calix[4]arene bilayers","CrystEngComm","2012","14","24","8541","","10.1039/c2ce26207j","","","0.71073","MoKα","","0.0875","0.0749","","","0.2006","0.2066","","","","","","1.005","","","","has coordinates,has disorder","180478","2020-10-21","18:00:00",""
"7215319","9.303","0.006","8.413","0.006","8.161","0.006","90","","90","","90","","638.7","0.8","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C4 H5 N3 O2 Zn -","- C4 H5 N3 O2 Zn -","- C16 H20 N12 O8 Zn4 -","4","1","","Yin, Pei-Xiu; Zhang, Jian; Qin, Ye-Yan; Cheng, Jian-Kai; Li, Zhao-Ji; Yao, Yuan-Gen","Role of molar-ratio, temperature and solvent on the Zn/Cd 1,2,4-triazolate system with novel topological architectures","CrystEngComm","2011","13","10","3536","","10.1039/c0ce00762e","","","0.71073","MoKα","","0.03","0.0276","","","0.0628","0.0645","","","","","","1.031","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7216545","9.5289","0.0003","9.1191","0.0003","8.667","0.0002","90","","90","","90","","753.12","0.04","110","2","110","2","","","","","","","","4","P m n 21","P 2ac -2","31","melamine barbital addition compound","","","- C11 H18 N8 O3 -","- C11 H18 N8 O3 -","- C22 H36 N16 O6 -","2","0.5","","Gryl, M.; Seidler, T.; Stadnicka, K.; Matulková, I.; Němec, I.; Tesařová, N.; Němec, P.","The crystal structure and optical properties of a pharmaceutical co-crystal ‒ the case of the melamine‒barbital addition compound","CrystEngComm","2014","16","26","5765","","10.1039/c4ce00178h","","","0.71073","MoKα","","0.0887","0.0453","","","0.09","0.0986","","","","","","0.892","","","","has coordinates","180496","2020-10-21","18:00:00",""
"7222682","6.7311","","4.9308","","4.989","","90","","90","","90","","165.583","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Hg (Se O4)","","- Hg O4 Se -","- Hg O4 Se -","- Hg2 O8 Se2 -","2","0.5","","Weil, M.","Hydrothermal single crystal growth and crystal structures of the mercury(II) selenates(VI) Hg Se O4, Hg Se O4 * (Hg O) and Hg Se O4 * 2(Hg O)","Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-)","2002","57","","1043","1050","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7233118","7.6164","0.0006","6.5945","0.0006","6.3107","0.0005","90","","90","","90","","316.96","0.05","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Cu3 P S0.71 Se3.29 -","- Cu3 P S0.711 Se3.289 -","- Cu6 P2 S1.422 Se6.578 -","2","0.5","","Vorranutch Itthibenchapong; Robert S. Kokenyesi; Andrew J. Ritenour; Lev N. Zakharov; Shannon W. Boettcher; John F. Wagerd; Douglas A. Keszler","Earth-abundant Cu-based chalcogenide semiconductors as photovoltaic absorbers","Journal of Materials Chemistry C","2013","1","","657","652","10.1039/C2TC00106C","","","0.71073","MoKα","","0.0294","0.0283","","","0.066","0.0678","","","","","","1","","","","has coordinates","217028","2020-10-21","18:00:00",""
"7233119","7.5034","0.0005","6.4951","0.0005","6.2174","0.0004","90","","90","","90","","303.01","0.04","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Cu3 P S1.89 Se2.11 -","- Cu3 P S1.896 Se2.104 -","- Cu6 P2 S3.792 Se4.208 -","2","0.5","","Vorranutch Itthibenchapong; Robert S. Kokenyesi; Andrew J. Ritenour; Lev N. Zakharov; Shannon W. Boettcher; John F. Wagerd; Douglas A. Keszler","Earth-abundant Cu-based chalcogenide semiconductors as photovoltaic absorbers","Journal of Materials Chemistry C","2013","1","","657","652","10.1039/C2TC00106C","","","0.71073","MoKα","","0.0252","0.0242","","","0.0574","0.0582","","","","","","1.048","","","","has coordinates","217029","2020-10-21","18:00:00",""
"7233222","10.669","0.002","4.4434","0.0009","4.2996","0.0009","90","","90","","90","","203.83","0.07","153.15","","153.15","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- B3 Be La O7 -","- B3 Be La O7 -","- B6 Be2 La2 O14 -","2","0.5","","Xue Yan; Siyang Luo; Zheshuai Lin; Yinchao Yue; Xiaoyang Wang; Lijuan Liuab; Chuangtian Chenab","LaBeB3O7: a new phase-matchable nonlinear optical crystal exclusively containing the tetrahedral XO4 (X = B and Be) anionic groups","Journal of Materials Chemistry C","2013","1","","3616","3622","10.1039/C3TC30294F","","","0.71073","MoKα","","0.0292","0.0289","","","0.0645","0.0646","","","","","","1.096","","","","has coordinates","217174","2020-10-21","18:00:00",""
"7233480","5.228","0.003","9.351","0.005","4.734","0.003","90","","90","","90","","231.4","0.2","296","2","296","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- B Ba Cl F4 -","- B Ba Cl F4 -","- B2 Ba2 Cl2 F8 -","2","0.5","","Min Zhang; Shilie Pan; Zhihua Yang; Ying Wang; Xin Su; Yun Yang; Zhenjun Huang; Shujuan Han; Kenneth R. Poeppelmeier","BaClBF4: a new noncentrosymmetric pseudo-Aurivillius type material with transparency range from deep UV to middle IR and a high laser damage threshold","Journal of Materials Chemistry C","2013","1","","4740","4745","10.1039/C3TC30581C","","","0.71073","MoKα","","0.0184","0.0178","","","0.0423","0.0436","","","","","","1.213","","","","has coordinates","217740","2020-10-21","18:00:00",""
"7233612","13.1523","0.001","5.8211","0.0003","5.8211","0.0003","90","","90","","90","","445.67","0.05","293","","293","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Cl O8 P Pr4 -","- Cl O8 P Pr4 -","- Cl2 O16 P2 Pr8 -","2","0.5","","Hamdi Ben Yahia; Ute Ch. Rodewald; Claus Feldmann; Marcus Roming; Francois Weill; Rainer Pottgen","X-Ray diffraction and SAED characterisations of RE4O4[PO4]Cl (RE = La, Pr, and Nd) and photoluminescence properties of Eu3±doped La4O4[PO4]Cl","Journal of Materials Chemistry C","2014","2","","1131","1140","10.1039/C3TC31466A","","x-ray","0.71069","MoKα","","0.0268","0.0268","","","0.0605","0.0605","","","","1.03","1.03","1.03","","","","has coordinates","217920","2020-10-21","18:00:00",""
"7233864","16.131","0.003","6.4733","0.0011","6.5363","0.0011","90","","90","","90","","682.5","0.2","173","2","173","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Cl Cu H3 O3 Sr -","- Cl Cu H3 O3 Sr -","- Cl6 Cu6 H18 O18 Sr6 -","6","1.5","","Teng-Teng Zhu; Wei Sun; Ya-Xi Huang; Zhi-Mei Sun; Yuanming Pan; Leon Balents; Jin-Xiao Mi","Strong spin frustration from isolated triangular Cu(ii) trimers in SrCu(OH)3Cl with a novel cuprate layer","Journal of Materials Chemistry C","2014","2","","8170","8178","10.1039/C4TC01416B","","","0.71073","MoKα","","0.0299","0.029","","","0.0621","0.0625","","","","","","1.033","","","","has coordinates","218310","2020-10-21","18:00:00",""
"7234558","33.005","0.012","3.7442","0.0013","10.782","0.004","90","","90","","90","","1332.4","0.8","93","","93","","","","","","","","","4","P m n 21","P 2ac -2","31","","B4PyMFB","","- C38 H25 F N4 -","- C38 H25 F N4 -","- C76 H50 F2 N8 -","2","0.5","","Takahiro Kamata; Hisahiro Sasabe; Yuichirio Watanabe; Daisuke Yokoyama; Hiroshi Katagiri; Junji Kido","A series of fluorinated phenylpyridine-based electron-transporters for blue phosphorescent OLEDs","Journal of Materials Chemistry C","2016","4","","1104","1110","10.1039/C5TC03879K","","","0.71075","MoKα","","0.0373","0.0335","","","0.0915","0.1054","","","","","","1.107","","","","has coordinates","219291","2020-10-21","18:00:00",""
"7235038","6.896","0.006","6.191","0.005","11.341","0.009","90","","90","","90","","484.2","0.7","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- H12 Mg O10 P Rb -","- H12 Mg O10 P Rb -","- H24 Mg2 O20 P2 Rb2 -","2","0.5","","Yuqiao Zhou; Liling Cao; Chensheng Lin; Min Luo; Tao Yan; Ning Ye; Wendan Cheng","AMgPO4.6H2O (A = Rb, Cs): strong SHG responses originated from orderly PO4 groups","Journal of Materials Chemistry C","2016","4","","9219","9226","10.1039/C6TC03295H","","","0.71073","MoKα","","0.071","0.0501","","","0.0897","0.0937","","","","","","1.29","","","","has coordinates","227702","2020-10-21","18:00:00",""
"7237909","8.5385","0.0006","11.0894","0.0005","17.9031","0.0004","90","","90","","90","","1695.19","0.15","254.99","0.1","254.99","0.1","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C8 H20 Cl5 N2 Sb -","- C8 Cl5 N2 Sb -","- C32 Cl20 N8 Sb4 -","4","1","","Ksiądzyna, Martyna; Gągor, Anna; Piecha-Bisiorek, Anna; Ciżman, Agnieszka; Medycki, Wojciech; Jakubas, Ryszard","Exploring a hybrid ferroelectric with a 1-D perovskite-like structure: bis(pyrrolidinium) pentachloroantimonate(iii)","Journal of Materials Chemistry C","2019","7","33","10360","","10.1039/C9TC02849H","","x-ray","0.71073","MoKα","","0.0754","0.0649","","","0.1814","0.1974","","","","","","1.034","","","","has coordinates","238738","2020-10-21","18:00:00",""
"7239728","52.46","0.007","7.211","0.001","19.47","0.003","90","","90","","90","","7365.3","1.8","173","2","173","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C112 H106 Co5 N28 O28 -","- C112 H106 Co5 N28 O28 -","- C224 H212 Co10 N56 O56 -","2","0.5","","Wang, Jun; Chen, Ning-Ning; Zhang, Chen; Jia, Li-Yong; Fan, Liming","Functional group induced structural diversities and photocatalytic, magnetic and luminescence sensing properties of four cobalt(ii) coordination polymers based on 1,3,5-tris(2-methylimidazol-1-yl)benzene","CrystEngComm","2020","22","4","811","820","10.1039/C9CE01474H","","","0.71073","MoKα","","0.0565","0.0352","","","0.07","0.072","","","","","","1.099","","","","has coordinates","257453","2020-10-21","18:00:00",""
"7241190","17.6198","0.0004","11.9264","0.0003","14.1457","0.0004","90","","90","","90","","2972.59","0.13","293","2","293","","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C23 H18 O17 Zn3 -","- C23 H18 O17 Zn3 -","- C46 H36 O34 Zn6 -","2","0.5","","Chen, Junling; Li, Bo; Shi, Zhen-Zhen; He, Cheng; Duan, Chunying; Zhang, Tiexin; Wang, Liya","Crystal engineering of coordination-polymer-based iodine absorbents using π-electron-rich polycarboxylate aryl ether ligand","CrystEngComm","2020","","","","","10.1039/D0CE01004A","","x-ray","0.71073","MoKα","","0.0528","0.0381","","","0.087","0.0928","","","","","","1.001","","","","has coordinates,has disorder","256210","2020-10-21","18:00:00",""
"7241870","12.8182","0.0002","8.2926","0.0002","11.3803","0.0002","90","","90","","90","","1209.68","0.04","100","2","100","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- H10 Ni O15 S1.38 Se0.62 U -","- H10 Ni O15 S1.379 Se0.621 U -","- H40 Ni4 O60 S5.516 Se2.484 U4 -","4","1","","Kornyakov, Ilya V.; Tyumentseva, Olga S.; Krivovichev, Sergey V.; Tananaev, Ivan G.; Gurzhiy, Vladislav V.","Crystal chemistry of the M2+[(UO2)(T6+O4)2(H2O)](H2O)4 (M2+ = Mg, Mn, Fe, Co, Ni and Zn; T6+ = S, Se) compounds: the interplay between chemical composition, pH and structural architecture","CrystEngComm","2021","23","5","1140","1148","10.1039/D0CE01587C","","x-ray","0.71073","MoKα","","0.0208","0.018","","","0.0414","0.0437","","","","","","1.057","","","","has coordinates,has disorder","262567","2021-03-05","01:45:11",""
"7241874","12.7506","0.0001","8.3095","0.0001","11.2929","0.0001","90","","90","","90","","1196.5","0.02","296","2","296","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- H10 Ni O15 S2 U -","- H10 Ni O15 S2 U -","- H40 Ni4 O60 S8 U4 -","4","1","","Kornyakov, Ilya V.; Tyumentseva, Olga S.; Krivovichev, Sergey V.; Tananaev, Ivan G.; Gurzhiy, Vladislav V.","Crystal chemistry of the M2+[(UO2)(T6+O4)2(H2O)](H2O)4 (M2+ = Mg, Mn, Fe, Co, Ni and Zn; T6+ = S, Se) compounds: the interplay between chemical composition, pH and structural architecture","CrystEngComm","2021","23","5","1140","1148","10.1039/D0CE01587C","","x-ray","0.71073","MoKα","","0.0282","0.0277","","","0.0752","0.0758","","","","","","1.128","","","","has coordinates,has disorder","262567","2021-03-05","01:45:12",""
"7241875","12.8291","0.0009","8.2825","0.0005","11.3826","0.0006","90","","90","","90","","1209.48","0.13","100","2","100","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- H10 Ni O15 S1.2 Se0.8 U -","- H10 Ni O15 S1.198 Se0.802 U -","- H40 Ni4 O60 S4.792 Se3.208 U4 -","4","1","","Kornyakov, Ilya V.; Tyumentseva, Olga S.; Krivovichev, Sergey V.; Tananaev, Ivan G.; Gurzhiy, Vladislav V.","Crystal chemistry of the M2+[(UO2)(T6+O4)2(H2O)](H2O)4 (M2+ = Mg, Mn, Fe, Co, Ni and Zn; T6+ = S, Se) compounds: the interplay between chemical composition, pH and structural architecture","CrystEngComm","2021","23","5","1140","1148","10.1039/D0CE01587C","","x-ray","0.71073","MoKα","","0.0443","0.0303","","","0.0609","0.0663","","","","","","1.043","","","","has coordinates,has disorder","262567","2021-03-05","01:45:12",""
"7241879","12.7808","0.0003","8.2806","0.0002","11.3074","0.0003","90","","90","","90","","1196.69","0.05","100","2","100","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- H10 Ni O15 S1.85 Se0.15 U -","- H10 Ni O15 S1.852 Se0.148 U -","- H40 Ni4 O60 S7.408 Se0.592 U4 -","4","1","","Kornyakov, Ilya V.; Tyumentseva, Olga S.; Krivovichev, Sergey V.; Tananaev, Ivan G.; Gurzhiy, Vladislav V.","Crystal chemistry of the M2+[(UO2)(T6+O4)2(H2O)](H2O)4 (M2+ = Mg, Mn, Fe, Co, Ni and Zn; T6+ = S, Se) compounds: the interplay between chemical composition, pH and structural architecture","CrystEngComm","2021","23","5","1140","1148","10.1039/D0CE01587C","","x-ray","0.71073","MoKα","","0.0263","0.024","","","0.0631","0.0645","","","","","","1.044","","","","has coordinates,has disorder","262567","2021-03-05","01:45:12",""
"7241881","12.916","0.0003","8.296","0.0002","11.2937","0.0003","90","","90","","90","","1210.13","0.05","296","2","296","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- Co H10 O15 S2 U -","- Co H10 O15 S2 U -","- Co4 H40 O60 S8 U4 -","4","1","","Kornyakov, Ilya V.; Tyumentseva, Olga S.; Krivovichev, Sergey V.; Tananaev, Ivan G.; Gurzhiy, Vladislav V.","Crystal chemistry of the M2+[(UO2)(T6+O4)2(H2O)](H2O)4 (M2+ = Mg, Mn, Fe, Co, Ni and Zn; T6+ = S, Se) compounds: the interplay between chemical composition, pH and structural architecture","CrystEngComm","2021","23","5","1140","1148","10.1039/D0CE01587C","","x-ray","0.71073","MoKα","","0.0269","0.0212","","","0.0457","0.0479","","","","","","1.045","","","","has coordinates,has disorder","262567","2021-03-05","01:45:12",""
"7241882","12.783","0.0004","8.2863","0.0003","11.3033","0.0005","90","","90","","90","","1197.29","0.08","100","2","100","2","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- H10 Ni O15 S1.64 Se0.35 U -","- H10 Ni O15 S1.644 Se0.356 U -","- H40 Ni4 O60 S6.576 Se1.424 U4 -","4","1","","Kornyakov, Ilya V.; Tyumentseva, Olga S.; Krivovichev, Sergey V.; Tananaev, Ivan G.; Gurzhiy, Vladislav V.","Crystal chemistry of the M2+[(UO2)(T6+O4)2(H2O)](H2O)4 (M2+ = Mg, Mn, Fe, Co, Ni and Zn; T6+ = S, Se) compounds: the interplay between chemical composition, pH and structural architecture","CrystEngComm","2021","23","5","1140","1148","10.1039/D0CE01587C","","x-ray","0.71073","MoKα","","0.0165","0.0159","","","0.0419","0.0422","","","","","","1.119","","","","has coordinates,has disorder","262567","2021-03-05","01:45:12",""
"7241883","12.8695","0.0003","8.28206","0.00015","11.292","0.0002","90","","90","","90","","1203.57","0.04","296","2","296","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- H10 O15 S2 U Zn -","- H10 O15 S2 U Zn -","- H40 O60 S8 U4 Zn4 -","4","1","","Kornyakov, Ilya V.; Tyumentseva, Olga S.; Krivovichev, Sergey V.; Tananaev, Ivan G.; Gurzhiy, Vladislav V.","Crystal chemistry of the M2+[(UO2)(T6+O4)2(H2O)](H2O)4 (M2+ = Mg, Mn, Fe, Co, Ni and Zn; T6+ = S, Se) compounds: the interplay between chemical composition, pH and structural architecture","CrystEngComm","2021","23","5","1140","1148","10.1039/D0CE01587C","","x-ray","0.71073","MoKα","","0.0229","0.0205","","","0.0483","0.0498","","","","","","1.028","","","","has coordinates,has disorder","262567","2021-03-05","01:45:12",""
"7247218","20.0136","0.0006","8.2017","0.0003","9.831","0.0003","90","","90","","90","","1613.71","0.09","294","2","294","2","","","","","","","","5","P m n 21","P 2ac -2","31","malonamide-DMSO solvate","N1,N3-bis (5-methylisoxazol-3-yl)malonamide","","- C13 H18 N4 O5 S -","- C13 H18 N4 O5 S -","- C52 H72 N16 O20 S4 -","4","1","","Pagliari, Anderson B.; Rosa, Jéssica M. L.; de Lima, Priscila S. V.; Zimmer, Geórgia C.; da Silva, Maria E. C.; de Oliveira, Érica G.; Bonacorso, Helio G.; Zanatta, Nilo; Martins, Marcos A. P.","Polymorphism in N-(5-methylisoxazol-3-yl)malonamide: understanding the supramolecular structure and the crystallization mechanism","CrystEngComm","2023","25","36","5118","5132","10.1039/D3CE00643C","","","1.54178","CuKα","","0.0366","0.0347","","","0.0965","0.0985","","","","","","1.067","","","","has coordinates","286736","2023-10-06","00:05:14",""
"7706792","7.718","0.007","6.562","0.006","6.318","0.006","90","","90","","90","","320","0.5","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- Ag1.5 Cu1.5 P S4 -","- Ag1.5 Cu1.5 P S4 -","- Ag3 Cu3 P2 S8 -","2","0.5","","Yang, Ya; Zhang, Bingbing; Wu, Xiaowen; Wu, Kui","A series of M<sub>3</sub>PS<sub>4</sub> (M = Ag, Cu and Ag/Cu) thiophosphates with diamond-like structures exhibiting large second harmonic generation responses and moderate ion conductivities.","Dalton transactions (Cambridge, England : 2003)","2021","50","12","4129","4132","10.1039/d1dt00366f","","","0.71073","MoKα","","0.0411","0.0375","","","0.0729","0.0744","","","","","","1.1","","","","has coordinates","263789","2021-04-05","14:58:39",""
"7706793","7.6383","0.0013","6.8528","0.0011","6.4976","0.0011","90","","90","","90","","340.11","0.1","293","2","293","2","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ag3 P S4 -","- Ag3 P S4 -","- Ag6 P2 S8 -","2","0.5","","Yang, Ya; Zhang, Bingbing; Wu, Xiaowen; Wu, Kui","A series of M<sub>3</sub>PS<sub>4</sub> (M = Ag, Cu and Ag/Cu) thiophosphates with diamond-like structures exhibiting large second harmonic generation responses and moderate ion conductivities.","Dalton transactions (Cambridge, England : 2003)","2021","50","12","4129","4132","10.1039/d1dt00366f","","","0.71073","MoKα","","0.0298","0.026","","","0.043","0.0441","","","","","","1.099","","","","has coordinates","263789","2021-04-05","14:58:39",""
"7706794","7.2789","0.0016","6.3341","0.0014","6.0828","0.0014","90","","90","","90","","280.45","0.11","293","2","293","2","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Cu3 P S4 -","- Cu3 P S4 -","- Cu6 P2 S8 -","2","0.5","","Yang, Ya; Zhang, Bingbing; Wu, Xiaowen; Wu, Kui","A series of M<sub>3</sub>PS<sub>4</sub> (M = Ag, Cu and Ag/Cu) thiophosphates with diamond-like structures exhibiting large second harmonic generation responses and moderate ion conductivities.","Dalton transactions (Cambridge, England : 2003)","2021","50","12","4129","4132","10.1039/d1dt00366f","","","0.71073","MoKα","","0.0147","0.0144","","","0.0347","0.0349","","","","","","0.954","","","","has coordinates","263789","2021-04-05","14:58:39",""
"7707104","5.455","0.006","2.836","0.012","5.662","0.008","90","","90","","90","","87.6","0.4","293","2","293","","","","52900000","","","","","2","P m n 21","P 2ac -2","31","","sodium pentazolate","","- N5 Na -","- N5 Na -","- N10 Na2 -","2","0.5","","Bykov, Maxim; Bykova, Elena; Chariton, Stella; Prakapenka, Vitali B.; Batyrev, Iskander G.; Mahmood, Mohammad F.; Goncharov, Alexander F.","Stabilization of pentazolate anions in the high-pressure compounds Na<sub>2</sub>N<sub>5</sub> and NaN<sub>5</sub> and in the sodium pentazolate framework NaN<sub>5</sub>·N<sub>2</sub>.","Dalton transactions (Cambridge, England : 2003)","2021","50","21","7229","7237","10.1039/d1dt00722j","","x-ray","0.29521","synchrotron","","0.0583","0.0528","","","0.1465","0.1477","","","","","","1.235","","","","has coordinates","266100","2021-06-05","19:00:15",""
"7709490","22.0234","0.001","15.8771","0.0005","28.8999","0.0006","90","","90","","90","","10105.4","0.6","172.99","0.1","172.99","0.1","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C124 H102 N20 O70 Ti19 -","- C124 H102 N20 O70 Ti19 -","- C248 H204 N40 O140 Ti38 -","2","0.5","","Gao, Chang; Liu, Caiyun; Said, Amir; Niu, Huihui; Wang, Dexin; Wang, Guo; Tung, Chen-Ho; Wang, Yifeng","Syntheses, structures and ligand binding modes of titanium-oxide complexes of 2-picolinate","Dalton Transactions","2022","","","","","10.1039/D1DT04170C","","x-ray","1.54184","CuKα","","0.0965","0.0704","","","0.1918","0.2147","","","","","","1.038","","","","has coordinates,has disorder","272980","2022-02-15","23:53:37",""
"7710538","14.875","0.0008","7.1776","0.0005","11.9265","0.0006","90","","90","","90","","1273.35","0.13","150","","150","","","","","","","","","6","P m n 21","P 2ac -2","31","","","","- C18 H31 Ga I3 O P -","- C18 H31 Ga I3 O P -","- C36 H62 Ga2 I6 O2 P2 -","2","0.5","","Dankert, Fabian; Fischer, Malte; Hering-Junghans, Christian","Modulating the reactivity of phosphanylidenephosphoranes towards water with Lewis acids","Dalton Transactions","2022","","","","","10.1039/D2DT01575G","","x-ray","0.71073","MoKα","","0.0177","0.0175","","","0.0445","0.0446","","","","","","1.13","","","","has coordinates,has disorder","276205","2022-06-23","23:04:02",""
"7712599","12.3437","0.0006","9.1086","0.0004","12.9438","0.0006","90","","90","","90","","1455.32","0.12","150","2","150","","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- B6.5 Co0.5 H3 K3.5 O14 -","- B6.5 Co0.5 H3 K3.5 O14 -","- B26 Co2 H12 K14 O56 -","4","1","","Deng, Yan-Ling; Chen, An-Na; Li, Wei; Xin, Shu-Sheng; Pan, Chun-Yang","Exploration of the oxygen reduction reaction activity of four transition metal borates: synthesis, structure and characterization.","Dalton transactions (Cambridge, England : 2003)","2023","","","","","10.1039/d3dt00196b","","","0.71073","MoKα","","0.0679","0.0591","","","0.1591","0.1667","","","","","","1.074","","","","has coordinates,has disorder","281852","2023-03-13","23:59:09",""
"7716360","12.387","0.003","7.441","0.0015","7.002","0.0014","90","","90","","90","","645.4","0.2","100","2","100","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- H8 N3 O14 U3 -","- H8 N3 O14 U3 -","- H16 N6 O28 U6 -","2","0.5","","Zhang, Yingjie; Ablott, Timothy A.; Nicholas, Maria K.; Karatchevtseva, Inna; Plášil, Jakub","Capturing ammonium nitrate in a synthetic uranium oxide hydrate phase: revealing the role of ammonium ions and anion inclusions.","Dalton transactions (Cambridge, England : 2003)","2024","53","26","11112","11119","10.1039/d4dt01372g","","","0.71079","silicondoublecrystalmonochromatedsynchrotron","","0.0348","0.0346","","","0.0869","0.0873","","","","","","1.024","","","","has coordinates","293040","2024-07-05","16:11:21",""
"8100168","13.733","0.003","6.102","0.0012","7.252","0.0015","90","","90","","90","","607.7","0.2","293","2","293","2","","","","","","","","5","P m n 21","P 2ac -2","31","","","","- C9 H11 Cl Cu N6 -","- C9 H11 Cl Cu N6 -","- C18 H22 Cl2 Cu2 N12 -","2","0.5","","Lin, Jian-Li; Zheng, Yue-Qing","Crystal structure of catena-chlorobis(imidazole)(μ-imidazolato- N,N')copper(II), [Cu(Cl)(C~3~H~4~N~2~)~2~(C~3~H~3~N~2~)]","Zeitschrift für Kristallographie - New Crystal Structures","2004","219","4","431","432","","","","","","","","","","","","","","","","","","","","","","has coordinates","176466","2020-10-21","18:00:00",""
"8100650","3.7769","0.0003","9.2225","0.0008","10.4129","0.0008","90","","90","","90","","362.71","0.05","293","2","293","2","","","","","","","","3","P m n 21","P 2ac -2","31","","","","- Ce2 Ni7 P4 -","- Ce2 Ni7 P4 -","- Ce4 Ni14 P8 -","2","0.5","","Budnyk, Sergii; Prots, Yurii; Kuz'ma, Yurii; Grin, Yuri","Refinement of the crystal structure of dicerium heptanickel tetraphosphide, Ce~2~Ni~7~P~4~","Zeitschrift für Kristallographie - New Crystal Structures","2002","217","2","159","160","","","","","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"8101567","23.7325","0.0005","7.9631","0.0003","12.3151","0.0009","90","","90","","90","","2327.4","0.2","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","","","- C44 H58 O10 P2 -","- C44.006 H58.014 O10.003 P2 -","- C88.012 H116.028 O20.006 P4 -","2","0.5","","Reck, Guenter; Schneider, Matthias; Gloede, Joerg; Vollhardt, Dieter","Crystal structure of 11,23-bis(diisopropylphosphono)-25,26,27,28- tetramethoxycalix[4]arene, C~44~H~58~O~10~P~2~","Zeitschrift für Kristallographie - New Crystal Structures","1999","214","4","501","502","","","","","","","","0.0781","","","0.2375","","","","","","","","","","","has coordinates,has disorder","130149","2020-10-21","18:00:00",""
"8102913","6.916","0.0003","6.1032","0.0003","11.1679","0.0006","90","","90","","90","","471.39","0.04","293","2","293","2","","","","","","","","4","P m n 21","P 2ac -2","31","","hexaaquanickel(II) hydrogenphosphate monohydrate","","- H7.5 Ni0.5 O5.5 P0.5 -","- H7.5 Ni0.5 O5.5 P0.5 -","- H30 Ni2 O22 P2 -","4","1","","X.-W. Wang; P. Wang; Y.-Q. Zheng","Crystal structure of hexaaquanickel(II) hydrogenphosphate monohydrate, [Ni(H~2~O)~6~][HPO~4~] · H~2~O","Zeitschrift für Kristallographie - New Crystal Structures","2005","220","3","321","322","","","","0.71073","MoKα","","0.018","0.0178","","","0.0471","0.0472","","","","","","1.1","","","","has coordinates","176466","2020-10-21","18:00:00",""
"8104004","11.048","","8.367","","7.402","","90","","90","","90","","684.231","","","","","","","","","","","","","1","P m n 21","P 2ac -2","31","","K N O3","","- K -","- K -","- K10 -","10","2.5","","Davis, B.L.; Adams, L.H.","Reexamination of K N O3 IV and transition rate of K N O3 II - K N O3 IV","Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977)","1962","117","","399","410","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8104123","7.2817","","6.3387","","6.0746","","90","","90","","90","","280.382","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","Cu3 (P S4)","","- Cu3 P S4 -","- Cu3 P S4 -","- Cu6 P2 S8 -","2","0.5","","Pfitzner, A.; Reiser, S.","Refinement of the crystal structures of Cu3 P S4 and Cu3 Sb S4 and a comment on normal tetrahedral structures","Zeitschrift fuer Kristallographie (149,1979-)","2002","217","","51","54","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"8107693","10.5451","0.0003","7.1169","0.0002","13.7034","0.0004","90","","90","","90","","1028.42","0.05","293","","293","","","","","","","","","7","P m n 21","P 2ac -2","31","","","","- C6 H18 Br6 In Na O2 S2 -","- C6 H18 Br6 In Na O2 S2 -","- C12 H36 Br12 In2 Na2 O4 S4 -","2","0.5","","Jin, Shifeng; Lu, Jiali","The crystal structure of bis(trimethylsulfoxonium) catena-poly[µ2-hexabromido-indium(III)sodium(I)] C6H18O2S2NaInBr6","Zeitschrift für Kristallographie - New Crystal Structures","2023","238","6","1171","1173","10.1515/ncrs-2023-0377","","x-ray","0.71073","MoKα","","0.0363","0.0354","","","0.0918","0.0923","","","","","","1.058","","","","has coordinates,has disorder","287831","2023-11-28","09:35:43",""
"9004650","7.242","","9.319","","6.192","","90","","90","","90","","417.887","","","","","","","","","","","","Temple Mountain, Emery county, Utah, USA","4","P m n 21","P 2ac -2","31","","","Orthominasragrite","- H10 O10 S V -","- H10 O10 S V -","- H20 O20 S2 V2 -","2","0.5","","Hawthorne, F. C.; Schindler, M.; Grice, J. D.; Haynes, P.","Orthominasragrite, VO(SO4)(H2O)5, a new mineral species from Temple Mountain, Emery county, Utah, U.S.A.","The Canadian Mineralogist","2001","39","","1325","1331","10.2113/gscanmin.39.5.1325","","","","","","","","","","","","","","","","","","","","","has coordinates","294030","2024-08-07","12:35:44",""
"9007517","7.407","","6.436","","6.154","","90","","90","","90","","293.37","","","","","","","","","","","","Butte, Montana, USA","3","P m n 21","P 2ac -2","31","","","Enargite","- As Cu3 S4 -","- As Cu3 S4 -","- As2 Cu6 S8 -","2","0.5","","Adiwidjaja, G.; Lohn, J.","Strukturverfeinerung von enargit, Cu3AsS4","Acta Crystallographica, Section B","1970","26","","1878","1879","10.1107/S0567740870005034","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9007573","7.054","","6.205","","11.368","","90","","90","","90","","497.578","","","","","","","","","","","","Synthetic","5","P m n 21","P 2ac -2","31","","","Arsenstruvite","- As H16 Mg N O10 -","- As H16 Mg N O10 -","- As2 H32 Mg2 N2 O20 -","2","0.5","","Ferraris, G.; Franchini-Angela M","Hydrogen bonding in the crystalline state. Refinement of the crystal structure of MgNH4AsO4*6(H2O), arsenstruvite","Acta Crystallographica, Section B","1973","29","","859","863","10.1107/S0567740873003456","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9007575","20.089","","7.146","","6.56","","90","","90","","90","","941.727","","","","","","","","","","","","","6","P m n 21","P 2ac -2","31","","","Caledonite","- C H6 Cu2 O21 Pb5 S3 -","- C H6 Cu2 O21 Pb5 S3 -","- C2 H12 Cu4 O42 Pb10 S6 -","2","0.5","","Giacovazzo, C.; Menchetti, S.; Scordari, F.","The crystal structure of caledonite, Cu2Pb5(SO4)3CO3(OH)6","Acta Crystallographica, Section B","1973","29","9","1986","1990","10.1107/S056774087300590X","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9007674","6.955","","6.142","","11.218","","90","","90","","90","","479.206","","","","","","","","","","","","","5","P m n 21","P 2ac -2","31","","","Struvite","- H16 Mg N O10 P -","- H16 Mg N O10 P -","- H32 Mg2 N2 O20 P2 -","2","0.5","","Ferraris, G.; Fuess, H.; Joswig, W.","Neutron diffraction study of MgNH4PO4*6H2O (struvite) and survey of water molecules donating short hydrogen bonds","Acta Crystallographica, Section B","1986","42","3","253","258","10.1107/S0108768186098269","","","","","","","","","","","","","","","","","","","","","has coordinates","287555","2023-11-12","10:38:27",""
"9008365","10.108","","9.766","","10.171","","90","","90","","90","","1004.03","","","","","","","","","","","","County Antrim, Northern Ireland","7","P m n 21","P 2ac -2","31","","","Gobbinsite","- Al3 Ca0.3 H12 K1.125 Na1.3 O21.325 Si5 -","- Al3 Ca0.3 H10.65 K1.125 Na1.3 O21.325 Si5 -","- Al6 Ca0.6 H21.3 K2.25 Na2.6 O42.65 Si10 -","2","0.5","","McCusker, L. B.; Baerlocher, C.","Rietveld refinement of the crystal structure of the new zeolite mineral gobbinsite Locality: County Antrim, Northern Ireland","Zeitschrift fur Kristallographie","1985","171","","281","289","","","","","","","","","","","","","","","","","","","","","","has coordinates","283866","2023-05-18","12:54:10",""
"9009429","11.65","","4.922","","4.674","","90","","90","","90","","268.013","","","","","","","","","","","","Khibina alkaline massif, Kola Peninsula, Russia","4","P m n 21","P 2ac -2","31","","","Clinobarylite","- Ba Be2 O7 Si2 -","- Ba Be2 O7 Si2 -","- Ba2 Be4 O14 Si4 -","2","0.5","","Krivovichev, S. V.; Yakovenchuk, V. N.; Armbruster, T.; Mikhailova, Y.; Pakhomovsky, Y. A.","Clinobarylite, BaBe2Si2O7: Structure refinement, and revision of symmetry and physical properties Locality: Khibina alkaline massif, Kola Peninsula, Russia","Neues Jahrbuch fur Mineralogie, Monatshefte","2004","2004","","373","384","","","","","","","","","","","","","","","","","","","","","","has coordinates","291735","2024-05-06","08:06:31",""
"9009490","10.1027","","9.8016","","10.1682","","90","","90","","90","","1006.88","","","","","","","","","","","","Magheramorne quarry, Northern Ireland","6","P m n 21","P 2ac -2","31","","","Gobbinsite","- Al2.8 Ca0.47 H12 Na2 O22 Si5.2 -","- Al2.8 Ca0.47 H16.18 Na2 O24.09 Si5.2 -","- Al5.6 Ca0.94 H32.36 Na4 O48.18 Si10.4 -","2","0.5","","Artioli, G.; Foy, H.","Gobbinsite from Magheramorne quarry, Northern Ireland","Mineralogical Magazine","1994","58","","615","620","10.1180/minmag.1994.058.393.10","","","","","","","","","","","","","","","","","","","","","has coordinates","283912","2023-05-21","08:41:26",""
"9010013","7.4865","","7.4379","","7.4963","","90","","90","","90","","417.423","","","","","","","","","","","","","3","P m n 21","P 2ac -2","31","","","Sohngeite","- Ga H3 O3 -","- Ga H3 O3 -","- Ga8 H24 O24 -","8","2","","Scott, J. D.","Crystal structure of a new mineral, sohngeite","American Mineralogist","1971","56","","355","355","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9010847","6.892","","6.166","","11.139","","90","","90","","90","","473.364","","","","","","","","","","","","Lengenbach, Switzerland","5","P m n 21","P 2ac -2","31","","","Struvite-K","- H12 K Mg O10 P -","- H12 K Mg O10 P -","- H24 K2 Mg2 O20 P2 -","2","0.5","","Graeser, S.; Postl, W.; Bojar, H. P.; Berlepsch, P.; Armbruster, T.; Raber, T.; Ettinger, K.; Walter, F.","Struvite-(K), KMgPO4*6H2O, the potassium equivalent of struvite - a new mineral Locality: Lengenbach, Switzerland","European Journal of Mineralogy","2008","20","","629","633","10.1127/0935-1221/2008/0020-1810","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:45",""
"9011134","7.697","","6.661","","6.381","","90","","90","","90","","327.152","","","","","","","","","","","","Synthetic","3","P m n 21","P 2ac -2","31","","","","- Cu3 P Se4 -","- Cu3 P Se4 -","- Cu6 P2 Se8 -","2","0.5","","Garin, J.; Parthe, E.","The crystal structure of Cu3PSe4 and other ternary normal tetrahedral structure compounds with composition 1_356_4","Acta Crystallographica, Section B","1972","28","","3672","3674","10.1107/S0567740872008568","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9011199","6.873","","6.16","","11.087","","90","","90","","90","","469.398","","","","","","","","","","","","Synthetic","5","P m n 21","P 2ac -2","31","","","Struvite-K","- H12 K Mg O10 P -","- H12 K Mg O10 P -","- H24 K2 Mg2 O20 P2 -","2","0.5","","Mathew, M.; Schroeder, L. W.","Crystal structure of a struvite analogue, MgKPO4*6H2O","Acta Crystallographica, Section B","1979","35","","11","13","10.1107/S0567740879002429","","","","","","","","","","","","","","","","","","","","","has coordinates","291792","2024-05-09","08:53:47",""
"9012219","11.544","","4.383","","3.574","","90","","90","","90","","180.835","","","","","","","","","","","","Synthetic","3","P m n 21","P 2ac -2","31","","","Shcherbinaite","- Mg0.01 O5 V2 -","- Mg0.01 O5 V2 -","- Mg0.02 O10 V4 -","2","0.5","","Shklover, V.; Haibach, T.; Ried, F.; Nesper, R.; Novak, P.","Crystal structure of the product of Mg2+ insertion into V2O5 single crystals Sample: I","Journal of Solid State Chemistry","1996","123","","317","323","10.1006/jssc.1996.0186","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""
"9012220","11.544","","4.383","","3.571","","90","","90","","90","","180.683","","","","","","","","","","","","Synthetic","2","P m n 21","P 2ac -2","31","","","Shcherbinaite","- O5 V2 -","- O5 V2 -","- O10 V4 -","2","0.5","","Shklover, V.; Haibach, T.; Ried, F.; Nesper, R.; Novak, P.","Crystal structure of the product of Mg2+ insertion into V2O5 single crystals Sample: IIa","Journal of Solid State Chemistry","1996","123","","317","323","10.1006/jssc.1996.0186","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""
"9012500","6.115","","5.2394","","4.8554","","90","","90","","90","","155.562","","","","","","","","","","","","Synthetic","3","P m n 21","P 2ac -2","31","","","Lithiophosphate","- Li3 O4 P -","- Li3 O4 P -","- Li6 O8 P2 -","2","0.5","","Keffer, C.; Mighell, A. D.; Mauer, F.; Swanson, H.; Block, S.","The crystal structure of twinned low-temperature lithium phosphate Note: dimorphic with lithiophosphate","Inorganic Chemistry","1967","6","","119","125","10.1021/ic50047a027","","","","","","","","","","","","","","","","","","","","","has coordinates","282068","2023-03-26","10:30:05",""
"9012524","5.7173","","8.8312","","4.8774","","90","","90","","90","","246.263","","","","1.6","","","","","","","","","5","P m n 21","P 2ac -2","31","","","Niahite (deuterated)","- D6 Mn N O5 P -","- D6 Mn N O5 P -","- D12 Mn2 N2 O10 P2 -","2","0.5","","Carling, S. G.; Day, P.; Visser, D.","Crystal and magnetic structures of layer transition metal phosphate hydrates Locality: synthetic Sample: T = 1.6 K Note: atomic positions from ICSD","Inorganic Chemistry","1995","34","","3917","3927","10.1021/ic00119a013","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""
"9012525","5.7142","","8.8255","","4.8762","","90","","90","","90","","245.91","","","","21.4","","","","","","","","","5","P m n 21","P 2ac -2","31","","","Niahite (deuterated)","- D6 Mn N O5 P -","- D6 Mn N O5 P -","- D12 Mn2 N2 O10 P2 -","2","0.5","","Carling, S. G.; Day, P.; Visser, D.","Crystal and magnetic structures of layer transition metal phosphate hydrates Locality: synthetic Sample: T = 21.4 K Note: atomic positions from ICSD","Inorganic Chemistry","1995","34","","3917","3927","10.1021/ic00119a013","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""
"9012526","5.7302","","8.8191","","4.9087","","90","","90","","90","","248.062","","","","295","","","","","","","","","5","P m n 21","P 2ac -2","31","","","Niahite (deuterated)","- D6 Mn N O5 P -","- D6 Mn N O5 P -","- D12 Mn2 N2 O10 P2 -","2","0.5","","Carling, S. G.; Day, P.; Visser, D.","Crystal and magnetic structures of layer transition metal phosphate hydrates Locality: synthetic Sample: T = 295 K Note: atomic positions from ICSD","Inorganic Chemistry","1995","34","","3917","3927","10.1021/ic00119a013","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:47",""
"9013793","20.085","","7.141","","6.563","","90","","90","","90","","941.311","","","","","","","","","","","","Leadhills, Lanarkshire, Scotland","6","P m n 21","P 2ac -2","31","","","Caledonite","- C H6 Cu2 O21 Pb5 S3 -","- C H6 Cu2 O21 Pb5 S3 -","- C2 H12 Cu4 O42 Pb10 S6 -","2","0.5","","Schofield, P. F.; Wilson, C. C.; Knight, K. S.; Kirk, C. A.","Proton location and hydrogen bonding in the hydrous lead copper sulfates linarite, PbCu(SO4)(OH)2, and caledonite, Pb5Cu2(SO4)3CO3(OH)6","The Canadian Mineralogist","2009","47","","649","662","10.3749/canmin.47.3.649-662","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:16",""
"9014090","7.426","","6.4521","","6.1631","","90","","90","","90","","295.294","","","","","","","","","","","","mines of Bailadores in Merida, Venezuela","3","P m n 21","P 2ac -2","31","","","Enargite","- As Cu3 S4 -","- As Cu3 S4 -","- As2 Cu6 S8 -","2","0.5","","Henao, J. A.; Diaz de Delgado, G.; Delgado, J. M.; Castrillo, F. J.; Odreman, O.","Single-crystal structure refinement of enargite [Cu3AsS4] Note z-coordinate of S1 changed from .4592 to match reported bond lengths","Materials Research Bulletin","1994","29","","1121","1127","10.1016/0025-5408(94)90181-3","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:17",""
"9014599","7.399","","6.428","","6.145","","90","","90","","90","","292.261","","","","","","","","","","","","Synthetic","3","P m n 21","P 2ac -2","31","","","Enargite","- As Cu3 S4 -","- As Cu3 S4 -","- As2 Cu6 S8 -","2","0.5","","Pfitzner, A.; Bernert, T.","The system Cu3AsS4 - Cu3SbS4 and investigations on normal tetrahedral structures Sample: Cu3AsS4","Zeitschrift fur Kristallographie","2004","219","","20","26","","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:18",""
"9015642","7.4127","","6.4404","","6.1577","","90","","90","","90","","293.973","","","","","","","","","","","","Bor, Serbia","3","P m n 21","P 2ac -2","31","","","Enargite","- As Cu3 S4 -","- As Cu3 S4 -","- As2 Cu6 S8 -","2","0.5","","Karanovic, L.; Cvetkovic, L.; Poleti, D.; Balic-Zunic T; Makovicky, E.","Crystal and absolute structure of enargite from Bor (Serbia)","Neues Jahrbuch fur Mineralogie, Monatshefte","2002","2002","","241","253","10.1127/0028-3649/2002/2002-0241","","","","","","","","","","","","","","","","","","","","","has coordinates","292002","2024-05-23","10:01:19",""
"9017225","3.0113","","14.259","","14.932","","90","","90","","90","","641.152","","","","","","","","","","","","Majuba Hill, Nevada, USA","4","P m n 21","P 2ac -2","31","","","Parnauite","- As Cu5 H8 O15 -","- As Cu5 H8 O15 -","- As2 Cu10 H16 O30 -","2","0.5","","Mills, S. J.; Kampf, A. R.; McDonald, A. M.; Bindi, L.; Christy, A. G.; Kolitsch, U.; Favreau, G.","The crystal structure of parnauite: a copper arsenate-sulphate with translational disorder of structural rods","European Journal of Mineralogy","2013","25","","693","704","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017226","3.0088","","14.212","","14.89","","90","","90","","90","","636.712","","","","","","","","","","","","Cap Garonne, Var, France","4","P m n 21","P 2ac -2","31","","","Parnauite","- As0.5 Cu2.5 H2.15 O6.575 -","- As0.5 Cu2.5 H2.15 O6.575 -","- As2 Cu10 H8.6 O26.3 -","4","1","","Mills, S. J.; Kampf, A. R.; McDonald, A. M.; Bindi, L.; Christy, A. G.; Kolitsch, U.; Favreau, G.","The crystal structure of parnauite: a copper arsenate-sulphate with translational disorder of structural rods","European Journal of Mineralogy","2013","25","","693","704","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017294","6.941","","6.137","","11.199","","90","","90","","90","","477.043","","","","","","","","","","","","Synthetic","5","P m n 21","P 2ac -2","31","","","Struvite","- H16 Mg N O10 P -","- H16 Mg N O10 P -","- H32 Mg2 N2 O20 P2 -","2","0.5","","Whitaker, A.; Jeffery, J. W.","The crystal structure of struvite, MgNH4PO4*6H2O","Acta Crystallographica, Section B","1970","26","","1429","1440","","","","","","","","","","","","","","","","","","","","","","has coordinates","283962","2023-05-23","09:03:56",""
"9017315","6.955","","6.142","","11.218","","90","","90","","90","","479.206","","","","","","","","","","","","Synthetic","5","P m n 21","P 2ac -2","31","","","Struvite","- H16 Mg N O10 P -","- H16 Mg N O10 P -","- H32 Mg2 N2 O20 P2 -","2","0.5","","Abbona, F.; Calleri, M.; Ivaldi, G.","Synthetic struvite MgNH4PO4*6H2O: Correct polarity and surface features of some complementary forms","Acta Crystallographica, Section B","1984","40","","223","227","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""
"9017721","6.807","","5.897","","20.653","","90","","90","","90","","829.03","","","","","","","","","","","","Lagoscuro mine, Italy","4","P m n 21","P 2ac -2","31","","","Isselite","- Cu6 H20 O19 S -","- Cu6 H20 O19 S -","- Cu12 H40 O38 S2 -","2","0.5","","Biagioni, C.; Belmonte, D.; Carbone, C.; Cabella, R.; Demitri, N.; Perchiazzi, N.; Kampf, A. R.; Bosi, F.","Isselite, Cu6(SO4)(OH)10(H2O)4*H2O, a new mineral species from Eastern Liguria, Italy","Mineralogical Magazine","2020","84","","653","661","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:53",""