# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-07T09:29:52+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 21 c n' 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
"1001389","7.23","0.005","12.608","0.009","9.199","0.007","90","","90","","90","","838.5","","","","","","","","","","","","","3","P 21 c n","P -2n 2a","33","","Rubidium tetrachlorozincate","","- Cl4 Rb2 Zn -","- Cl4 Rb2 Zn -","- Cl16 Rb8 Zn4 -","4","1","","Hedoux, A; Grebille, D; Jaud, J; Godefroy, G","Structural study of the incommensurate and lock-in phases of Rb~2~ Zn Cl~4~","Acta Crystallographica B (39,1983-)","1989","45","","370","378","","","","","","","0.041","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1100915","11.891","0.006","11.954","0.005","9.387","0.006","90","0","90","0","90","0","1334","1","","","","","","","","","","","","3","P 21 c n","","","","","","- C15 H22 O3 -","- C15 H22 O3 -","- C60 H88 O12 -","4","1","","Mario Nardelli","","","","","","","","","","","0.71069","","","","","","","","","","","","","","","","","","has coordinates","130149","2020-10-21","18:00:00",""
"1503259","6.3338","0.0002","12.6452","0.0005","19.4647","0.0009","90","","90","","90","","1558.97","0.11","150","","150","","","","","","","","","3","P 21 c n","P -2n 2a","33","","","","- C20 H16 O2 -","- C20 H16 O2 -","- C80 H64 O8 -","4","1","","Hopkinson, Matthew N.; Ross, Jonathan E.; Giuffredi, Guy T.; Gee, Antony D.; Gouverneur, Véronique","Gold-catalyzed cascade cyclization-oxidative alkynylation of allenoates.","Organic letters","2010","12","21","4904","4907","10.1021/ol102061k","","","0.71073","MoKα","","0.0383","0.0318","","0.0801","0.0767","0.0801","","","","","","0.9601","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511498","16.45","","8.81","","7.37","","90","","90","","90","","1068.09","","","","","","","","","","","","","4","P 21 c n","P -2n 2a","33","","Pr2 Sr3 (B O3)4","","- B4 O12 Pr2 Sr3 -","- B4 O12 Pr2 Sr3 -","- B16 O48 Pr8 Sr12 -","4","1","","Kuznetsov, V.G.; Moruga, L.G.; Palkina, K.K.","Crystal Structure of Pr2 Sr3 (B O3)4","Zhurnal Strukturnoi Khimii (Issue-No. from 1981)","1973","14","","1053","1057","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1529527","5.493","","5.496","","28.75","","90","","90","","90","","867.949","","","","","","","","","","","","","4","P 21 c n","P -2n 2a","33","","(Bi O)4 (Nb O4) Cl","","- Bi4 Cl Nb O8 -","- Bi4 Cl Nb O8 -","- Bi16 Cl4 Nb4 O32 -","4","1","","Ackerman, J.F.","The structures of Bi3 Pb W O8 Cl and Bi4 Nb O8 Cl and the evolution of the Bipox structure series","Journal of Solid State Chemistry","1986","62","","92","104","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1535819","5.566","","9.355","","20.569","","90","","90","","90","","1071.03","","","","","","","","","","","","","4","P 21 c n","P -2n 2a","33","","(Ca1.65 Sr0.35) (Si O4)","","- Ca1.65 O4 Si Sr0.35 -","- Ca1.65333 O4 Si Sr0.346667 -","- Ca19.84 O48 Si12 Sr4.16 -","12","3","","Udagawa, S.; Urabe, K.; Takada, K.; Yano, T.; Natsume, M.","Studies on the dusting of calcium silicate ( Ca2 Si O4 ). The crystal structure of alfa'(l)-Ca2 Si O4","Semento Hijutsu Nempo","1979","33","","35","38","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1540823","7.966","","11.571","","12.694","","90","","90","","90","","1170.06","","","","","","","","","","","","","5","P 21 c n","P -2n 2a","33","","K (Tb (H2 O)2) (N O3)4","","- H4 K N4 O14 Tb -","- H4 K N4 O14 Tb -","- H16 K4 N16 O56 Tb4 -","4","1","","Vigdorchik, A.G.; Malinovskii, Yu.A.; Dryuchko, A.G.","Synthesis and x-ray structural investigation of potassium terbium nitrate K (Tb (N O3)4 (H2 O)2)","Kristallografiya","1989","34","","1434","1437","","","","","","","","","","","","","","","","","","","","","","has coordinates","199676","2020-10-21","18:00:00",""
"1548484","6.613","0.005","25.081","0.019","30.74","0.02","90","","90","","90","","5099","6","293","2","93.15","","","","","","","","","7","P 21 c n","P -2n 2a","33","","","","- C49 H36 F6 Mn2 N4 O10 S2 -","- C49 H36 F6 Mn2 N4 O10 S2 -","- C196 H144 F24 Mn8 N16 O40 S8 -","4","1","","Ahmed Fetoh; Goulven Cosquer; Masakazu Morimoto; Masahiro Irie; Ola El-Gammal; Gaber Abu El-Reash; Brian K. Breedlove; Masahiro Yamashita","Photo-activation of Single Molecule Magnet Behavior in a Manganese-based Complex","Scientific Reports","2016","6","","23785","","10.1038/srep23785","","","0.710747","MoKα","","0.4995","0.3013","","","0.5092","0.6549","","","","","","1.188","","","","has coordinates","204354","2020-10-21","18:00:00",""
"1548485","6.5329","0.0008","26.757","0.004","30.62","0.004","90","","90","","90","","5352.4","1.2","93.15","","93.15","","","","","","","","","7","P 21 c n","P -2n 2a","33","","","","- C53 H52 F6 Mn2 N4 O12 S2 -","- C53 H52 F6 Mn2 N4 O12 S2 -","- C212 H208 F24 Mn8 N16 O48 S8 -","4","1","","Ahmed Fetoh; Goulven Cosquer; Masakazu Morimoto; Masahiro Irie; Ola El-Gammal; Gaber Abu El-Reash; Brian K. Breedlove; Masahiro Yamashita","Photo-activation of Single Molecule Magnet Behavior in a Manganese-based Complex","Scientific Reports","2016","6","","23785","","10.1038/srep23785","","","0.710747","MoKα","","0.1261","0.0745","","","0.0945","0.1158","","","","","","1.037","","","","has coordinates","204355","2020-10-21","18:00:00",""
"1556963","10.175","0.002","15.191","0.003","20.79","0.004","90","","90","","90","","3213.5","1.1","","","293","","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C27 H37 Cl2 Cu N7 O8 -","- C27 Cl2 Cu N7 O8 -","- C108 Cl8 Cu4 N28 O32 -","4","1","","Bu, Xian-He; Chen, Wei; Fang, Ya-Yin; Lu, Shou-Liang; Wang, Chang-Feng; Zhang, Ruo-Hua","Synthesis and Crystal Structure of the Copper(II) Complex of 1-Methyl-4,7,10-(2-pyridylmethyl)-1,4,7,10-tetraazacyclododecane (L), [CuL]2+","Acta Chemica Scandinavica","1998","52","","813","815","10.3891/acta.chem.scand.52-0813","","x-ray","0.71069","MoKα","","","0.072","","","0.074","","","","","","","","","","","has coordinates","246642","2020-10-21","18:00:00",""
"1562259","8.0661","0.0003","9.9778","0.0004","18.2647","0.0007","90","","90","","90","","1469.98","0.1","173","2","173","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C11 H17 La N2 O9 -","- C11 H17 La N2 O9 -","- C44 H68 La4 N8 O36 -","4","1","","Chen, Mao-Long; Shi, Yan-Ru; Yang, Yu-Chen; Zhou, Zhao-Hui","Acidic 1,3-propanediaminetetraacetato lanthanides with luminescent and catalytic ester hydrolysis properties","Journal of Solid State Chemistry","2014","219","","265","273","10.1016/j.jssc.2014.07.037","","","0.71073","MoKα","","0.0253","0.0231","","","0.0487","0.0496","","","","","","1.052","","","","has coordinates","264686","2021-04-29","08:21:00",""
"1562260","8.0126","0.0004","9.9537","0.0005","18.2413","0.0009","90","","90","","90","","1454.84","0.13","173","2","173.15","","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C11 H17 Ce N2 O9 -","- C11 H17 Ce N2 O9 -","- C44 H68 Ce4 N8 O36 -","4","1","","Chen, Mao-Long; Shi, Yan-Ru; Yang, Yu-Chen; Zhou, Zhao-Hui","Acidic 1,3-propanediaminetetraacetato lanthanides with luminescent and catalytic ester hydrolysis properties","Journal of Solid State Chemistry","2014","219","","265","273","10.1016/j.jssc.2014.07.037","","","0.71073","MOKα","","0.0404","0.0313","","","0.0525","0.056","","","","","","1.035","","","","has coordinates","264686","2021-04-29","08:21:00",""
"1562261","7.9823","0.0003","9.9452","0.0004","18.2128","0.0009","90","","90","","90","","1445.83","0.11","173","2","173.15","","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C11 H17 N2 O9 Pr -","- C11 H17 N2 O9 Pr -","- C44 H68 N8 O36 Pr4 -","4","1","","Chen, Mao-Long; Shi, Yan-Ru; Yang, Yu-Chen; Zhou, Zhao-Hui","Acidic 1,3-propanediaminetetraacetato lanthanides with luminescent and catalytic ester hydrolysis properties","Journal of Solid State Chemistry","2014","219","","265","273","10.1016/j.jssc.2014.07.037","","","0.71073","MOKα","","0.047","0.0349","","","0.0537","0.0586","","","","","","0.989","","","","has coordinates","264686","2021-04-29","08:21:00",""
"1562262","7.9419","0.0001","9.9173","0.0001","18.1495","0.0002","90","","90","","90","","1429.49","0.03","173","2","173.15","","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C11 H17 N2 Nd O9 -","- C11 H17 N2 Nd O9 -","- C44 H68 N8 Nd4 O36 -","4","1","","Chen, Mao-Long; Shi, Yan-Ru; Yang, Yu-Chen; Zhou, Zhao-Hui","Acidic 1,3-propanediaminetetraacetato lanthanides with luminescent and catalytic ester hydrolysis properties","Journal of Solid State Chemistry","2014","219","","265","273","10.1016/j.jssc.2014.07.037","","","0.71073","MOKα","","0.0232","0.0213","","","0.0449","0.0456","","","","","","1.09","","","","has coordinates","264686","2021-04-29","08:21:00",""
"2001183","7.2214","0.0005","8.0172","0.0007","26.288","0.002","90","","90","","90","","1522","0.2","293","","293","","","","","","","","","5","P 21 c n","P -2n 2a","33","alkynyl pyridinium p-toluenesulfonate salt","1-(3-butynyl)pyridinum p-toluenesulphonate","","- C16 H17 N O3 S -","- C16 H15.5 N O3 S -","- C64 H62 N4 O12 S4 -","4","1","MU1050","Ferguson, G.; Gallagher, J. F.; Maguire, A. R.; Spalding, T. R.; Peters, G.; Morris, J. R.","Structure of 1-(3-butynyl)pyridinium <i>p</i>-toluenesulfonate","Acta Crystallographica Section C","1993","49","12","2160","2162","10.1107/S0108270193006523","","","0.71073","MolybdenumKα","","0.066","0.046","","0.097","0.08","","","","","1.72","1.72","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2003213","9.197","0.002","17.323","0.004","25.841","0.007","90","","90","","90","","4117","2","293","2","","","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C36 H48 Cl5 N2 P2 Re -","- C39 H37 Cl5 N2 P2 Re -","- C156 H148 Cl20 N8 P8 Re4 -","4","1","","Masciocchi, Norberto; Moret, Massimo; Ardizzoia, G. Attilio; La Monica, Girolamo","[ReCl~3~(C~8~H~11~P)~2~(C~7~H~11~N)~2~].C~6~H~4~Cl~2~","Acta Crystallographica, Section C: Crystal Structure Communications","1995","51","2","201","203","10.1107/s0108270194007420","","","0.71073","MoKα","","","0.045","","","0.112","","","","","1.101","1.101","","","","","has coordinates","249493","2020-10-21","18:00:00",""
"2003330","7.169","0.001","10.875","0.001","13.842","0.002","90","","90","","90","","1079.2","0.2","295","","","","","","","","","","W. Zajac, Villanova Univ.","4","P 21 c n","P -2n 2a","33","","","","- C9 H11 N3 O6 -","- C9 H11 N3 O6 -","- C36 H44 N12 O24 -","4","1","CR1141","George, C.; Gilardi, R. D.; Zajac, Jnr, W. W.; Buzby, J. H.; Walters, T. R.","3,7-Dinitronoradamantane, C~9~H~12~N~2~O~4~, and 3,7,9-Trinitronoradamantane, C~9~H~11~N~3~O~6~","Acta Crystallographica Section C","1995","51","4","703","706","10.1107/S0108270194011868","","","1.5418","CuKα","","","0.032","","","0.042","","","","","1.83","1.83","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2004862","4.922","0.0005","7.7525","0.0006","16.3663","0.0011","90","","90","","90","","624.5","0.09","294","1","294","1","","","","","","","","3","P 21 c n","P -2n 2a","33","Furan-2,5-dimethanol","Furan-2,5-dimethanol","","- C6 H8 O3 -","- C6 H8 O3 -","- C24 H32 O12 -","4","1","CF1049","Glidewell, C.; Zakaria, C. M.; Ferguson, G.","Multiple Hydrogen-Bonding Modes in Furan-2,5-dimethanol and Furan-2,5-diylbis(diphenylmethanol)","Acta Crystallographica Section C","1996","52","5","1305","1309","10.1107/S0108270195014521","","","0.7107","MoKα","","0.0445","0.0301","","0.0834","0.0783","","","","1.045","1.113","1.113","","","","","has coordinates","176759","2020-10-21","18:00:00",""
"2009633","11.902","0.006","11.952","0.005","9.38","0.006","90","","90","","90","","1334","1","293","2","293","2","","","","","","","","3","P 21 c n","P -2n 2a","33","","trans,syn,cis-1-acetoxytricyclo[7.4.0.0^2,7^]tridecan-8-one","","- C15 H22 O3 -","- C15 H22 O3 -","- C60 H88 O12 -","4","1","LI1073","Ianelli, S.; Nardelli, M.; Belletti, D.; Brosse, N.; Jamart-Grégoire, B.; Caubère, P.","Stereochemistry of transposition reactions involving polycyclic methylenecyclobutanol derivatives","Acta Crystallographica, Section C: Crystal Structure Communications","1994","50","4","569","574","10.1107/s0108270193010601","","","0.7093","MoKα~1~","","0.0445","0.0245","","","0.0471","","","","0.852","0.976","0.976","","","","","has coordinates","180617","2020-10-21","18:00:00",""
"2101209","7.476","0.008","13.093","0.002","14.492","0.002","90","","90","","90","","1418.5","1.5","298","","298","","","","","","","","","3","P 21 c n","P -2n 2a","33","","5-acetyl-1,1,2,3,6-pentamethylindan","","- C16 H22 O -","- C5.33333 H7.33333 O0.333333 -","- C64 H88 O4 -","12","3","SH0044","De Ridder, Dirk J.A.^3^; Čapková, Pavla^4^; Hatjisymeon, Kostas^5^; Fraanje, Jan; Schenk, Henk","Crystal studies of musk compounds. VIII. Structures of five homologues of musk phantolid","Acta Crystallographica Section B","1994","50","5","607","616","10.1107/S0108768194001497","","","1.5418","CuKα","","0.071","0.071","","0.089","0.089","","","","0.198","0.198","0.198","","","","","has coordinates","176768","2020-10-21","18:00:00",""
"2104219","14.86","0.001","11.291","0.001","8.307","0.002","90","","90","","90","","1393.8","0.4","110","0.2","110","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","bis-thiourea pyridinium iodide","","- C7 H14 I N5 S2 -","- C7 H14 I N5 S2 -","- C28 H56 I4 N20 S8 -","4","1","WS5061","Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.","Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound","Acta Crystallographica Section B","2008","64","5","567","572","10.1107/S0108768108018223","","","0.7103","MoKαlpha","","0.0715","0.027","","","0.0647","0.075","","","","","","0.994","","","","has coordinates","201972","2020-10-21","18:00:00",""
"2106497","5.4647","","8.6439","","6.2308","","90","","90","","90","","294.32","","","","","","","","","","","","","3","P 21 c n","P -2n 2a","33","","(H3 O) (N O3)","","- H3 N O4 -","- H3 N O4 -","- H12 N4 O16 -","4","1","","Delaplane, R.G.; Taesler, I.; Olovsson, I.","Hydrogen bond studies. XCIII. Oxonium ion in nitric acid monohydrate","Acta Crystallographica B (24,1968-38,1982)","1975","31","","1486","1489","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"2106903","5.28","","9.14","","8.786","","90","","90","","90","","424.005","","","","","","","","","","","","","5","P 21 c n","P -2n 2a","33","","(N H4) Li (S O4)","","- H4 Li N O4 S -","- H4 Li N O4 S -","- H16 Li4 N4 O16 S4 -","4","1","","Dollase, W. A.","N H4 Li S O4: A variant of the general tridymite structure","Acta Crystallographica B (24,1968-38,1982)","1969","25","","2298","2302","","","","","","","","","","","","","","","","","","","","","","has coordinates","189062","2020-10-21","18:00:00",""
"2208749","8.1412","0.0005","17.2919","0.0019","16.434","0.002","90","","90","","90","","2313.5","0.4","295","2","","","","","","","","","","3","P 21 c n","P -2n 2a","33","Bis(9-ethylcarbazol-3-yl)ethane","Bis(9-ethyl-9H-carbazol-3-yl)ethane","","- C30 H28 N2 -","- C30 H28 N2 -","- C120 H112 N8 -","4","1","WN2005","Asker, Erol; Masnovi, John","Bis(9-ethylcarbazol-3-yl)ethane","Acta Crystallographica Section E","2006","62","4","o1213","o1215","10.1107/S1600536806005538","","","0.71073","MoKα","","0.1352","0.0564","","","0.1099","0.1321","","","","","","0.921","","","","has coordinates","201973","2020-10-21","18:00:00",""
"2237269","13.0943","0.0003","14.573","0.0003","19.9366","0.0005","90","","90","","90","","3804.37","0.15","298","2","298","2","","","","","","","","6","P 21 c n","P -2n 2a","33","","<i>cis</i>-Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(pyridin-4-amine- κ<i>N</i>^1^)ruthenium(II) bis(hexafluoridophosphate)","","- C34 H28 F12 N8 P2 Ru -","- C34 H28 F12 N8 P2 Ru -","- C136 H112 F48 N32 P8 Ru4 -","4","1","BG2495","Camilo, Mariana R.; Martins, Felipe T.; Malta, Valéria R. S.; Ellena, Javier; Carlos, Rose M.","<i>cis</i>-Bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(pyridin-4-amine-κ<i>N</i>^1^)ruthenium(II) bis(hexafluoridophosphate)","Acta Crystallographica Section E","2013","69","2","m75","m76","10.1107/S1600536812051999","","","0.71073","MoKα","","","0.0529","","","","0.1506","","","","","","1.039","","","","has coordinates,has Fobs","176798","2020-10-21","18:00:00",""
"2310404","8.43","","12.96","","15.01","","90","","90","","90","","1639.89","","","","","","","","","","","","","4","P 21 c n","P -2n 2a","33","","Ba H2 Si O4 (H2 O)5","","- Ba H12 O9 Si -","- Ba O9 Si -","- Ba8 O72 Si8 -","8","2","","Hoehne, E.; Dornberger-Schiff, K.","Die Kristallstruktur des wasserhaltigen Bariumsilikats Ba O Si O2 (H2 O)6","Acta Crystallographica (1,1948-23,1967)","1961","14","","1298","1298","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4000694","14.869","","11.312","","8.305","","90","","90","","90","","1396.89","","110","2","110","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C7 H14 I N5 S2 -","- C7 H14 I N5 S2 -","- C28 H56 I4 N20 S8 -","4","1","","Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman","Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR","Chemistry of Material","2000","12","","3561","3569","10.1021/cm0001612","","","0.7107","MoKα","","","0.035","","","0.038","","","","","","","","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4000699","14.431","0.002","10.984","0.002","8.291","0.005","90","","90","","90","","1314.2","0.8","100","2","100","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C7 H14 Br N5 S2 -","- C7 H14 Br N5 S2 -","- C28 H56 Br4 N20 S8 -","4","1","","Keith Prout; Stephen J. Heyes; Christopher M. Dobson; Andrew McDaid; Thierry Maris; Matthias Muller; Matthew J. Seaman","Variable-Temperature Studies of Order/Disorder Transitions in the Thiourea Pyridinium Halide Crystals by XRD and Solid-State 2H NMR","Chemistry of Material","2000","12","","3561","3569","10.1021/cm0001612","","","1.5418","CuKα","","","0.0347","","","0.05","","","","","","","","","","","has coordinates","178377","2020-10-21","18:00:00",""
"4031451","11.328","","15.495","","13.465","","90","","90","","90","","2363.48","","","","","","","","","","","","","3","P 21 c n","P -2n 2a","33","","Nb6 D I11","","- D I11 Nb6 -","- D I11 Nb6 -","- D4 I44 Nb24 -","4","1","","Fitch, A.N.; Barrett, S.A.; Fender, B.E.F.; Simon, A.","Nb6 I11, D Nb6 I11 and H Nb6 I11. A powdered neutron diffraction inelastic scattering study","Journal of the Chemical Society. Dalton Transactions, Inorganic Chemistry (1972-)","1984","1984","","501","505","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4032042","6.011","0.0004","9.5419","0.0006","31.23","0.003","90","","90","","90","","1791.2","0.2","200","2","200","2","","","","","","","","3","P 21 c n","P -2n 2a","33","","","","- C25 H17 N3 -","- C25 H17 N3 -","- C100 H68 N12 -","4","1","","Ion, Adrian E.; Cristian, Liliana; Voicescu, Mariana; Bangesh, Masroor; Madalan, Augustin M.; Bala, Daniela; Mihailciuc, Constantin; Nica, Simona","Synthesis and properties of fluorescent 4'-azulenyl-functionalized 2,2':6',2″-terpyridines.","Beilstein journal of organic chemistry","2016","12","","1812","1825","10.3762/bjoc.12.171","","","0.71073","MoKα","","0.0859","0.0441","","","0.1008","0.1398","","","","","","1.077","","","","has coordinates","188920","2020-10-21","18:00:00",""
"4062661","8.528","0.001","10.19","0.001","18.087","0.001","90","","90","","90","","1571.8","0.3","173","2","173","2","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C12 H19 Al Cl2 N2 O2 -","- C12 H19 Al Cl2 N2 O2 -","- C48 H76 Al4 Cl8 N8 O8 -","4","1","","Dagorne Samuel; Bellemin-Laponnaz Stephane; Welter Richard","Synthesis and Structure of Neutral and Cationic Aluminium Complexes Incorporating Bis-Oxazolinato Ligands.","Organometallics","2004","","","","","10.1021/om0400245","","","","","","","","","","","","","","","","","","","","","has coordinates","178522","2020-10-21","18:00:00",""
"4062979","12.338","0.002","12.704","0.004","14.557","0.003","90","","90","","90","","2281.8","0.9","295","","295","","","","","","","","","7","P 21 c n","P -2n 2a","33","","","","- C21 H12 B Cr F4 Mn O7 -","- C21 H12 B Cr F4 Mn O7 -","- C84 H48 B4 Cr4 F16 Mn4 O28 -","4","1","","Schouteeten, Stéphanie; Tranchier, Jean-Philippe; Rose-Munch, Françoise; Rose, Eric; Auffrant, Audrey; Stephenson, G. Richard","Cationic (η6-Arene)tricarbonylmanganese Linked to Neutral (η6-Arene)tricarbonylchromium Complexes","Organometallics","2004","23","18","4308","4316","10.1021/om049807g","","","","","","","","","","","","","","","","","","","","","has coordinates","209905","2020-10-21","18:00:00",""
"4071090","11.248","0.01","12.039","0.006","19.803","0.004","90","","90","0.03","90","","2682","3","293","2","293","2","","","","","","","","7","P 21 c n","P -2n 2a","33","","","","- C25 H31 F6 Fe N2 P Pd -","- C25 H31 F6 Fe N2 P Pd -","- C100 H124 F24 Fe4 N8 P4 Pd4 -","4","1","","Pérez, Sonia; López, Concepción; Bosque, Ramon; Solans, Xavier; Font-Bardía, Mercè; Roig, Anna; Molins, Elies; van Leeuwen, Piet W. N. M.; van Strijdonck, Gino P. F.; Freixa, Zoraida","Chelate-Size Effects on the Structures, Chemical Behavior, Properties, and Catalytic Activity of the New Palladium(II)−Allyl Complexes [Pd(η3-1-R1-C3H4){FcCHN-CH2-(CH2)n-NMe2}][PF6] {Fc = (η5-C5H5)Fe(η5-C5H4),n= 2 or 1, and R1= H or Ph}","Organometallics","2008","27","17","4288","","10.1021/om7012452","","","0.71073","MoKα","","0.1448","0.0547","","","0.1097","0.1351","","","","","","0.998","","","","has coordinates","178599","2020-10-21","18:00:00",""
"4082924","33.3395","0.0013","5.9474","0.0002","14.4477","0.0005","90","","90","","90","","2864.74","0.18","140","2","140","2","","","","","","","","5","P 21 c n","P -2n 2a","33","Compound 3","","","- C16 H10 Mn N3 O3 -","- C16 H10 Mn1.03 N3 O3 -","- C128 H80 Mn8.24 N24 O24 -","8","2","","Day, David P.; Dann, Thomas; Hughes, David. L.; Oganesyan, Vasily S.; Steverding, Dietmar; Wildgoose, Gregory G.","Cymantrene‒Triazole “Click” Products: Structural Characterization and Electrochemical Properties","Organometallics","2014","33","18","4687","","10.1021/om4007642","","","0.71073","MoKα","","0.0773","0.0707","","","0.1576","0.1611","","","","","","1.16","","","","has coordinates,has disorder","178718","2020-10-21","18:00:00",""
"4086896","15.3428","0.0011","17.1917","0.0012","24.7797","0.0017","90","","90","","90","","6536.1","0.8","100","","100","","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C64 H102 Se2 Si4 Ti2 -","- C64 H102 Se2 Si4 Ti2 -","- C256 H408 Se8 Si16 Ti8 -","4","1","","Kilpatrick, Alexander F. R.; Green, Jennifer C.; Cloke, F. Geoffrey N.","Reactivity of a Dititanium Bis(pentalene) Complex toward Heteroallenes and Main-Group Element‒Element Bonds","Organometallics","2016","","","","","10.1021/acs.organomet.6b00791","","","0.71075","MoKα","","0.0694","0.0557","","","0.1446","0.1571","","","","","","1.058","","","","has coordinates","189683","2020-10-21","18:00:00",""
"4089201","10.1047","0.0007","16.3099","0.0011","19.7871","0.0014","90","","90","","90","","3261","0.4","173","2","173.15","","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C38 H45 Fe N P2 -","- C38 H45 Fe N P2 -","- C152 H180 Fe4 N4 P8 -","4","1","","Zhang, Fanjun; Xu, Xin; Zhao, Yingjie; Jia, Jiong; Tung, Chen-Ho; Wang, Wenguang","Solvent Effects on Hydride Transfer from Cp*(P-P)FeH to BNA+ Cation","Organometallics","2017","36","7","1238","","10.1021/acs.organomet.6b00907","","","0.71","synchrotron","","0.0255","0.0229","","","0.052","0.053","","","","","","1.0315","","","","has coordinates","238034","2020-10-21","18:00:00",""
"4103862","11.753","0.0001","12.48","0.0001","39.072","0.0004","90","","90","","90","","5730.98","0.09","150","2","150","2","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C68 H78 N2 O2 P2 Ru -","- C68 H78 N2 O2 P2 Ru -","- C272 H312 N8 O8 P8 Ru4 -","4","1","","Steven P. Reade; Mary F. Mahon; Michael K. Whittlesey","Catalytic Hydrodefluorination of Aromatic Fluorocarbons by Ruthenium N-Heterocyclic Carbene Complexes","Journal of the American Chemical Society","2009","131","","1847","1861","10.1021/ja806545e","","","0.71073","MoKα","","0.0778","0.0472","","","0.0757","0.0843","","","","","","1.048","","","","has coordinates,has disorder","178784","2020-10-21","18:00:00",""
"4103863","11.601","0.0001","12.606","0.0002","39.35","0.0006","90","","90","","90","","5754.63","0.14","150","2","150","2","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C68 H76 N2 O2 P2 Ru -","- C68 H76 N2 O2 P2 Ru -","- C272 H304 N8 O8 P8 Ru4 -","4","1","","Steven P. Reade; Mary F. Mahon; Michael K. Whittlesey","Catalytic Hydrodefluorination of Aromatic Fluorocarbons by Ruthenium N-Heterocyclic Carbene Complexes","Journal of the American Chemical Society","2009","131","","1847","1861","10.1021/ja806545e","","","0.71073","MoKα","","0.073","0.047","","","0.0792","0.0874","","","","","","1.062","","","","has coordinates,has disorder","178784","2020-10-21","18:00:00",""
"4124584","16.0633","0.0003","16.3836","0.0003","19.0298","0.0004","90","","90","","90","","5008.16","0.17","150","","150","","","","","","","","","6","P 21 c n","P -2n 2a","33","","Ca{Fe2(CO)8}(MeCN)5","","- C18 H15 Ca Fe2 N5 O8 -","- C18 H15 Ca Fe2 N5 O8 -","- C144 H120 Ca8 Fe16 N40 O64 -","8","2","","Blake, Matthew P.; Kaltsoyannis, Nikolas; Mountford, Philip","Probing the Limits of Alkaline Earth-Transition Metal Bonding: An Experimental and Computational Study.","Journal of the American Chemical Society","2015","137","38","12352","12368","10.1021/jacs.5b07866","","","0.71073","MoKα","","0.064","0.0522","","0.031","0.0273","0.0262","","","","","","1.0878","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4301327","8.4752","0.0003","12.6137","0.0015","16.385","0.002","90","0.011","90","0.007","90","0.007","1751.6","0.3","293","2","293","2","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C4 H13 Bi I5 N S -","- C4 H13 Bi I5 N S -","- C16 H52 Bi4 I20 N4 S4 -","4","1","","Nicolas Louvain; Nicolas Mercier; Florent Boucher","α- to β-(dmes)BiI5 (dmes = Dimethyl(2-ethylammonium)sulfonium Dication): Umbrella Reversal of Sulfonium in the Solid State and Short I...I Interchain Contacts-Crystal Structures, Optical Properties, and Theoretical Investigations of 1D Iodobismuthates","Inorganic Chemistry","2009","48","","879","888","10.1021/ic801900r","","x-ray","0.71073","MoKα","","","0.0333","","","","0.0604","","","","","","0.977","","","","has coordinates","179051","2020-10-21","18:00:00",""
"4308346","8.9643","0.0008","12.3703","0.001","15.646","0.0014","90","","90","","90","","1735","0.3","103","2","103","2","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C12 H12 Cl4 Hg2 N2 S -","- C12 H12 Cl4 Hg2 N2 S -","- C48 H48 Cl16 Hg8 N8 S4 -","4","1","","Steven M. Berry; Deborah C. Bebout; Raymond J. Butcher","Solid-State and Solution-State Coordination Chemistry of the Zinc Triad with the Mixed N,S Donor Ligand Bis(2-methylpyridyl) Sulfide","Inorganic Chemistry","2005","44","","27","39","10.1021/ic048915s","","","0.71073","MoKα","","0.0334","0.0316","","","0.0798","0.0806","","","","","","1.081","","","","has coordinates","179121","2020-10-21","18:00:00",""
"4313187","8.468","0.0008","15.126","0.001","20.262","0.002","90","0.007","90","0.009","90","0.007","2595.3","0.4","293","2","293","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C29 H31 N O2 P2 -","- C29 H31 N O2 P2 -","- C116 H124 N4 O8 P8 -","4","1","","Srinivasan Priya; Maravanji S. Balakrishna; Joel T. Mague; Shaikh M. Mobin","Insertion of Carbon Fragments into P(III)-N Bonds in Aminophosphines and Aminobis(phosphines): Synthesis, Reactivity, and Coordination Chemistry of Resulting Phosphine Oxide Derivatives. Crystal and Molecular Structures of (Ph2P(O)CH2)2NR (R = Me,nPr,nBu), Ph2P(O)CH(OH)nPr, and cis-[MoO2Cl2{(Ph2P(O)CH2)2NEt-κO,κO}]","Inorganic Chemistry","2003","42","","1272","1281","10.1021/ic026118t","","","0.7093","","","0.0784","0.0521","","","0.1045","0.1236","","","","","","1.1","","","","has coordinates","201982","2020-10-21","18:00:00",""
"4320948","11.806","0.002","10.067","0.002","21.332","0.005","90","","90","","90","","2535.3","0.9","298","","298","","","","","","","","","7","P 21 c n","P -2n 2a","33","","","","- C26 H32 N2 O2 P Re S -","- C26 H32 N2 O2 P Re S -","- C104 H128 N8 O8 P4 Re4 S4 -","4","1","","Berthold Nock; Theodosia Maina; Francesco Tisato; Minas Papadopoulos; Catherine P. Raptopoulou; Aris Terzis; Efstratios Chiotellis","Synthesis and Characterization of Six-Coordinate ""3 + 2"" Mixed-Ligand Oxorhenium Complexes with theo-Diphenylphosphinophenolato Ligand and Tridentate Coligands of Different N and S Donor Atom Combinations","Inorganic Chemistry","2000","39","","2178","2184","10.1021/ic991341k","","","1.5418","CuKα","","0.0313","0.03","","0.0813","0.0795","","","","1.052","1.047","1.047","","","","","has coordinates","179312","2020-10-21","18:00:00",""
"4329658","14.47","0.003","18.537","0.004","37.982","0.008","90","","90","","90","","10188","4","293","2","100","2","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C120 H188.5 Cu8 Mn12 N24 O137.5 -","- C120 H56 Cu8 Mn12 N24 O137.652 -","- C240 H112 Cu16 Mn24 N48 O275.304 -","2","0.5","","Jesús Ferrando-Soria; Thais Grancha; Jorge Pasán; Catalina Ruiz-Pérez; Laura Cañadillas-Delgado; Yves Journaux; Miguel Julve; Joan Cano; Francesc Lloret; Emilio Pardo","Solid-State Aggregation of Metallacyclophane-Based MnIICuII One-Dimensional Ladders","Inorganic Chemistry","2012","51","","7019","7021","10.1021/ic300953n","","x-ray","0.738","synchrotron","","0.1094","0.1083","","","0.3493","0.3521","","","","","","1.725","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4343088","14.78549","0.00004","6.79194","0.00003","8.06261","0.00003","90","","90","","90","","809.665","0.005","293","","293","","","","","","","","","3","P 21 c n","P -2n 2a","33","","","","- Ca O4 Te -","- Ca O4 Te -","- Ca8 O32 Te8 -","8","2","","Poupon, Morgane; Barrier, Nicolas; Petit, Sebastien; Clevers, Simon; Dupray, Valerie","Hydrothermal Synthesis and Dehydration of CaTeO3(H2O): An Original Route to Generate New CaTeO3 Polymorphs.","Inorganic chemistry","2015","54","12","5660","5670","10.1021/acs.inorgchem.5b00037","powder diffraction","x-ray","1.5406","CuKα1","","0.0375","0.0366","","0.0432","0.043","","","","1.7","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4515858","8.0507","0.0005","16.79","0.001","25.3603","0.0012","90","","90","","90","","3428","0.3","298","2","298.15","","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C40 H40 B N S2 -","- C40 H40 B N S2 -","- C160 H160 B4 N4 S8 -","4","1","","Li, Sheng-Yong; Sun, Zuo-Bang; Zhao, Cui-Hua","Impact of the 2,2'-Bithienyl Framework on the Charge-Transfer Emission of Triarylborane-Based o,o'-Substituted Biaryls.","ACS omega","2018","3","10","12730","12736","10.1021/acsomega.8b02004","","","0.71","MoKα","","0.061","0.0447","","","0.1054","0.1147","","","","","","1.038","","","","has coordinates","225958","2020-10-21","18:00:00",""
"6000545","6.9931","","6.9733","","17.6113","","90","","90","","90","","858.81","","","","","","","","","","","","","5","P 21 c n","","","","","","- D6 K O9 P U -","","","","","","Cole, M.; Fitch, A. N.; Prince, E.","Low-temperature structure of KUO2PO4.3D2O determined from combined synchrotron radiation and neutron powder diffraction measurements","Journal of Materials Chemistry","1993","3","","519","522","10.1039/jm9930300519","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"7000082","8.334","0.0011","15.805","0.002","18.376","0.002","90","","90","","90","","2420.5","0.5","100","2","100","2","","","","","","","","7","P 21 c n","P -2n 2a","33","","","","- C20 H32 F6 N3 Ni O3 P -","- C20 H32 F6 N3 Ni O3 P -","- C80 H128 F24 N12 Ni4 O12 P4 -","4","1","","Santana, M. Dolores; Lozano, A. Abel; Garcia, Gabriel; Lopez, Gregorio; Perez, Jose","Five-coordinate nickel(II) complexes with carboxylate anions and derivatives of 1,5,9-triazacyclododec-1-ene: structural and 1H NMR spectroscopic studies.","Dalton transactions (Cambridge, England : 2003)","2005","","1","104","109","10.1039/b413547d","","","0.71073","MoKα","","0.0563","0.0531","","","0.1253","0.127","","","","","","1.155","","","","has coordinates","179678","2020-10-21","18:00:00",""
"7010818","10.0447","0.0005","14.4768","0.0007","18.5427","0.0009","90","","90","","90","","2696.4","0.2","293","2","293","2","","","","","","","","7","P 21 c n","P -2n 2a","33","","","","- C27 H26 Cl2 N2 O P2 Pt -","- C27 H26 Cl2 N2 O P2 Pt -","- C108 H104 Cl8 N8 O4 P8 Pt4 -","4","1","","Slawin, Alexandra M. Z.; Wainwright, Matthew; Woollins, J. Derek","The preparation and coordination chemistry of phosphorus(iii) derivatives of dialkyl ureas and thioureas","Journal of the Chemical Society, Dalton Transactions","2001","","19","2724","","10.1039/b104122n","","","0.71073","MoKα","","0.0309","0.0209","","0.0457","0.0389","","","","0.828","0.885","0.885","","","","","has coordinates","179812","2020-10-21","18:00:00",""
"7012698","7.254","0.001","7.727","0.001","24.413","0.001","90","","90","","90","","1368.4","0.3","293","2","293","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C13 H12 Mn N2 O5 -","- C13 H10 Mn N2 O5 -","- C52 H40 Mn4 N8 O20 -","4","1","","Yolanda Rodríguez-Martín; María Hernández-Molina; Joaquín Sanchiz; Catalina Ruiz-Pérez; Francesc Lloret; Miguel Julve","Crystal structures and magnetic properties of two- and three-dimensional malonato-bridged manganese(II) complexes","Dalton Trans.","2003","","11","2359","2365","10.1039/b300291h","","","0.71073","MoKα","","0.163","0.0956","","","0.2844","0.3615","","","","","","1.45","","","","has coordinates","213973","2020-10-21","18:00:00",""
"7017543","17.8642","0.0003","19.6674","0.0004","21.213","0.0004","90","","90","","90","","7453","0.2","150","","150","","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C44 H54 F30 Na4 O31 Y2 -","- C44 H54 F30 Na4 O31 Y2 -","- C176 H216 F120 Na16 O124 Y8 -","4","1","","Mishra, Shashank; Ledoux, Gilles; Jeanneau, Erwann; Daniele, Stéphane; Joubert, Marie-France","Novel heterometal-organic complexes as first single source precursors for up-converting NaY(Ln)F(4) (Ln = Yb, Er, Tm) nanomaterials.","Dalton transactions (Cambridge, England : 2003)","2012","41","5","1490","1502","10.1039/c1dt11070e","","","0.71069","MoKα","","0.1139","0.0666","","0.1802","0.1535","0.1802","","","","","","0.9499","","","","has coordinates","179879","2020-10-21","18:00:00",""
"7021196","16.158","0.0004","16.9023","0.0004","17.5083","0.0004","90","","90","","90","","4781.6","0.2","100","2","100","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C36 H46 Ag4 Br4 N12 -","- C36 H46 Ag4 Br4 N12 -","- C144 H184 Ag16 Br16 N48 -","4","1","","Clark, Wesley D.; Tyson, Ginger E.; Hollis, T. Keith; Valle, Henry U.; Valente, Edward J.; Oliver, Allen G.; Dukes, Matthew P.","Toward molecular rotors: tetra-N-heterocyclic carbene Ag(i)-halide cubane-type clusters.","Dalton transactions (Cambridge, England : 2003)","2013","42","20","7338","7344","10.1039/c3dt32862g","","","1.54178","CuKα","","0.0574","0.0453","","","0.1162","0.1258","","","","","","1.035","","","","has coordinates","179916","2020-10-21","18:00:00",""
"7043136","5.7081","0.0005","10","0.0007","56.029","0.004","90","","90","","90","","3198.2","0.4","123.01","0.1","123.01","0.1","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C33 H23 F15 N4 O2 -","- C33 H23 F15 N4 O2 -","- C132 H92 F60 N16 O8 -","4","1","","Arnedo-Sánchez, Leticia; Nonappa, Nonappa; Bhowmik, Sandip; Hietala, Sami; Puttreddy, Rakesh; Lahtinen, Manu; De Cola, Luisa; Rissanen, Kari","Rapid self-healing and anion selectivity in metallosupramolecular gels assisted by fluorine‒fluorine interactions","Dalton Trans.","2017","","","","","10.1039/C7DT00983F","","x-ray","1.54184","CuKα","","0.0833","0.0726","","","0.1411","0.1468","","","","","","1.066","","","","has coordinates","197014","2020-10-21","18:00:00",""
"7050038","9.9766","0.0002","13.5588","0.0003","21.8426","0.0007","90","","90","","90","","2954.66","0.13","150","","150","","","","","","","","?","6","P 21 c n","P -2n 2a","33","","","","- C32 H34 Br2 N P Pd -","- C32 H34 Br2 N P Pd -","- C128 H136 Br8 N4 P4 Pd4 -","4","1","","Sofia I. Pascu; Karl S. Coleman; A. R. Cowley; Malcolm L. H. Green; Nicholas H. Rees","New group 10 complexes of the bulky iminophosphine ligands [Ph2PCH2C(Ph)?N(2,6-R2C6H3)], where R = Me, iPr","New Journal of Chemistry","2005","29","2","385","","10.1039/b412391c","","","0.71073","MoKα","","0.0779","0.0394","","0.0664","0.0344","0.0344","","","","","","1.1158","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7055419","27.3179","0.0014","5.207","0.0002","8.3017","0.0003","90","","90","","90","","1180.87","0.09","100","2","100","2","","","","","","","","5","P 21 c n","P -2n 2a","33","","","","- C14 H9 F4 N O -","- C14 H9 F4 N O -","- C56 H36 F16 N4 O4 -","4","1","","Panini, Piyush; Gonnade, Rajesh G.; Chopra, Deepak","Experimental and computational analysis of supramolecular motifs involving Csp2(aromatic)‒F and CF3groups in organic solids","New J. Chem.","2016","40","6","4981","","10.1039/C5NJ03211C","","","0.71073","MoKα","","0.0569","0.0515","","","0.1201","0.1246","","","","","","1.105","","","","has coordinates","183733","2020-10-21","18:00:00",""
"7058468","6.321","0.0003","17.7556","0.0009","28.2853","0.0017","90","","90","","90","","3174.5","0.3","150","2","150","2","","","","","","","synthesis as described","5","P 21 c n","P -2n 2a","33","","","","- C40 H32 Cu N2 O4 -","- C40 H32 Cu N2 O4 -","- C160 H128 Cu4 N8 O16 -","4","1","","Novoa, Néstor; Manzur, Carolina; Roisnel, Thierry; Dorcet, Vincent; Cabon, Nolwenn; Robin-Le Guen, Françoise; Ledoux-Rak, Isabelle; Kahlal, Samia; Saillard, Jean-Yves; Carrillo, David; Hamon, Jean-René","Redox-switching of ternary Ni(ii) and Cu(ii) complexes: synthesis, experimental and theoretical studies along with second-order nonlinear optical properties","New Journal of Chemistry","2019","43","26","10468","","10.1039/C9NJ01774G","","x-ray","0.71073","MoKα","","0.1105","0.0743","","","0.107","0.119","","","","","","1.126","","","","has coordinates","224793","2020-10-21","18:00:00",""
"7108966","8.0889","0.0002","11.4745","0.0003","15.4252","0.0005","90","","90","","90","","1431.71","0.07","150","","150","","","","","","","","synthesised","5","P 21 c n","P -2n 2a","33","","","","- C14 H19 N3 O2 S -","- C14 H19 N3 O2 S -","- C56 H76 N12 O8 S4 -","4","1","","Richard C. Knighton; Mark R. Sambrook; Jack C. Vincent; Simon A. Smith; Christopher J. Serpell; James Cookson; Matthew S. Vickers; Paul D. Beer","Fluorogenic dansyl-ligated gold nanoparticles for the detection of sulfur mustard by displacement assay","Chem.Commun.","2013","49","","2293","","10.1039/c3cc39105a","","","0.71073","MoKα","","0.0423","0.0366","","0.0873","0.0815","0.0873","","","","","","0.8914","","","","has coordinates","180193","2020-10-21","18:00:00",""
"7116514","5.8679","0.0002","10.425","0.0003","11.8622","0.0003","90","","90","","90","","725.64","0.04","150","","150","","","","102","","","","","5","P 21 c n","P -2n 2a","33","","010mwj14","","- C5 H5 Cl2 N O2 -","- C5 H5 Cl2 N O2 -","- C20 H20 Cl8 N4 O8 -","4","1","","Steven J. Mansfield; Craig D. Campbell; Michael W. Jones; Edward A. Anderson","A robust and modular synthesis of ynamides","Chem.Commun.","2015","51","","3316","","10.1039/C4cc07876D","","","0.71073","MoKα","","0.0363","0.0305","","0.0622","0.0563","0.0622","","","","","","0.9883","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"7123009","21.6141","0.0019","5.8209","0.0006","14.151","0.0013","90","","90","","90","","1780.4","0.3","293","2","293","2","","","","","","","","3","P 21 c n","P -2n 2a","33","","","","- C20 H18 N6 -","- C20 H18 N6 -","- C80 H72 N24 -","4","1","","Saha, Monochura; Bandyopadhyay, Subhajit","A reversible photoresponsive activity of a carbonic anhydrase mimic","Chemical Communications","2019","","","","","10.1039/C9CC00018F","","x-ray","0.71073","MoKα","","0.0716","0.0517","","","0.1256","0.1495","","","","","","0.825","","","","has coordinates","213707","2020-10-21","18:00:00",""
"7151178","7.119","0.0002","10.6793","0.0003","12.0216","0.0004","90","","90","","90","","913.95","0.05","190","","190","","","","","","","","","3","P 21 c n","P -2n 2a","33","","","","- C10 H14 O3 -","- C10 H14 O3 -","- C40 H56 O12 -","4","1","","Davies, Stephen G.; Russell, Angela J.; Sheppard, Ruth L.; Smith, Andrew D.; Thomson, James E.","Evaluating beta-amino acids as enantioselective organocatalysts of the Hajos-Parrish-Eder-Sauer-Wiechert reaction.","Organic & biomolecular chemistry","2007","5","19","3190","3200","10.1039/b711171a","","","0.71073","MoKα","","0.0326","0.0289","","0.0383","0.0346","0.0346","","","","","","1.1066","","","","has coordinates","202017","2020-10-21","18:00:00",""
"7152393","7.8011","0.0019","9.106","0.002","15.558","0.004","90","","90","","90","","1105.2","0.5","150","2","150","2","","","","","","","synthesis as described","5","P 21 c n","P -2n 2a","33","","","","- C8 H4 Cl I2 N3 -","- C8 H4 Cl I2 N3 -","- C32 H16 Cl4 I8 N12 -","4","1","","Chevallier, Floris; Blin, Thomas; Nagaradja, Elisabeth; Lassagne, Frédéric; Roisnel, Thierry; Halauko, Yury S.; Matulis, Vadim E.; Ivashkevich, Oleg A.; Mongin, Florence","Deproto-metallation and computed CH acidity of 2-aryl-1,2,3-triazoles.","Organic & biomolecular chemistry","2012","10","25","4878","4885","10.1039/c2ob25554e","","x-ray","0.71073","MoKα","","0.0182","0.0178","","","0.0386","0.0388","","","","","","1.048","","","","has coordinates","180309","2020-10-21","18:00:00",""
"7207923","10.0875","0.0015","25.41","0.004","6.831","0.002","90","","90","","90","","1750.9","0.6","293","","293","","","","","","","","","4","P 21 c n","P -2n 2a","33","","","","- C22 H14 O5 V -","- C22 H14 O5 V -","- C88 H56 O20 V4 -","4","1","","Djerdj, Igor; Popović, Jasminka; Stare, Jernej; Ambrožič, Gabriela; Škapin, Srečo D.; Kozlevčar, Bojan; Pajić, Damir; Jagličić, Zvonko; Orel, Zorica Crnjak","Nanocrystalline hybrid inorganic‒organic one-dimensional chain systems tailored with 2- and 3-phenyl ring monocarboxylic acids","Journal of Materials Chemistry","2012","22","20","10255","","10.1039/c2jm16213j","powder diffraction","","1.54056","CuKα","","","","","","","","","8.1267","","","","","","","","has coordinates","180410","2020-10-21","18:00:00",""
"7221320","5.4472","","5.4901","","28.8125","","90","","90","","90","","861.657","","","","","","","","","","","","","4","P 21 c n","P -2n 2a","33","","Bi4 Nb O8 Cl","","- Bi4 Cl Nb O8 -","- Bi4 Cl Nb O8 -","- Bi16 Cl4 Nb4 O32 -","4","1","","Kusainova, A.M.; Stefanovich, S.Yu.; Dolgikh, V.A.; Mosunov, A.V.; Hervoches, C.H.; Lightfoot, P.","Dielectric properties and structure of Bi4 Nb O8 Cl and Bi4 Ta O8 Cl","Journal of Materials Chemistry","2001","11","","1141","1145","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7221321","5.4589","","5.5044","","28.6998","","90","","90","","90","","862.371","","","","","","","","","","","","","4","P 21 c n","P -2n 2a","33","","Bi4 Ta O8 Cl","","- Bi4 Cl O8 Ta -","- Bi4 Cl O8 Ta -","- Bi16 Cl4 O32 Ta4 -","4","1","","Kusainova, A.M.; Hervoches, C.H.; Stefanovich, S.Yu.; Mosunov, A.V.; Dolgikh, V.A.; Lightfoot, P.","Dielectric properties and structure of Bi4 Nb O8 Cl and Bi4 Ta O8 Cl","Journal of Materials Chemistry","2001","11","","1141","1145","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"7244223","9.8001","0.0002","13.6022","0.0003","20.547","0.0004","90","","90","","90","","2738.98","0.1","160","2","160","2","","","","","","","","6","P 21 c n","P -2n 2a","33","","","","- C28 H29 Br2 N Ni P2 -","- C28 H29 Br2 N Ni P2 -","- C112 H116 Br8 N4 Ni4 P8 -","4","1","","Ioannou, Polydoros-Chrysovalantis; Coufal, Radek; Kakridi, Kalliopi; Raptopoulou, Catherine P.; Trhlíková, Olga; Psycharis, Vassilis; Zedník, Jiří; Kyritsis, Panayotis; Vohlídal, Jiří","Effects of the halogenido ligands on the Kumada-coupling catalytic activity of [Ni{tBuN(PPh2)2-κ2P}X2], X = Cl, Br, I, complexes","RSC Advances","2022","12","4","2227","2236","10.1039/D1RA04572E","","","0.71073","MoKα","","0.0272","0.0239","","","0.0457","0.0467","","","","","","0.998","","","","has coordinates","272048","2022-01-15","01:47:22",""
"8101561","6.363","0.004","12.535","0.004","16.641","0.003","90","","90","","90","","1327.3","1","293","2","293","2","","","","","","","","4","P 21 c n","P -2n 2a","33","","","","- C14 H15 N3 O2 -","- C14 H15 N3 O2 -","- C56 H60 N12 O8 -","4","1","","Paixão, J. A.; Matos Beja, A.; Ramos Silva, M.; Alte da Veiga, L.","Crystal structure of N,N'-diphenylguanidinium formate, C~14~H~15~N~3~O~2~","Zeitschrift für Kristallographie - New Crystal Structures","1999","214","4","475","476","","","","","","","","0.0273","","","0.0766","","","","","","","","","","","has coordinates","202018","2020-10-21","18:00:00",""
"9001707","5.855","","8.762","","13.094","","90","","90","","90","","671.742","","","","110","","","","","","","","","5","P 21 c n","","","","","Lawsonite","- Al2 Ca H4 O10 Si2 -","- Al2 Ca H4 O10 Si2 -","- Al8 Ca4 H16 O40 Si8 -","4","1","","Libowitzky, E.; Armbruster, T.","Low-temperature phase transitions and the role of hydrogen bonds in lawsonite Sample: T = 110 K","American Mineralogist","1995","80","","1277","1285","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9001713","6.247","","9.034","","13.401","","90","","90","","90","","756.291","","","","295.15","","","","","","","","","5","P 21 c n","","","","","Hennomartinite","- H8 Mn2 O10 Si2 Sr -","- H8 Mn2 O10 Si2 Sr -","- H32 Mn8 O40 Si8 Sr4 -","4","1","","Libowitzky, E.; Armbruster, T.","Lawsonite-type phase transitions in hennomartinite, SrMn2[Si2O7](OH)2.H2O T = 22 C","American Mineralogist","1996","81","","9","18","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002033","9.1167","","8.7857","","5.1837","","90","","90","","90","","415.197","","","","","","","","2500000","","","","","5","P 21 c n","","","","","Protopyroxene","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.92 Mg6.16 O24 Sc0.92 Si8 -","4","1","","Yang, H.; Finger, L. W.; Conrad, P. G.; Prewitt, C. T.; Hazen, R. M.","A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study of the Pbcn - P2_1cn phase transition in protopyroxene Sample at P = 2.50 GPa, (Mg1.54Li.23Sc.23)Si2O6","American Mineralogist","1999","84","","245","256","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002034","9.0877","","8.7526","","5.1531","","90","","90","","90","","409.883","","","","","","","","4220000","","","","","5","P 21 c n","","","","","Protopyroxene","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.92 Mg6.16 O24 Sc0.92 Si8 -","4","1","","Yang, H.; Finger, L. W.; Conrad, P. G.; Prewitt, C. T.; Hazen, R. M.","A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study of the Pbcn - P2_1cn phase transition in protopyroxene Sample at P = 4.22 GPa, (Mg1.54Li.23Sc.23)Si2O6","American Mineralogist","1999","84","","245","256","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002035","9.0548","","8.712","","5.1209","","90","","90","","90","","403.964","","","","","","","","6140000","","","","","5","P 21 c n","","","","","Protopyroxene","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.92 Mg6.16 O24 Sc0.92 Si8 -","4","1","","Yang, H.; Finger, L. W.; Conrad, P. G.; Prewitt, C. T.; Hazen, R. M.","A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study of the Pbcn - P2_1cn phase transition in protopyroxene Sample at P = 6.14 GPa, (Mg1.54Li.23Sc.23)Si2O6","American Mineralogist","1999","84","","245","256","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002036","9.0219","","8.6711","","5.0898","","90","","90","","90","","398.174","","","","","","","","7930000","","","","","5","P 21 c n","","","","","Protopyroxene","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.92 Mg6.16 O24 Sc0.92 Si8 -","4","1","","Yang, H.; Finger, L. W.; Conrad, P. G.; Prewitt, C. T.; Hazen, R. M.","A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study of the Pbcn - P2_1cn phase transition in protopyroxene Sample at P = 7.93 GPa, (Mg1.54Li.23Sc.23)Si2O6","American Mineralogist","1999","84","","245","256","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002037","8.9921","","8.631","","5.0659","","90","","90","","90","","393.169","","","","","","","","9980000","","","","","5","P 21 c n","","","","","Protopyroxene","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.23 Mg1.54 O6 Sc0.23 Si2 -","- Li0.92 Mg6.16 O24 Sc0.92 Si8 -","4","1","","Yang, H.; Finger, L. W.; Conrad, P. G.; Prewitt, C. T.; Hazen, R. M.","A new pyroxene structure at high pressure: Single-crystal X-ray and Raman study of the Pbcn - P2_1cn phase transition in protopyroxene Sample at P = 9.98 GPa, (Mg1.54Li.23Sc.23)Si2O6","American Mineralogist","1999","84","","245","256","","","","","","","","","","","","","","","","","","","","","","has coordinates","291269","2024-04-18","16:14:42",""
"9002543","5.86465","","8.7652","","13.1002","","90","","90","","90","","673.414","","","","2","","","","","","","","","6","P 21 c n","P -2n 2a","33","","","Lawsonite (deuterated)","- Al1.94 Ca D4 Fe0.06 O10 Si2 -","- Al1.94 Ca D4 Fe0.06 O10 Si2 -","- Al7.76 Ca4 D16 Fe0.24 O40 Si8 -","4","1","","Meyer, H.; Marion, S.; Sondergeld, P.; Carpenter, M. A.; Knight, K. S.; Redfern, S. A. T.; Dove, M. T.","Displacive components of the low-temperature phase transitions in lawsonite T = 2 K","American Mineralogist","2001","86","","566","577","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:00",""
"9002544","5.8639","","8.76442","","13.099","","90","","90","","90","","673.206","","","","50","","","","","","","","","6","P 21 c n","P -2n 2a","33","","","Lawsonite (deuterated)","- Al1.94 Ca D4 Fe0.06 O10 Si2 -","- Al1.94 Ca D4 Fe0.06 O10 Si2 -","- Al7.76 Ca4 D16 Fe0.24 O40 Si8 -","4","1","","Meyer, H. W.; Marion, S.; Sondergeld, P.; Carpenter, M. A.; Knight, K. S.; Redfern, S. A. T.; Dove, M. T.","Displacive components of the low-temperature phase transitions in lawsonite T = 50 K","American Mineralogist","2001","86","","566","577","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:00",""
"9002545","5.86332","","8.76659","","13.1021","","90","","90","","90","","673.465","","","","100","","","","","","","","","6","P 21 c n","P -2n 2a","33","","","Lawsonite (deuterated)","- Al1.94 Ca D4 Fe0.06 O10 Si2 -","- Al1.94 Ca D4 Fe0.06 O10 Si2 -","- Al7.76 Ca4 D16 Fe0.24 O40 Si8 -","4","1","","Meyer, H. W.; Marion, S.; Sondergeld, P.; Carpenter, M. A.; Knight, K. S.; Redfern, S. A. T.; Dove, M. T.","Displacive components of the low-temperature phase transitions in lawsonite T = 100 K","American Mineralogist","2001","86","","566","577","","","","","","","","","","","","","","","","","","","","","","has coordinates","283960","2023-05-23","08:42:00",""
"9003435","6.532","","6","","3.464","","90","","90","","90","","135.761","","","","","","","","","","","","","3","P 21 c n","","","","","Pyroxene-ideal","- Mg O3 Si -","- Mg O3 Si -","- Mg8 O24 Si8 -","8","2","","Thompson, R. M.; Downs, R. T.","Model pyroxenes II: Structural variation as a function of tetrahedral rotation model hi-P protopx with O3A-O3A-O3A angle = 120, O3B-O3B-O3B angle = 240, and model oxygen radius = 1 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience","American Mineralogist","2004","89","","614","628","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:31",""
"9003436","9.127","","8.877","","5.125","","90","","90","","90","","415.229","","","","","","","","","","","","","3","P 21 c n","","","","","Pyroxene-ideal","- Mg O3 Si -","- Mg O3 Si -","- Mg8 O24 Si8 -","8","2","","Thompson, R. M.; Downs, R. T.","Model pyroxenes II: Structural variation as a function of tetrahedral rotation model hi-P protopx at 2.50 GPa after Yang et al. (1999) with O3A-O3A-O3A angle = 154.0, O3B-O3B-O3B angle = 212.1, and model oxygen radius = 1.315 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience","American Mineralogist","2004","89","","614","628","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:31",""
"9003437","9.002","","8.698","","5.022","","90","","90","","90","","393.22","","","","","","","","","","","","","3","P 21 c n","","","","","Pyroxene-ideal","- Mg O3 Si -","- Mg O3 Si -","- Mg8 O24 Si8 -","8","2","","Thompson, R. M.; Downs, R. T.","Model pyroxenes II: Structural variation as a function of tetrahedral rotation model hi-P protopx at 9.98 GPa after Yang et al. (1999) with O3A-O3A-O3A angle = 147.8, O3B-O3B-O3B angle = 220.8, and model oxygen radius = 1.307 Note: Atoms Mg, Si, and O are assigned to atomic positions for convenience","American Mineralogist","2004","89","","614","628","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:31",""
"9004544","7.419","","18.859","","6.395","","90","","90","","90","","894.756","","","","","","","","","","","","","16","P 21 c n","P -2n 2a","33","","","Schuilingite-(Nd)","- C3 H3 Cu0.92 Dy0.13 Er0.03 Eu0.06 Gd0.18 La0.04 Nd0.24 O11 Pb Pr0.03 Sm0.12 Tb0.02 Y0.16 Yb0.01 -","- C3 H3 Cu0.92 Dy0.13 Er0.03 Eu0.06 Gd0.18 La0.04 Nd0.24 O11 Pb Pr0.03 Sm0.12 Tb0.02 Y0.16 Yb0.01 -","- C12 H12 Cu3.68 Dy0.52 Er0.12 Eu0.24 Gd0.72 La0.16 Nd0.96 O44 Pb4 Pr0.12 Sm0.48 Tb0.08 Y0.64 Yb0.04 -","4","1","","Schindler M; Hawthorne F C","The crystal structure of schuilingite-(Nd)","The Canadian Mineralogist","1999","37","","1463","1470","","","","","","","","","","","","","","","","","","","","","","has coordinates","291351","2024-04-25","15:50:41",""
"9007839","5.397","","8.525","","12.765","","90","","90","","90","","587.31","","","","","","","","","","","","","4","P 21 c n","P -2n 2a","33","","","","- Na O6 Se2 Y -","- Na O6 Se2 Y -","- Na4 O24 Se8 Y4 -","4","1","","Morris, R. E.; Hriljac, J. A.; Cheetham, A. K.","Synthesis and crystal structures of two novel selenites, NaY(SeO3)2 and NaLa(SeO3)2","Acta Crystallographica, Section C","1990","46","","2013","2017","10.1107/S0108270190002396","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:04",""
"9012906","7.178","","11.473","","30.39","","90","","90","","90","","2502.71","","","","","","","","","","","","Shinkolobwe mine, Shaba, southern Congo","3","P 21 c n","P -2n 2a","33","","","Ianthinite","- H22.62 O27 U6 -","- H21 O27 U6 -","- H83.9999 O108 U24 -","4","1","","Burns, P. C.; Finch, R. J.; Hawthorne, F. C.; Miller, M. L.; Ewing, R. C.","The crystal structure of ianthinite, [U4+2(UO2)4O6(OH)4](H2O)5: a possible phase for Pu4+ incorporation during the oxidation of spent nuclear fuel","Journal of Nuclear Materials","1997","249","","199","206","10.1016/S0022-3115(97)00212-2","","","","","","","","","","","","","","","","","","","","","has coordinates","285095","2023-07-08","07:47:59",""
"9013660","9.039","","8.695","","5.089","","90","","90","","90","","399.965","","","","","","","","0","","","","theoretical structure","3","P 21 c n","","","","","","- Mg O3 Si -","- Mg O3 Si -","- Mg8 O24 Si8 -","8","2","","Jahn, S.; Martonak, R.","Phase behavior of protoenstatite at high pressure studied by atomistic simulations Locality: theoretical structure Note: modelled high-pressure phase at P = 0 GPa","American Mineralogist","2009","94","","950","956","10.2138/am.2009.3118","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""