# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-03T09:53:20+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'A e m 2' 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
"1553241","13.3249","0.0009","26.5982","0.0015","10.0862","0.0006","90","","90","","90","","3574.7","0.4","173","2","173","2","","","","","","","","3","A e m 2","A 2 -2b","39","","","","- C49 H34 Cl2 -","- C49 H32 Cl2 -","- C196 H128 Cl8 -","4","0.5","","Sisto, Thomas J.; Zakharov, Lev N.; White, Brittany M.; Jasti, Ramesh","Towards pi-extended cycloparaphenylenes as seeds for CNT growth: investigating strain relieving ring-openings and rearrangements.","Chemical science","2016","7","6","3681","3688","10.1039/c5sc04218f","","","1.54178","CuKα","","0.0809","0.075","","","0.2148","0.2231","","","","","","1.068","","","","has coordinates","233867","2020-10-21","18:00:00",""
"1564867","12.066","0.003","10.388","0.003","10.613","0.003","90","","90","","90","","1330.3","0.6","296","2","296","2","","","","","","","","6","A e m 2","A 2 -2b","39","","","","- C9 H21 Mo N3 O2 S -","- C9 H21 Mo N3 O2 S -","- C36 H84 Mo4 N12 O8 S4 -","4","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","","0.022","0.0217","","","0.0541","0.0544","","","","","","1.102","","","","has coordinates","269832","2021-10-07","07:34:23",""
"1570737","8.4068","0.0003","45.0015","0.0016","8.3314","0.0003","90","","90","","90","","3151.9","0.2","150","","150","","","","","","","","","7","A e m 2","A 2 -2b","39","","catena-[bis((4-chlorophenyl)methanaminium) tetrakis(m-iodo)-triodo-cesium-di-germanium]","","- C14 H18 Cl2 Cs Ge2 I7 N2 -","- C14 H18 Cl2 Cs Ge2 I7 N2 -","- C56 H72 Cl8 Cs4 Ge8 I28 N8 -","4","0.5","","Morteza Najarian, Amin; Dinic, Filip; Chen, Hao; Sabatini, Randy; Zheng, Chao; Lough, Alan J.; Maris, Thierry; Saidaminov, Makhsud I.; Garcia de Arquer, F. Pelayo; Voznyy, Oleksandr; Hoogland, Sjoerd; Sargent, Edward H.","Homomeric Chains of intermolecular bonds scaffold octahedral germanium perovskites","Nature","2023","620","","328","335","10.1038/s41586-023-06209-y","","x-ray","1.34139","GaKα","","0.07","0.0565","","","0.1494","0.1603","","","","","","1.12","","","","has coordinates","288972","2024-01-09","19:19:07",""
"2021674","7.098","0.003","42.72","0.02","6.135","0.003","90","","90","","90","","1860.3","1.5","120","","120","","","","","","","","","4","A e m 2","A 2 -2b","39","","2,5-Bis[3-(4-bromophenyl)prop-2-yn-1-ylidene]cyclopentanone","","- C23 H14 Br2 O -","- C23 H14 Br2 O -","- C92 H56 Br8 O4 -","4","0.5","JX3023","Eugenia D. Voronova; Alexander A. Golovanov; Ivan S. Odin; Maksim A. Anisimov; Pavel V. Dorovatovskii; Yan V. Zubavichus; Anna V. Vologzhanina","Peculiarities of supramolecular organization of cyclic ketones with vinylacetylene fragments","Acta Crystallographica, Section C","2018","74","12","1674","1683","10.1107/S2053229618015838","","","0.71073","MoKα","","0.0966","0.0635","","","0.1478","0.1649","","","","","","0.969","","","","has coordinates,has Fobs","216070","2020-10-21","18:00:00",""
"2243832","10.2045","0.0006","6.1282","0.0004","9.7293","0.0006","90","","90","","90","","608.42","0.07","90","0.2","90","0.2","","","","","","","","4","A e m 2","A 2 -2b","39","3,6-Dihydroxypicolinic acid","3-Hydroxy-6-oxo-1,6-dihydropyridine-2-carboxylic acid","","- C6 H5 N O4 -","- C6 H5 N O4 -","- C24 H20 N4 O16 -","4","0.5","HB7975","Behrman, Edward J.; Parkin, Sean","Synthesis and crystal structures of 3,6-dihydroxypicolinic acid and its labile intermediate dipotassium 3-hydroxy-6-(sulfonatooxy)pyridine-2-carboxylate monohydrate","Acta Crystallographica Section E","2021","77","6","623","628","10.1107/S2056989021004904","","","1.54178","CuKα","","0.0246","0.0243","","","0.0669","0.0675","","","","","","1.109","","","","has coordinates,has disorder,has Fobs","265246","2021-05-15","04:50:04",""
"2311598","7.5981","0.0006","37.411","0.003","6.1991","0.0005","90","","90","","90","","1762.1","0.2","90","","90","","","","","","","","","4","A e m 2","A 2 -2b","39","","4,4'-Bis(4-bromophenyl)-1,1',3,3'-tetrathiafulvalene","","- C18 H10 Br2 S4 -","- C18 H10 Br2 S4 -","- C72 H40 Br8 S16 -","4","0.5","EB2019","Rigin, Sergei; Fonari, Marina","Crystal structure of 4,4'-bis-(4-bromo-phen-yl)-1,1',3,3'-tetra-thia-fulvalene.","Acta crystallographica. Section E, Crystallographic communications","2019","75","Pt 8","1195","1198","10.1107/S2056989019009952","","","0.71073","MoKα","","0.0182","0.0171","","","0.0404","0.0407","","","","","","1.09","","","","has coordinates","246008","2020-10-21","18:00:00",""
"3000529","3.9924453","","4.855366","","8.4194306","","90","","90","","90","","163.209","","","","","","","","","","","","","3","A e m 2","A 2 -2b","","","","","- Ca H18 Li2 -","","","","","","Morgan Redington","","To be published in Chemistry of Materials","","","","","","","","","","","","","","","","","","","","","","","","","","","","291933","2024-05-17","14:44:53","2024-11-17"
"4133782","10.13686","0.00018","27.9904","0.0005","29.413","0.0007","90","","90","","90","","8345.5","0.3","179.99","0.1","179.99","0.1","","","","","","","","6","A e m 2","A 2 -2b","39","","","","- C82 H120 K2 N4 O3 Sc2 -","- C82 H120 K2 N4 O3 Sc2 -","- C328 H480 K8 N16 O12 Sc8 -","4","0.5","","Lv, Ze-Jie; Huang, Zhe; Shen, Jinghang; Zhang, Wen-Xiong; Xi, Zhenfeng","Well-Defined Scandacyclopropenes: Synthesis, Structure, and Reactivity.","Journal of the American Chemical Society","2019","141","51","20547","20555","10.1021/jacs.9b11631","","x-ray","0.71073","MoKα","","0.1094","0.104","","","0.2451","0.2549","","","","","","1.185","","","","has coordinates,has disorder","246547","2020-10-21","18:00:00",""
"4321352","7.0174","0.0014","11.401","0.002","10.925","0.002","90","","90","","90","","874.1","0.3","223","2","223","2","","","","","","","","6","A e m 2","A 2 -2b","39","","","","- C4 H12 F N O4 Os -","- C4 H12 F N O4 Os -","- C16 H48 F4 N4 O16 Os4 -","4","0.5","","Michael Gerken; David A. Dixon; Gary J. Schrobilgen","The OsO4F-, OsO4F22-, and OsO3F3- Anions, Their Study by Vibrational and NMR Spectroscopy and Density Functional Theory Calculations, and the X-ray Crystal Structures of [N(CH3)4][OsO4F] and [N(CH3)4][OsO3F3]","Inorganic Chemistry","2000","39","","4244","4255","10.1021/ic000259i","","","0.56086","AgKα","","0.0301","0.0282","","0.0754","0.0748","","","","1.135","1.156","1.156","","","","","has coordinates","270822","2021-11-23","08:36:48",""
"4517089","7.1411","0.0007","12.8457","0.0012","14.2823","0.0014","90","","90","","90","","1310.2","0.2","150","2","150","2","","","","","","","","6","A e m 2","A 2 -2b","39","","","","- C9 H14 Ag2 N3 O4 P -","- C9 H14 Ag2 N3 O4 P -","- C36 H56 Ag8 N12 O16 P4 -","4","0.5","","Jaros, Sabina W.; Guedes da Silva, M. Fátima C.; Florek, Magdalena; Oliveira, M. Conceição; Smoleński, Piotr; Pombeiro, Armando J. L.; Kirillov, Alexander M.","Aliphatic Dicarboxylate Directed Assembly of Silver(I) 1,3,5-Triaza-7-phosphaadamantane Coordination Networks: Topological Versatility and Antimicrobial Activity","Crystal Growth & Design","2014","14","11","5408","","10.1021/cg500557r","","","0.71073","MoKα","","0.0246","0.0237","","","0.0563","0.0569","","","","","","1.089","","","","has coordinates","239736","2020-10-21","18:00:00",""
"7233695","8.2257","0.0006","23.5398","0.0018","8.2544","0.0006","90","","90","","90","","1598.3","0.2","298","2","298","2","","","","","","","","4","A e m 2","A 2 -2b","39","","","","- Bi I5 O15 Rb2 -","- Bi I5 O15 Rb2 -","- Bi4 I20 O60 Rb8 -","4","0.5","","Yin Huang; Xianggao Meng; Pifu Gong; Lei Yang; Zheshuai Lin; Xingguo Chen; Jingui Qin","A2BiI5O15 (A = K+ or Rb+): two new promising nonlinear optical materials containing [I3O9]3- bridging anionic groups","Journal of Materials Chemistry C","2014","2","","4057","4062","10.1039/C4TC00264D","","","0.71073","MoKα","","0.0401","0.0397","","","0.1095","0.1099","","","","","","1.067","","","","has coordinates","218046","2020-10-21","18:00:00",""
"7233696","8.2115","0.0005","23.2072","0.0015","8.1977","0.0005","90","","90","","90","","1562.2","0.17","298","2","298","2","","","","","","","","4","A e m 2","A 2 -2b","39","","","","- Bi I5 K2 O15 -","- Bi I5 K2 O15 -","- Bi4 I20 K8 O60 -","4","0.5","","Yin Huang; Xianggao Meng; Pifu Gong; Lei Yang; Zheshuai Lin; Xingguo Chen; Jingui Qin","A2BiI5O15 (A = K+ or Rb+): two new promising nonlinear optical materials containing [I3O9]3- bridging anionic groups","Journal of Materials Chemistry C","2014","2","","4057","4062","10.1039/C4TC00264D","","","0.71073","MoKα","","0.0169","0.0169","","","0.0418","0.0419","","","","","","1.058","","","","has coordinates","218047","2020-10-21","18:00:00",""
"7244917","17.5983","0.0004","24.5934","0.0003","18.2648","0.0002","90","","90","","90","","7905","0.2","100.01","0.1","100.01","0.1","","","","","","","","5","A e m 2","A 2 -2b","39","ZBM","Zn(BPDC)Mel.Mel","","- C20 H22 N12 O4 Zn -","- C13.3333 H8 N8 O2.66667 Zn0.666667 -","- C160 H96 N96 O32 Zn8 -","12","1.5","","Fu, Xiaochen; Sale, Matthew; Ding, Bowen; Lewis, William; Silvester, Debbie S.; Ling, Chris D.; D'Alessandro, Deanna Michelle","Hydrogen-Bonding 2D Coordination Polymer for Enzyme-Free Electrochemical Glucose Sensing","CrystEngComm","2022","","","","","10.1039/D2CE00240J","","","1.54178","CuKα","","0.0482","0.0461","","","0.1255","0.1271","","","","","","1.036","","","","has coordinates,has disorder","275381","2022-05-12","22:41:53",""
"7702880","4.5498","0.0004","26.313","0.0026","18.0718","0.0018","90","","90","","90","","2163.5","0.4","296","","296","","","","","","","","","5","A e m 2","A 2 -2b","39","","","","- C18 H18 Au Cl5 N2 -","- C18 H18 Au Cl5 N2 -","- C72 H72 Au4 Cl20 N8 -","4","0.5","","Alesso, Giuseppe; Cinellu, Maria Agostina; Stoccoro, Sergio; Zucca, Antonio; Minghetti, Giovanni; Manassero, Carlo; Rizzato, Silvia; Swang, Ole; Ghosh, Manik Kumer","Gold(III) six-membered N^C^N pincer complexes: synthesis, structure, reactivity and theoretical calculations.","Dalton transactions (Cambridge, England : 2003)","2010","39","42","10293","10304","10.1039/c0dt00705f","","","0.71073","Mo-Kα","","","","","","","","","","0.962","0.962","0.962","","","","","has coordinates","288246","2023-12-12","10:54:35",""
"7702900","16.15","0.004","64.37","0.008","11.3327","0.0012","90","","90","","90","","11781","3","100","2","100","2","","","","","","","","7","A e m 2","A 2 -2b","39","","Dichloro(1,4,10,13-tetraoxa-7,16-dithiacyclooctadecane)scandium(III) tetrachloroferrate","","- C12 H24 Cl6 Fe O4 S2 Sc -","- C12 H19.2 Cl6 Fe O4 S2 Sc -","- C240 H384 Cl120 Fe20 O80 S40 Sc20 -","20","2.5","","Champion, Martin J. D.; Farina, Paolo; Levason, William; Reid, Gillian","Trivalent scandium, yttrium and lanthanide complexes with thia-oxa and selena-oxa macrocycles and crown ether coordination.","Dalton transactions (Cambridge, England : 2003)","2013","42","36","13179","13189","10.1039/c3dt51405f","","","0.71073","MoKα","","0.1288","0.0963","","","0.2292","0.2517","","","","","","1.046","","","","has coordinates","244416","2020-10-21","18:00:00",""
"7706027","8.6326","0.0005","22.3707","0.0016","16.5568","0.001","90","","90","","90","","3197.4","0.4","150","","150","","","","","","","","","8","A e m 2","A 2 -2b","39","[Ni(Py5OH)Cl]PF6","","","- C27 H21 Cl F6 N5 Ni O2 P -","- C27 H21 Cl F6 N5 Ni O2 P -","- C108 H84 Cl4 F24 N20 Ni4 O8 P4 -","4","0.5","","Boniolo, Manuel; Chernev, Petko; Cheah, Mun Hon; Heizmann, Philipp A.; Huang, Ping; Shylin, Sergii I.; Salhi, Nessima; Hossain, Md Kamal; Gupta, Arvind K.; Messinger, Johannes; Thapper, Anders; Lundberg, Marcus","Electronic and geometric structure effects on one-electron oxidation of first-row transition metals in the same ligand framework.","Dalton transactions (Cambridge, England : 2003)","2021","50","2","660","674","10.1039/d0dt03695a","","","0.71073","MoKα","","0.0444","0.0362","","","0.0761","0.0797","","","","","","1.017","","","","has coordinates","261668","2021-02-04","23:13:58",""
"8104544","8.354","0.001","21.519","0.004","10.24","0.001","90","","90","","90","","1840.8","0.4","","","20","","","","100","","","","","4","A e m 2","A 2 -2b","39","hemimorphite low T form 20 K","","Zn4Si2O7(OH)2H2O","- H4 O10 Si2 Zn4 -","- H4 O10 Si2 Zn4 -","- H32 O80 Si16 Zn32 -","8","1","","Libowitzky, E.; Schultz, A.J.; Young, D.M.","The low-temperature structure and phase transition of hemimorphite, Zn4Si2O7(OH)2.H2O","Zeitschrift fur Kristallographie","1998","213","","659","668","","","","","","","","","","","","","","","","","","","","","","has coordinates","244922","2020-10-21","18:00:00",""
"9008139","5.99","","15.05","","4.94","","90","","90","","90","","445.339","","","","","","","","","","","","","4","A e m 2","A 2 -2b","39","","","","- Ge1.5 Li2 O5 Si0.5 -","- Ge1.5 Li2 O5 Si0.5 -","- Ge6 Li8 O20 Si2 -","4","0.5","","Vollenkle, H.; Wittmann, A.; Nowatny, H.","Die kristallstruktur von Li2(Si0.25Ge0.75)2O5","Zeitschrift fur Kristallographie","1968","126","","37","45","","","","","","","","","","","","","","","","","","","","","","has coordinates","291455","2024-05-02","11:21:05",""
"9013141","11.602","","16.461","","5.523","","90","","90","","90","","1054.79","","","","","","","","","","","","","3","A e m 2","A 2 -2b","39","","","Smirnite","- Bi2 O5 Te -","- Bi2 O5 Te -","- Bi16 O40 Te8 -","8","1","","Mercurio, D.; El Farissi, M.; Frit, B.; Goursat, P.","Etude structurale et densification d'un nouveau materiau piezoelectrique: Bi2TeO5 Locality: synthetic","Materials Chemistry and Physics","1983","9","","467","476","10.1016/0254-0584(83)90073-1","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:48",""