# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-23T22:54:10+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P b a 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
"1000162","12.75","0.002","12.637","0.002","3.986","0.002","90","","90","","90","","642.2","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","Potassium iron fluoride (0.6/1/3)","","- F3 Fe K0.6 -","- F3 Fe K0.6 -","- F30 Fe10 K6 -","10","2.5","","Hardy, A.-M.; Hardy, A.; Ferey, G.","Structure cristalline du bronze pseudo-quadratique K~0.6~ Fe F~3~: Transition pyrochlore-quadratique pour les composes K M M'~6~","Acta Crystallographica B (24,1968-38,1982)","1973","29","8","1654","1658","10.1107/S0567740873005200","","","","","","0.107","","","","","","","","","","","","","","","has coordinates","188477","2020-10-21","18:00:00",""
"1515774","14.953","0.002","20.106","0.003","11.2381","0.0018","90","","90","","90","","3378.7","0.9","125","2","125","2","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C46 H74 B2 Ga3 I3 N14 S6 -","- C46 H74 B2 Ga3 I3 N14 S6 -","- C92 H148 B4 Ga6 I6 N28 S12 -","2","0.5","","Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G.; Parkin, Gerard","Tris(2-mercapto-1-tert-butylimidazolyl)hydroborato gallium derivatives: synthesis of di- and trigallium compounds in a sulfur-rich coordination environment","Chemical Science","2010","1","2","210","","10.1039/c0sc00145g","","","0.71073","MoKα","","0.0537","0.0378","","","0.0979","0.1061","","","","","","1.052","","","","has coordinates","301776","2025-08-18","14:47:48",""
"1517296","11.2987","0.0007","14.6667","0.0009","8.2144","0.0005","90","","90","","90","","1361.25","0.14","123","2","123","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C28 H30 N4 O6 Zn -","- C28 H30 N4 O6 Zn -","- C56 H60 N8 O12 Zn2 -","2","0.5","","He, Chun-Ting; Liao, Pei-Qin; Zhou, Dong-Dong; Wang, Bao-Ying; Zhang, Wei-Xiong; Zhang, Jie-Peng; Chen, Xiao-Ming","Visualizing the distinctly different crystal-to-crystal structural dynamism and sorption behavior of interpenetration-direction isomeric coordination networks","Chem. Sci.","2014","5","12","4755","","10.1039/C4SC01505C","","","0.71073","MoKα","","0.0588","0.0559","","","0.1237","0.1253","","","","","","1.032","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1518890","20.9864","0.0005","26.4023","0.0006","3.98755","0.00009","90","","90","","90","","2209.46","0.09","100","2","100","2","","","","","","","","3","P b a 2","P 2 -2ab","32","","","","- Mo7.62 O29.23 V2.38 -","- Mo7.625 O29.23 V2.3745 -","- Mo30.5 O116.92 V9.498 -","4","1","","Ishikawa, Satoshi; Kobayashi, Daichi; Konya, Takeshi; Ohmura, Shunpei; Murayama, Toru; Yasuda, Nobuhiro; Sadakane, Masahiro; Ueda, Wataru","Redox Treatment of Orthorhombic Mo29V11O112and Relationships between Crystal Structure, Microporosity and Catalytic Performance for Selective Oxidation of Ethane","The Journal of Physical Chemistry C","2015","119","13","7195","","10.1021/jp512848w","","","0.83077","Synchrotron","","0.0413","0.0351","","","0.079","0.0832","","","","","","1.049","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1527628","12.516","","37.14","","3.922","","90","","90","","90","","1823.12","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","Bi3 Nb17 O47","","- Bi2.76 Nb17 O47 -","- Bi2.76 Nb17 O47 -","- Bi5.52 Nb34 O94 -","2","0.5","","Keve, E.T.; Skapski, A.C.","Bi3 Nb17 O47: A potentially ferroelectric crystal structure of the tungsten bronze type","Journal of the Chemical Society A: Inorganic, Physical, Theoretical (1966-1971)","1971","1971","","1280","1286","","","","","","","","","","","","","","","","","","","","","","has coordinates","149300","2020-10-21","18:00:00",""
"1529369","10.353865","0.000061","10.384128","0.000064","10.656947","0.000066","90","","90","","90","","1145.79","0.012","300","","300","","","","","","","","","3","P b a 2","P 2 -2ab","32","","","","- Mo3 O12 Tb2 -","- Mo3 O12 Tb2 -","- Mo12 O48 Tb8 -","4","1","","V.V. Atuchin; A.S. Aleksandrovsky; O.D. Chimitova; A.S. Krylov; M.S. Molokeev; B.G. Bazarov; J.G. Bazarova; Zhiguo Xia","Synthesis and spectroscopic properties of multiferroic b'-Tb2(MoO4)3","Optical Materials","2014","36","10","1631","1635","10.1016/j.optmat.2013.12.008","powder diffraction","x-ray","1.5406","CuKα~1~~2~","","","","","","","","","0.726","1.695","","","","","","","has coordinates,has Fobs","205493","2020-10-21","18:00:00",""
"1529519","10.3656","","10.3876","","10.6471","","90","","90","","90","","1146.41","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","Tb2 (Mo O4)3","","- Mo3 O12 Tb2 -","- Mo3 O12 Tb2 -","- Mo12 O48 Tb8 -","4","1","","Abrahams, S.C.; Bernstein, J.L.; Svensson, C.","Ferroelectric-ferroelastic Tb2 (Mo O4)3. Crystal structure temperature dependence from 298 K through the transition at 436 K to the antiferroelectric-paraelastic phase at 523 K","Journal of Chemical Physics","1980","72","","4278","4285","","","","","","","","","","","","","","","","","","","","","","has coordinates","153951","2020-10-21","18:00:00",""
"1530371","22.36","","12.181","","3.832","","90","","90","","90","","1043.71","","","","","","","","","","","","","4","P b a 2","P 2 -2ab","32","","Ba3.75 Pr9.5 Ti18 O54","","- Ba3.75 O54 Pr9.5 Ti18 -","- Ba3.7 O54 Pr9.5 Ti18 -","- Ba3.7 O54 Pr9.5 Ti18 -","1","0.25","","Matveeva, R.G.; Ilyushchenko, L.S.; Varfolomeev, M.B.","Refinement of the composition and crystal structure of Ba3.75 Pr9.5 Ti18 O54","Zhurnal Neorganicheskoi Khimii","1984","29","","31","34","","","","","","","","","","","","","","","","","","","","","","has coordinates","155456","2020-10-21","18:00:00",""
"1530485","11.34","","11.34","","4.64","","90","","90","","90","","596.684","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","","","- Ca2 Ge7 O16 -","- Ca2 Ge7 O16 -","- Ca4 Ge14 O32 -","2","0.5","","Nevskii, N.N.; Ilyukhin, V.V.; Ivanova, L.I.; Belov, N.V.","Crystal structure of calcium germanate Ca2 Ge2 (Ge O4) (Ge4 O12)","Doklady Akademii Nauk SSSR","1979","245","","110","113","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1531648","10.3858","","10.4186","","10.7004","","90","","90","","90","","1157.84","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","Gd2 (Mo O4)3","","- Gd2 Mo3 O12 -","- Gd2 Mo3 O12 -","- Gd8 Mo12 O48 -","4","1","","Keve, E.T.; Abrahams, S.C.; Bernstein, J.L.","Ferroelectric ferroelastic paramagnetic beta-Gd2 (Mo O4)3 crystal structure of the transition-metal molybdates and tungstates. VI","Journal of Chemical Physics","1971","54","","3185","3194","","","","","","","","","","","","","","","","","","","","","","has coordinates","157170","2020-10-21","18:00:00",""
"1534297","12.872","","12.872","","9.102","","90","","90","","90","","1508.1","","","","","","","","","","","","","7","P b a 2","P 2 -2ab","32","","(Na4.5 K1.1 Ca2.4) (Si6 Al6 O24) (S O4)2","","- Al6 Ca2.4 K1.1 Na4.5 O32 S2 Si6 -","- Al6 Ca2.4 K1.1 Na4.5 O32 S2 Si6 -","- Al12 Ca4.8 K2.2 Na9 O64 S4 Si12 -","2","0.5","","Bolotina, N.B.; Rastsvetaeva, R.K.; Sapozhnikov, A.N.; Kashaev, A.A.","Twin orthorhombic structure of hauyne from Sakrogano (Italy)","Kristallografiya","2003","48","","981","985","","","","","","","","","","","","","","","","","","","","","","has coordinates","160851","2020-10-21","18:00:00",""
"1534376","12.364","","36.992","","3.955","","90","","90","","90","","1808.9","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","","","- Na13 Nb35 O94 -","- Na13 Nb35 O94 -","- Na13 Nb35 O94 -","1","0.25","","Craig, D.C.; Stephenson, N.C.","The structure of the bronze Na13 Nb35 O94 and the geometry of ferroelectric domains","Journal of Solid State Chemistry","1971","3","","89","100","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1540782","21.615","","19.632","","3.9515","","90","","90","","90","","1676.8","","","","","","","","","","","","","2","P b a 2","P 2 -2ab","32","","","","- Mo15.39 O47 -","- Mo15.39 O47 -","- Mo30.78 O94 -","2","0.5","","Yamazoe, N.; Ekstroem, T.; Kihlborg, L.","Structural effects of vanadium substitution in Mo17 O47","Acta Chemica Scandinavica, Series A: (28,1974-)","1975","29","","404","408","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1541092","15.9","","11.416","","4.18","","90","","90","","90","","758.73","","","","","","","","","","","","","4","P b a 2","P 2 -2ab","32","","((Cl3 P)2 N) (Mo N Cl4)","","- Cl10 Mo N2 P2 -","- Cl10 Mo N2 P2 -","- Cl20 Mo2 N4 P4 -","2","0.5","","Patt-Siebel, U.; Mueller, U.; Khabou, A.; Dehnicke, K.","(Cl3 P N P Cl3) (Mo N Cl4), eine Verbindung mit strangartig assoziierten Anionen","Zeitschrift fuer Anorganische und Allgemeine Chemie","1989","569","","91","96","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1541269","15.984","","11.412","","4.151","","90","","90","","90","","757.181","","","","","","","","","","","","","5","P b a 2","P 2 -2ab","32","","((Cl3 P)2 N) (Mo O Cl4)","","- Cl10 Mo N O P2 -","- Cl10 Mo N O P2 -","- Cl20 Mo2 N2 O2 P4 -","2","0.5","","Mueller, U.; Conradi, E.; Dehnicke, K.; Patt-Siebel, U.; Khabou, A.; Kersting, M.; Schmidt, I.","Spektroskopische und kristallographische Charakterisierung von (Cl3 P N P Cl3) (Mo O Cl4) und die Kristallstruktur von (Cl3 P N P Cl3) (Mo Cl6)","Zeitschrift fuer Anorganische und Allgemeine Chemie","1988","560","","93","104","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1541705","24.211","","7.153","","7.322","","90","","90","","90","","1268.03","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","K3 Sb5 O14","","- K3 O14 Sb5 -","- K3 O14 Sb5 -","- K12 O56 Sb20 -","4","1","","Aurivillius, B.","On the crystal structure of K3 Sb5 O14","Arkiv foer Kemi","1966","25","","505","514","","","","","","","","","","","","","","","","","","","","","","has coordinates","173143","2020-10-21","18:00:00",""
"1543557","18.228","0.002","18.281","0.002","14.9489","0.0019","90","","90","","90","","4981.4","1","110","2","110","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C88 H106 N8 O37 Zn2 -","- C88 H106 N8 O37 Zn2 -","- C176 H212 N16 O74 Zn4 -","2","0.5","","Jin-Xiang Chen; Wei-Er Lin; Ming Chen; Fu-Chang Que; Lei Tao; Xue-Lan Cen; Yang-Ming Zhou; Wen-Hua Chen","Synthesis and DNA photocleaving activities of ancillary ligand-containing zinc complexes of quaternized carboxylates","Inorganica Chimica Acta","2014","","","195","201","10.1016/j.ica.2013.09.033","","","0.71073","MoKα","","0.0984","0.095","","","0.1497","0.1519","","","","","","1.136","","","","has coordinates","211137","2020-10-21","18:00:00",""
"1545751","25.3293","0.0007","20.1695","0.0005","23.6895","0.0006","90","","90","","90","","12102.5","0.5","150","2","150","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","","","- C67 H80 N2 O10 -","- C67 H80 N2 O10 -","- C536 H640 N16 O80 -","8","2","","li, zhengtao; Xing, Hao; Shi, Bingbing","Two novel supramolecular metallogels constructed by platinum(II) coordination and pillar[5]arene-based host‒guest interactions","Polym. Chem.","2017","","","","","10.1039/C7PY00280G","","","0.71073","MoKα","","0.1727","0.0889","","","0.2365","0.3001","","","","","","1.015","","","","has coordinates","195484","2020-10-21","18:00:00",""
"1555956","18.9446","0.0005","24.3426","0.0006","6.2244","0.0002","90","","90","","90","","2870.45","0.14","147","2","147","2","","","","","","","","3","P b a 2","P 2 -2ab","32","","","","- C21 H16 O -","- C21 H16 O -","- C168 H128 O8 -","8","2","","Yoon, Hyung; Lossouarn, Alexis; Landau, Felicitas; Lautens, Mark","Pd-Catalyzed Spirocyclization via C-H Activation and Benzyne Insertion.","Organic letters","2016","18","24","6324","6327","10.1021/acs.orglett.6b03213","","","1.54178","CuKα","","0.032","0.0278","","","0.0668","0.0693","","","","","","1.052","","","","has coordinates","301780","2025-08-18","21:43:34",""
"1556573","15.4343","0.0005","16.0851","0.0005","8.1341","0.0002","90","","90","","90","","2019.39","0.1","223","2","223","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","","","- C21 H21 Br O6 -","- C21 H21 Br O6 -","- C84 H84 Br4 O24 -","4","1","","Wang, Weihong; Park, Chanyoon; Oh, Eunseok; Sung, Youjung; Lee, Jusung; Park, Kyu-Hyung; Kang, Heonjoong","Benzophenone Compounds, from a Marine-Derived Strain of the Fungus <i>Pestalotiopsis neglecta</i>, Inhibit Proliferation of Pancreatic Cancer Cells by Targeting the MEK/ERK Pathway.","Journal of natural products","2019","82","12","3357","3365","10.1021/acs.jnatprod.9b00646","","","0.71073","MoKα","","0.0655","0.0379","","","0.0732","0.0834","","","","","","1.052","","","","has coordinates","301780","2025-08-18","21:43:35",""
"1557599","10.51","0.002","12.234","0.002","4.666","0.0009","90","","90","","90","","599.95","0.19","293","2","293","2","","","","","","","","5","P b a 2","P 2 -2ab","32","BSA@ZIF-C","","","- C9 H10 N4 O3 Zn2 -","- C9 H10 N4 O3 Zn2 -","- C18 H20 N8 O6 Zn4 -","2","0.5","","Huang, Zhehao; Ge, Meng; Carraro, Francesco; Doonan, Christian; Falcaro, Paolo; Zou, Xiaodong","Can 3D electron diffraction provide accurate atomic structures of metal-organic frameworks?","Faraday discussions","2021","225","","118","132","10.1039/d0fd00015a","","","0.0251","electron","","0.2246","0.1559","","","0.3731","0.4535","","","","","","1.272","","","","has coordinates","261706","2021-02-04","23:21:40",""
"1562916","8.8864","0.0018","12.764","0.003","5.0843","0.001","90","","90","","90","","576.7","0.2","293","2","293","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- Ba2 F5 O8 Si2 Y3 -","- Ba2 F5 O8 Si2 Y3 -","- Ba4 F10 O16 Si4 Y6 -","2","0.5","","McMillen, Colin D.; Emirdag-Eanes, Mehtap; Stritzinger, Jared T.; Kolis, Joseph W.","Hydrothermal synthesis of new rare earth silicate fluorides: A novel class of polar materials","Journal of Solid State Chemistry","2012","195","","155","160","10.1016/j.jssc.2012.02.057","","","0.71073","MoKα","","0.0286","0.0273","","","0.0601","0.0606","","","","","","1.124","","","","has coordinates","265547","2021-05-27","08:33:38",""
"1562959","11.5754","0.0002","16.1852","0.0003","8.6096","0.0002","90","","90","","90","","1613.01","0.06","298","2","298","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C6 H20 N O13 Pr S -","- C6 H8 N O13 Pr S -","- C24 H32 N4 O52 Pr4 S4 -","4","1","","Zhuang, Gui-lin; Chen, Wu-lin; Zheng, Jun; Yu, Hui-you; Wang, Jian-guo","N-(sulfoethyl) iminodiacetic acid-based lanthanide coordination polymers: Synthesis, magnetism and quantum Monte Carlo studies","Journal of Solid State Chemistry","2012","192","","284","288","10.1016/j.jssc.2012.04.031","","","0.71073","MoKα","","0.0299","0.0249","","","0.0615","0.0651","","","","","","1.035","","","","has coordinates","265584","2021-05-28","09:55:24",""
"1562960","11.5413","0.0004","16.1248","0.0005","8.5949","0.0003","90","","90","","90","","1599.52","0.09","298","2","298","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C6 H20 N Nd O13 S -","- C6 H8 N Nd O13 S -","- C24 H32 N4 Nd4 O52 S4 -","4","1","","Zhuang, Gui-lin; Chen, Wu-lin; Zheng, Jun; Yu, Hui-you; Wang, Jian-guo","N-(sulfoethyl) iminodiacetic acid-based lanthanide coordination polymers: Synthesis, magnetism and quantum Monte Carlo studies","Journal of Solid State Chemistry","2012","192","","284","288","10.1016/j.jssc.2012.04.031","","","0.71073","MoKα","","0.0338","0.0296","","","0.0748","0.0784","","","","","","1.109","","","","has coordinates","265584","2021-05-28","09:55:24",""
"1575880","13.5292","0.0013","25.354","0.002","3.386","0.0003","90","","90","","90","","1161.46","0.18","100","","100","","","","","","","","","5","P b a 2","P 2 -2ab","32","","Na-TNPG","","- C6 H4 N3 Na3.05 O11 -","- C6 H4 N3 Na3.05 O11 -","- C24 H16 N12 Na12.2 O44 -","4","1","","Karak, Shayan; Khata, Soubhik; Ahmad, Shamim; Yadav, Abhishek Kumar; AlMasoud, Najla; Alomar, Taghrid S.; Dharavath, Srinivas; Reddy, C. Malla; Banerjee, Rahul","Tunable mechanics and energetics in structurally diverse TNPG-based metal organic networks.","Chemical science","2025","16","45","21508","21517","10.1039/d5sc04870b","","","0.71073","MoKα","","0.0626","0.0617","","","0.143","0.1437","","","","","","1.0558","","","","has coordinates","303666","2025-11-29","18:42:47",""
"2021032","13.711","0.0014","19.1598","0.0019","8.9327","0.0008","90","","90","","90","","2346.6","0.4","296","2","296","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","<i>catena</i>-Poly[[diaquacopper(II)-μ-1,6-bis(1<i>H</i>-1,2,4-triazol-1-yl)hexane-κ^2^<i>N</i>^4^:<i>N</i>^4'^] bis(3-amino-4-carboxybenzenesulfonate) dihydrate]","","- C34 H52 Cu N14 O14 S2 -","- C34 H52 Cu N14 O14 S2 -","- C68 H104 Cu2 N28 O28 S4 -","2","0.5","OV3107","Li, Peng-Cheng; Zhang, Kou-Lin","A new copper(II) supramolecular coordination polymer and a dinuclear compound with multifunctional 2-amino-5-sulfobenzoic acid and flexible N-donor ligands: synthesis, structure and characterization","Acta Crystallographica Section C","2018","74","3","","","10.1107/S2053229618002474","","","0.71073","MoKα","","0.0456","0.0344","","","0.0858","0.0906","","","","","","1.032","","","","has coordinates,has Fobs","206577","2020-10-21","18:00:00",""
"2021759","12.28767","0.00011","13.972","0.00018","3.93043","0.00004","90","","90","","90","","674.789","0.013","293","2","293","2","","","","","","","synthesis","3","P b a 2","P 2 -2ab","32","divanillin","6,6'-Dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-dicarbaldehyde","","- C16 H14 O6 -","- C16 H14 O6 -","- C32 H28 O12 -","2","0.5","SK3715","Marcos R. Imer; Virginia Aldabalde; Silvina Pagola; Jacco van de Streek; Leopoldo Suescun","Four interpenetrating hydrogen-bonded three-dimensional networks in divanillin","Acta Crystallographica, Section C","2018","74","12","1768","1773","10.1107/S2053229618016200","powder diffraction","x-ray","1.5406","CuKα~1~","","","","","","","","","","2.3","","","","","","","has coordinates","301801","2025-08-19","09:44:30",""
"2101572","10.089","0.002","18.349","0.003","7.56","0.001","90","","90","","90","","1399.5","0.4","","","","","","","","","","","","5","P b a 2","P 2 -2ab","","","","","- C H8 F6 N4 Zr -","- C8 H64 F48 N32 Zr8 -","- C8 H64 F48 N32 Zr8 -","","","AN0526","Abrahams, S. C.; Mirsky, K.; Nielson, R. M.","Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2","Acta Crystallographica Section B","1996","52","5","806","809","10.1107/S0108768196004582","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101573","6.127","","12.016","","4.378","","90","","90","","90","","322.317","","","","","","","","","","","","","4","P b a 2","P 2 -2ab","","","","","- Ba0.6 Bi K0.4 O2.3 -","- Ba4 Bi4 O12 -","- Ba4 Bi4 O12 -","","","AN0526","Abrahams, S. C.; Mirsky, K.; Nielson, R. M.","Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2","Acta Crystallographica Section B","1996","52","5","806","809","10.1107/S0108768196004582","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2101574","15.984","0.002","11.412","0.002","4.151","0.001","90","","90","","90","","757.2","0.2","","","","","","","","","","","","5","P b a 2","P 2 -2ab","","","","","- Cl10 Mo N O P2 -","- Cl32 Mo4 N4 O2 P8 -","- Cl32 Mo4 N4 O2 P8 -","","","AN0526","Abrahams, S. C.; Mirsky, K.; Nielson, R. M.","Prediction of ferroelectricity in recent Inorganic Crystal Structure Database entries under space group <i>Pba</i>2","Acta Crystallographica Section B","1996","52","5","806","809","10.1107/S0108768196004582","","","0.71073","Mo","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2205429","9.833","0.003","25.403","0.004","5.1578","0.0019","90","","90","","90","","1288.4","0.6","298","2","298","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","di-n-butyldicinnamatotin(IV)","","- C26 H32 O4 Sn -","- C26 H32 O4 Sn -","- C52 H64 O8 Sn2 -","2","0.5","BV6014","Min Hong; Handong Yin; Daqi Wang","Di-<i>n</i>-butyldicinnamatotin(IV)","Acta Crystallographica Section E","2005","61","4","m746","m747","10.1107/S160053680500735X","","","0.71073","MoKα","","0.0703","0.0442","","","0.117","0.1375","","","","","","0.999","","","","has coordinates,has Fobs","176774","2020-10-21","18:00:00",""
"2212735","12.03","0.005","13.905","0.005","4.371","0.002","90","","90","","90","","731.2","0.5","293","2","293","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","2,2'-(Methylenedithio)bis(4,6-dimethylpyrimidine)","","- C13 H16 N4 S2 -","- C13 H16 N4 S2 -","- C26 H32 N8 S4 -","2","0.5","XU2193","Chen, Shi-Kun; Li, Lin; Tian, Lei; Wu, Jie-Ying","2,2'-(Methylenedithio)bis(4,6-dimethylpyrimidine)","Acta Crystallographica Section E","2007","63","3","o1126","o1127","10.1107/S1600536807004825","","","0.71069","MoKα","","0.039","0.032","","","0.085","0.089","","","","","","1.09","","","","has coordinates,has Fobs","176787","2020-10-21","18:00:00",""
"2212941","12.6534","0.0014","16.1729","0.0019","4.3244","0.0005","90","","90","","90","","884.95","0.18","223","2","223","2","","","","","","","","3","P b a 2","P 2 -2ab","32","","1,2,4-Triiodobenzene","","- C6 H3 I3 -","- C6 H3 I3 -","- C24 H12 I12 -","4","1","KP2084","Novak, Igor","1,2,4-Triiodobenzene","Acta Crystallographica Section E","2007","63","4","o1542","o1543","10.1107/S1600536807009130","","","0.71073","MoKα","","0.0372","0.0323","","","0.06","0.0621","","","","","","1.007","","","","has coordinates,has Fobs","301804","2025-08-19","12:25:36",""
"2218423","7.4595","0.0015","25.459","0.002","4.5938","0.0008","90","","90","","90","","872.4","0.2","298","2","298","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","2,2'-[1,1'-(Propane-1,3-diyldioxydinitrilo)diethylidyne]diphenol","","- C19 H22 N2 O4 -","- C19 H22 N2 O4 -","- C38 H44 N4 O8 -","2","0.5","HG2386","Dong, Wen-Kui; He, Xue-Ni; Zhong, Jin-Kui; Chen, Xiao; Yu, Tian-Zhi","2,2'-[1,1'-(Propane-1,3-diyldioxydinitrilo)diethylidyne]diphenol","Acta Crystallographica Section E","2008","64","6","o1098","","10.1107/S1600536808012701","","","0.71073","MoKα","","0.086","0.0524","","","0.1418","0.1623","","","","","","1.12","","","","has coordinates,has Fobs","176787","2020-10-21","18:00:00",""
"2224382","14.506","0.003","22.083","0.004","8.9439","0.0018","90","","90","","90","","2865.1","1","203","2","203","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","(<i>m</i>-Phenylenedimethylene)bis(triphenylphosphonium) bis[chlorido(pentafluorophenyl)aurate(I)] dichloromethane disolvate","","- C58 H42 Au2 Cl6 F10 P2 -","- C58 H42 Au2 Cl6 F10 P2 -","- C116 H84 Au4 Cl12 F20 P4 -","2","0.5","OM2280","Strasser, Christoph E.; Coetzee, Karolien; Cronje, Stephanie; Raubenheimer, Helgard G.","(<i>m</i>-Phenylenedimethylene)bis(triphenylphosphonium) bis[chlorido(pentafluorophenyl)aurate(I)] dichloromethane disolvate","Acta Crystallographica Section E","2009","65","12","m1499","","10.1107/S1600536809045474","","","0.71073","MoKα","","0.0335","0.0235","","","0.0491","0.0523","","","","","","1.033","","","","has coordinates,has Fobs","176789","2020-10-21","18:00:00",""
"2230062","18.505","0.009","27.012","0.013","7.63","0.004","90","","90","","90","","3814","3","296","2","296","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","<i>rac</i>-(1<i>R</i>,2<i>S</i>,6<i>R</i>,7<i>R</i>)-4-{[(1<i>E</i>)-(2-Chlorophenyl)methylidene]amino}-1-isopropyl-7-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione","","- C21 H23 Cl N2 O2 -","- C21 H23 Cl N2 O2 -","- C168 H184 Cl8 N16 O16 -","8","2","LD2006","Huang, Jian-Xin; Duan, Wen-Gui; Ma, Xian-Li; Mo, Qi-Jin; Liang, Yin-Hua","<i>rac</i>-(1<i>R</i>,2<i>S</i>,6<i>R</i>,7<i>R</i>)-4-{[(1<i>E</i>)-(2-Chlorophenyl)methylidene]amino}-1-isopropyl-7-methyl-4-azatricyclo[5.2.2.0^2,6^]undec-8-ene-3,5-dione","Acta Crystallographica Section E","2011","67","5","o1251","","10.1107/S1600536811013468","","","0.71073","MoKα","","0.1265","0.0593","","","0.109","0.1289","","","","","","0.993","","","","has coordinates,has Fobs","301806","2025-08-19","15:27:02",""
"2240542","7.368","0.0005","22.4243","0.0014","6.6148","0.0004","90","","90","","90","","1092.91","0.12","299","2","299","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","5,5'-Dibromo-3,3'-di-<i>tert</i>-butyl-6,6'-dimethylbiphenyl-2,2'-diol","","- C22 H28 Br2 O2 -","- C22 H28 Br2 O2 -","- C44 H56 Br4 O4 -","2","0.5","SU5104","Obata, Rika; Ohba, Shigeru; Einaga, Yasuaki; Nishiyama, Shigeru","Crystal structure of 5,5'-dibromo-3,3'-di-<i>tert</i>-butyl-6,6'-dimethylbiphenyl-2,2'-diol","Acta Crystallographica Section E","2015","71","5","o278","o279","10.1107/S2056989015006313","","","0.71073","MoKα","","0.048","0.0314","","","0.0601","0.065","","","","","","1.06","","","","has coordinates,has Fobs","301807","2025-08-19","18:33:38",""
"4002088","10.41525","0.00001","10.44871","0.00001","10.73114","0.00001","90","","90","","90","","1167.83","0.0019","300","","300","","","","","","","","","3","P b a 2","P 2 -2ab","32","b'-Eu2 Mo3 O12","","","- Eu2 Mo3 O12 -","- Eu2 Mo3 O12 -","- Eu8 Mo12 O48 -","4","1","","Morozov, Vladimir A.; Raskina, Maria V.; Lazoryak, Bogdan I.; Meert, Katrien W.; Korthout, Katleen; Smet, Philippe F.; Poelman, Dirk; Gauquelin, Nicolas; Verbeeck, Johan; Abakumov, Artem M.; Hadermann, Joke","Crystal Structure and Luminescent Properties of R2‒xEux(MoO4)3(R = Gd, Sm) Red Phosphors","Chemistry of Materials","2014","26","24","7124","","10.1021/cm503720s","powder diffraction","x-ray","0.39996","SynchrotronX-ray","","0.0343","0.032","","0.0357","0.035","","","","1.55","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4026786","19.356","0.002","27.471","0.003","5.689","0.0007","90","","90","","90","","3025","0.6","293","2","293","2","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C29 H19 B Br4 F2 N2 S2 -","- C29 H19 B Br4 F2 N2 S2 -","- C116 H76 B4 Br16 F8 N8 S8 -","4","1","","Lijuan Jiao; Weidong Pang; Jinyuan Zhou; Yun Wei; Xiaolong Mu; Guifeng Bai; Erhong Hao","Regioselective Stepwise Bromination of Boron Dipyrromethene (BODIPY) Dyes","Journal of Organic Chemistry","2011","76","","9988","9996","10.1021/jo201754m","","","0.71073","MoKα","","0.1053","0.0691","","","0.1624","0.184","","","","","","1.039","","","","has coordinates","178446","2020-10-21","18:00:00",""
"4030824","12.425","0.002","12.484","0.009","3.977","0.002","90","","90","","90","","616.9","0.6","","","293","","","","","","","","","4","P b a 2","P 2 -2ab","32","","","","- Ba Na0.5 Nb2.5 O7.5 -","- Ba Na0.5 Nb2.5 O7.5 -","- Ba4 Na2 Nb10 O30 -","4","1","","Foulon, G.; Ferriol, M.; Brenier, A.; Boulon, G.; Lecocq, S.","Obtention of good quality B2NaNb3O15 crystals: growth, characterization and structure of Nd3+ -doped single-crystal fibres","European Journal of Solid State and Inorganic Chemistry","1996","33","","673","686","","","x-ray","0.71073","MoKα","","","0.0517","","","0.1569","","","","","","","","","","","has coordinates","178487","2020-10-21","18:00:00",""
"4083947","13.9813","0.0005","17.6592","0.0005","12.7224","0.0004","90","","90","","90","","3141.14","0.17","173","2","173","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","","","- C28 H92 B40 Si5 -","- C28 H92 B40 Si5 -","- C56 H184 B80 Si10 -","2","0.5","","Núñez, Rosario; González-Campo, Arántzazu; Viñas, Clara; Teixidor, Francesc; Sillanpää, Reijo; Kivekäs, Raikko","Boron-Functionalized Carbosilanes: Insertion of Carborane Clusters into Peripheral Silicon Atoms of Carbosilane Compounds","Organometallics","2005","24","26","6351","","10.1021/om050651+","","x-ray","0.71073","Mokα","","0.0922","0.0777","","","0.1952","0.2113","","","","","","1.054","","","","has coordinates,has disorder","178728","2020-10-21","18:00:00",""
"4102004","13.417","0.0011","17.6111","0.0014","8.6693","0.0007","90","","90","","90","","2048.5","0.3","293","2","293","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C22 H20 F N O4 S2 -","- C22 H20 F N O4 S2 -","- C88 H80 F4 N4 O16 S8 -","4","1","","Shuifa Qiu; Tao Xu; Juan Zhou; Yinlong Guo; Guosheng Liu","Palladium-Catalyzed Intermolecular Aminofluorination of Styrenes","Journal of the American Chemical Society","2010","132","","2856","2857","10.1021/ja909716k","","","0.71073","MoKα","","0.047","0.0426","","","0.0992","0.1015","","","","","","0.99","","","","has coordinates","301832","2025-08-20","14:35:13",""
"4107297","24.3532","0.0014","29.3664","0.0016","17.4082","0.001","90","","90","","90","","12449.7","1.2","110","2","110","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","","","- C117 H168.5 N23.5 O27 -","- C117 H165 N23.5 O27 -","- C468 H660 N94 O108 -","4","1","","Naoki Ousaka; Tomohiro Sato; Reiko Kuroda","Intramolecular Crosslinking of an Optically Inactive 310-Helical Peptide: Stabilization of Structure and Helix Sense","Journal of the American Chemical Society","2008","130","","463","465","10.1021/ja077857h","","","0.71073","MoKα","","0.117","0.0754","","","0.1708","0.1951","","","","","","1.034","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4107728","21.57","0.0008","22.1013","0.0008","10.0759","0.0003","90","","90","","90","","4803.4","0.3","93.1","","","","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C48 H128 Cl8 N28 Ni4 O54 -","- C48 H108 Cl8 N28 Ni4 O54 -","- C96 H216 Cl16 N56 Ni8 O108 -","2","0.5","","Ryosuke Miyake; Shohei Tashiro; Motoo Shiro; Kentaro Tanaka; Mitsuhiko Shionoya","Ni(II)-Mediated Self-Assembly of Artificial β-Dipeptides Forming a Macrocyclic Tetranuclear Complex with Interior Spaces for In-Line Molecular Arrangement","Journal of the American Chemical Society","2008","130","","5646","5647","10.1021/ja8009555","","","0.71075","MoKα","","","0.0705","","","","0.2274","","","","","","1.092","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4110334","13.5485","0.0002","14.9235","0.0002","4.3766","0.0001","90","","90","","90","","884.91","0.03","220","2","220","2","","","","","","","Synthesized by the authors. See text","4","P b a 2","P 2 -2ab","32","","","","- C16 H16 O4 S4 -","- C16 H16 O4 S4 -","- C32 H32 O8 S8 -","2","0.5","","Eli Zysman-Colman; Neysa Nevins; Nicolas Eghbali; James P. Snyder; David N. Harpp","Crossover Point between Dialkoxy Disulfides (ROSSOR) and Thionosulfites ((RO)2SS): Prediction, Synthesis, and Structure","Journal of the American Chemical Society","2006","128","","291","304","10.1021/ja0559395","","","1.54178","CuKα","","0.0423","0.0382","","","0.1013","0.1031","","","","","","1.039","","","","has coordinates","301833","2025-08-20","15:22:47",""
"4120934","31.8047","0.0009","7.4805","0.0003","9.8565","0.0003","90","","90","","90","","2345.01","0.14","293","2","293","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C26 H20 N2 O10.5 Tb -","- C26 H17 N2 O10.5 Tb -","- C104 H68 N8 O42 Tb4 -","4","1","","Xingtang Rao; Tao Song; Junkuo Gao; Yuanjing Cui; Yu Yang; Chuande Wu; Banglin Chen; Guodong Qian","A Highly Sensitive Mixed Lanthanide Metal-Organic Framework Self-Calibrated Luminescent Thermometer","Journal of the American Chemical Society","2013","135","","15559","15564","10.1021/ja407219k","","","0.71073","MoKα","","0.0437","0.0387","","","0.0939","0.0974","","","","","","1.046","","","","has coordinates","176467","2020-10-21","18:00:00",""
"4130527","31.7268","0.0006","39.3976","0.0012","16.698","0.0003","90","","90","","90","","20871.8","0.8","100","2","100","2","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C64 H84 Bi12 K3 N9 O18 U -","- C39.5 H73 Bi12 K3 N5 O10.5 U -","- C316 H584 Bi96 K24 N40 O84 U8 -","8","2","","Lichtenberger, Niels; Wilson, Robert J.; Eulenstein, Armin R.; Massa, Werner; Clérac, Rodolphe; Weigend, Florian; Dehnen, Stefanie","Main Group Metal-Actinide Magnetic Coupling and Structural Response Upon U(4+) Inclusion Into Bi, Tl/Bi, or Pb/Bi Cages.","Journal of the American Chemical Society","2016","138","29","9033","9036","10.1021/jacs.6b04363","","","0.71073","MoKα","","0.1206","0.0585","","","0.0859","0.0935","","","","","","0.979","","","","has coordinates","240934","2020-10-21","18:00:00",""
"4301712","19.2322","0.0004","23.6954","0.0006","17.3634","0.0003","90","","90","","90","","7912.8","0.3","183","2","183","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C163 H228 N8 O12 Sc4 -","- C163 H228 N8 O12 Sc4 -","- C326 H456 N16 O24 Sc8 -","2","0.5","","Christian Meermann; Karl W. Törnroos; Reiner Anwander","Scandium SALEN Complexes Bearing Chloro, Aryloxo, and Hydroxo Ligands","Inorganic Chemistry","2009","48","","2561","2570","10.1021/ic802082b","","","0.71073","MoKα","","0.0822","0.0407","","","0.0848","0.0926","","","","","","0.902","","","","has coordinates,has disorder","179055","2020-10-21","18:00:00",""
"4308461","7.6762","0.0002","17.8448","0.0004","4.8105","0.0002","90","","90","","90","","658.94","0.04","296","2","296","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","","","- C6 H6.33 Eu2 O13.16 -","- C6 Eu2 O13.16 -","- C12 Eu4 O26.32 -","2","0.5","","Christian Serre; Jérôme Marrot; Gérard Férey","An Open-Framework Rare-Earth Acetylenedicarboxylate: MIL-95, EuIII2(H2O)2(CO3)2.{O2C-C2-CO2}.{H2O}x","Inorganic Chemistry","2005","44","","654","657","10.1021/ic0487373","","","0.71073","MoKα","","0.0591","0.0447","","","0.1064","0.116","","","","","","1.083","","","","has coordinates","179122","2020-10-21","18:00:00",""
"4311109","18.4455","0.0002","32.3444","0.0004","17.4516","0.0002","90","","90","","90","","10411.8","0.2","150","2","150","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","bis{tris(triphenylphosphineoxide)oxonium} hexaiodotellurate","","- C108 H96 I6 O8 P6 Te -","- C108 H90 I6 O8 P6 Te -","- C432 H360 I24 O32 P24 Te4 -","4","1","","Sari M. Närhi; Raija Oilunkaniemi; Risto S. Laitinen; Markku Ahlgrén","The Reactions of Tellurium Tetrahalides with Triphenylphosphine under Ambient Conditions","Inorganic Chemistry","2004","43","","3742","3750","10.1021/ic049789v","","","0.71073","MoKα","","0.0926","0.0473","","","0.0775","0.0892","","","","","","0.979","","","","has coordinates","179150","2020-10-21","18:00:00",""
"4313446","9.984","0.002","16.763","0.003","4.9773","0.001","90","","90","","90","","833","0.3","193","2","193","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- H I K O10 U V -","- I K O10 U V -","- I4 K4 O40 U4 V4 -","4","1","","Richard E. Sykora; Thomas E. Albrecht-Schmitt","Self-Assembly of a Polar Open-Framework Uranyl Vanadyl Hexaoxoiodate(VII) Constructed Entirely from Distorted Octahedral Building Units in the First Uranium Hexaoxoiodate: K2[(UO2)2(VO)2(IO6)2O].H2O","Inorganic Chemistry","2003","42","","2179","2181","10.1021/ic026290x","","","0.71073","MoKα","","0.0563","0.038","","","0.0851","0.0942","","","","","","0.894","","","","has coordinates","179193","2020-10-21","18:00:00",""
"4320889","22.657","0.002","10.57","0.002","10.664","0.002","90","","90","","90","","2553.9","0.7","170","","170","","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C14 H12 N2 O S -","- C14 H12 N2 O S -","- C112 H96 N16 O8 S8 -","8","2","","Tristram Chivers; Monica P. Gibson; Masood Parvez; Ignacio Vargas-Baca","Eight- and 16-Membered Cyanuric-Sulfanuric Ring Systems: C2N4S2→C2N3S Ring Contraction","Inorganic Chemistry","2000","39","","1697","1704","10.1021/ic991314u","","","0.71069","MoKα","","0.1588","0.0562","","","0.1558","0.2303","","","","","","1.019","","","","has coordinates","179311","2020-10-21","18:00:00",""
"4323857","14.562","0.003","17.062","0.003","7.221","0.001","90","","90","","90","","1794.1","0.5","293","2","293","2","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C24 H32 Bi2 Cl6 Fe N2 O4 -","- C24 H32 Bi2 Cl6 Fe N2 O4 -","- C48 H64 Bi4 Cl12 Fe2 N4 O8 -","2","0.5","","Jeffrey R. Eveland; Kenton H. Whitmire; Jean-Yves Saillard","Isolation of a Bismuth Chloride-Iron Carbonyl Adduct: Synthesis and Structural Characterization of [PhCH2NMe3]2[Bi2Cl4(μ-Cl)2{μ-Fe(CO)4}]","Inorganic Chemistry","1996","35","","4400","4405","10.1021/ic951262i","","","0.71069","MoKα","","0.0873","0.0521","","0.1514","0.1257","","","","1.03","1.062","1.062","","","","","has coordinates,has disorder","179341","2020-10-21","18:00:00",""
"4324293","9.6485","0.0011","8.426","0.0008","5.9075","0.0007","90","","90","","90","","480.27","0.09","153","2","153","2","","","","","","","","3","P b a 2","P 2 -2ab","32","Dirhenium(VII)-pentaoxide-bis(sulfate)","","","- O13 Re2 S2 -","- O13 Re2 S2 -","- O26 Re4 S4 -","2","0.5","","Ulf Betke; Mathias S. Wickleder","Sulfates of the Refractory Metals: Crystal Structure and Thermal Behavior of Nb2O2(SO4)3, MoO2(SO4), WO(SO4)2, and Two Modifications of Re2O5(SO4)2","Inorganic Chemistry","2011","50","","858","872","10.1021/ic101455z","","x-ray","0.71073","MoKα","","0.0365","0.0322","","","0.0674","0.0687","","","","","","0.882","","","","has coordinates","179345","2020-10-21","18:00:00",""
"4326211","15.119","0.008","26.338","0.013","4.714","0.002","90","","90","","90","","1877.1","1.6","293","2","293","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","","","- B6 Ca10 Ge16 O51 -","- B6 Ca10 Ge16 O51 -","- B12 Ca20 Ge32 O102 -","2","0.5","","Xiang Xu; Chun-Li Hu; Fan Kong; Jian-Han Zhang; Jiang-Gao Mao","Ca10Ge16B6O51 and Cd12Ge17B8O58: Two Types of New 3D Frameworks Based on BO4 Tetrahedra and 1D [Ge4O12]n Chains","Inorganic Chemistry","2011","50","","8861","8868","10.1021/ic2008254","","","0.71073","MoKα","","0.0377","0.0329","","","0.0698","0.0726","","","","","","1.162","","","","has coordinates","179365","2020-10-21","18:00:00",""
"4335712","24.0892","0.001","40.0165","0.0016","7.9746","0.0003","90","","90","","90","","7687.2","0.5","173","2","173","2","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C163 H48 Ag3 B2 F8 N24 O32 -","- C163 H48 Ag3 B2 F8 N24 O32 -","- C326 H96 Ag6 B4 F16 N48 O64 -","2","0.5","","Wen-Jing Hu; Long-Qing Liu; Ming-Liang Ma; Xiao-Li Zhao; Yahu A. Liu; Xian-Qiang Mi; Biao Jiang; Ke Wen","A Trigonal Prismatic Ligand in the Metal-Mediated Self-Assembly of One- and Two-Dimensional Metallosupramolecular Polymers","Inorganic Chemistry","2013","52","","9309","9319","10.1021/ic400751n","","","0.71073","MoKα","","0.0863","0.0822","","","0.2319","0.2364","","","","","","1.144","","","","has coordinates","179460","2020-10-21","18:00:00",""
"4335715","24.111","0.002","39.9","0.004","7.9191","0.0008","90","","90","","90","","7618.4","1.3","296","2","296","2","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C120 H80 Ag3 B3 F12 N26 O26 -","- C120 H74 Ag3 B3 F12 N26 O26 -","- C240 H148 Ag6 B6 F24 N52 O52 -","2","0.5","","Wen-Jing Hu; Long-Qing Liu; Ming-Liang Ma; Xiao-Li Zhao; Yahu A. Liu; Xian-Qiang Mi; Biao Jiang; Ke Wen","A Trigonal Prismatic Ligand in the Metal-Mediated Self-Assembly of One- and Two-Dimensional Metallosupramolecular Polymers","Inorganic Chemistry","2013","52","","9309","9319","10.1021/ic400751n","","","0.71073","MoKα","","0.1135","0.113","","","0.2958","0.2961","","","","","","1.221","","","","has coordinates","179460","2020-10-21","18:00:00",""
"4336353","13.848","0.006","19.978","0.009","13.111","0.006","90","","90","","90","","3627","3","173","2","173","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C48 H32 Co7 N4 O26 -","- C48 H32 Co7 N4 O26 -","- C96 H64 Co14 N8 O52 -","2","0.5","","Jia Li; Bao Li; Peng Huang; Hai-Yan Shi; Rong-Bin Huang; Lan-Sun Zheng; Jun Tao","Four Coordination Polymers Based on Identical Eight-Connected Heptanuclear Clusters: Spin Canting, Spin Glass, Antiferromagnetism, and Gas Adsorption","Inorganic Chemistry","2013","52","","11573","11579","10.1021/ic401912k","","","0.71073","MoKα","","0.0545","0.0441","","","0.077","0.0794","","","","","","0.859","","","","has coordinates","179466","2020-10-21","18:00:00",""
"4336354","13.722","0.002","19.73","0.003","12.988","0.002","90","","90","","90","","3516.3","0.9","173","2","173","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C48 H32 N4 Ni7 O26 -","- C48 H32 N4 Ni7 O26 -","- C96 H64 N8 Ni14 O52 -","2","0.5","","Jia Li; Bao Li; Peng Huang; Hai-Yan Shi; Rong-Bin Huang; Lan-Sun Zheng; Jun Tao","Four Coordination Polymers Based on Identical Eight-Connected Heptanuclear Clusters: Spin Canting, Spin Glass, Antiferromagnetism, and Gas Adsorption","Inorganic Chemistry","2013","52","","11573","11579","10.1021/ic401912k","","","0.71073","MoKα","","0.0426","0.0407","","","0.105","0.1062","","","","","","1.028","","","","has coordinates","179466","2020-10-21","18:00:00",""
"4507572","15.794","0.0016","19.897","0.002","5.5179","0.0006","90","","90","","90","","1734","0.3","298","2","298","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C14 H16 N2 O10 S -","- C14 H16 N2 O10 S -","- C56 H64 N8 O40 S4 -","4","1","","Cherukuvada, Suryanarayan; Bolla, Geetha; Sikligar, Kanishka; Nangia, Ashwini","4-Aminosalicylic Acid Adducts","Crystal Growth & Design","2013","13","4","1551","","10.1021/cg301798s","","","0.71073","MoKα","","0.0468","0.0443","","","0.111","0.1123","","","","","","1.135","","","","has coordinates","301842","2025-08-21","00:37:19",""
"4509555","10.823","0.002","11.016","0.002","4.8844","0.0009","90","","90","","90","","582.35","0.19","293","2","293","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","","","- B2 Bi2 O7 Zn -","- B2 Bi2 O7 Zn -","- B8 Bi8 O28 Zn4 -","4","1","","Li, Feng; Pan, Shilie; Hou, Xueling; Yao, Jun","A Novel Nonlinear Optical Crystal Bi2ZnOB2O6","Crystal Growth & Design","2009","9","9","4091","","10.1021/cg900336r","","","0.71073","MoKα","","0.0421","0.0394","","","0.0983","0.0993","","","","","","1.09","","","","has coordinates","179631","2020-10-21","18:00:00",""
"4514981","21.0912","0.0004","26.5514","0.0005","3.97924","0.00007","90","","90","","90","","2228.38","0.07","100","2","100","2","","","","","","","","3","P b a 2","P 2 -2ab","32","","","","- Mo7.66 O30.85 V2.82 -","- Mo7.665 O30.85 V2.815 -","- Mo30.66 O123.4 V11.26 -","4","1","","Sadakane, Masahiro; Kodato, Katsunori; Yasuda, Nobuhiro; Ishikawa, Satoshi; Ueda, Wataru","Thermal Behavior, Crystal Structure, and Solid-State Transformation of Orthorhombic Mo-V Oxide under Nitrogen Flow or in Air.","ACS omega","2019","4","8","13165","13171","10.1021/acsomega.9b01212","","","0.83077","Synchrotron","","0.0788","0.0442","","","0.0913","0.137","","","","","","1.216","","","","has coordinates,has disorder","220138","2020-10-21","18:00:00",""
"7003422","22.883","0.0016","31.806","0.002","9.8121","0.0007","90","","90","","90","","7141.4","0.8","120","","120","","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C28 H29 Al2 Cl8 P3 -","- C28 H29 Al2 Cl8 P3 -","- C224 H232 Al16 Cl64 P24 -","8","2","","Dillon, Keith B.; Goeta, Andrés E.; Howard, Judith A. K.; Monks, Philippa K.; Shepherd, Helena J.; Thompson, Amber L.","Alkyl and aryl dicationic derivatives of cyclic triphosphenium ions","Dalton Transactions","2008","","9","1144","1149","10.1039/b716027e","","","0.71073","MoKα","","0.1058","0.0695","","0.1313","0.112","0.1313","","","","","","0.9473","","","","has coordinates","179738","2020-10-21","18:00:00",""
"7007418","9.5623","0.0006","29.6352","0.0018","9.4479","0.0005","90","","90","","90","","2677.4","0.3","200","2","200","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C25 H27 Cl2 Mo N4 O3.5 -","- C25 H27 Cl2 Mo N4 O3.5 -","- C100 H108 Cl8 Mo4 N16 O14 -","4","1","","Hoffman, Justin T.; Tran, Ba L.; Carrano, Carl J.","Oxidation-state and metal-ion dependent stereoisomerization in oxo molybdenum and tungsten complexes of a bulky alkoxy heteroscorpionate ligand.","Dalton transactions (Cambridge, England : 2003)","2006","","31","3822","3830","10.1039/b604751c","","","0.71073","MoKα","","0.0583","0.0398","","","0.1149","0.1294","","","","","","0.955","","","","has coordinates","301846","2025-08-21","10:44:15",""
"7007701","30.521","0.006","24.201","0.005","7.804","0.0016","90","","90","","90","","5764","2","180","","180","","","","","","","","synthesis as described","6","P b a 2","P 2 -2ab","32","","","","- C25 H35 Br Mn2 N2 O8 -","- C25 H35 Br Mn2 N2 O8 -","- C200 H280 Br8 Mn16 N16 O64 -","8","2","","Moreno, Diego; Palopoli, Claudia; Daier, Verónica; Shova, Sergiu; Vendier, Laure; Sierra, Manuel González; Tuchagues, Jean-Pierre; Signorella, Sandra","Synthesis, structure and catalase-like activity of dimanganese(III) complexes of 1,5-bis(X-salicylidenamino)pentan-3-ol (X = 3- and 5-methyl). Influence of phenyl-ring substituents on catalytic activity.","Dalton transactions (Cambridge, England : 2003)","2006","","43","5156","5166","10.1039/b609366c","","","0.71073","MoKα","","0.097","0.0466","","","0.0854","0.1002","","","","","","0.891","","","","has coordinates","301846","2025-08-21","10:44:15",""
"7016923","16.493","0.003","35.431","0.007","8.6771","0.0017","90","","90","","90","","5070.6","1.7","223","1","223","1","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C20 H22 Cl3 N2 Ni O7 Yb -","- C20 H22 Cl3 N2 Ni O7 Yb -","- C160 H176 Cl24 N16 Ni8 O56 Yb8 -","8","2","","Yang, Xiaoping; Lam, Daniel; Chan, Christopher; Stanley, Julie M.; Jones, Richard A.; Holliday, Bradley J.; Wong, Wai-Kwok","Construction of 1-D 4f and 3d-4f coordination polymers with flexible Schiff base ligands.","Dalton transactions (Cambridge, England : 2003)","2011","40","38","9795","9801","10.1039/c1dt11036e","","","0.710747","MoKα","","0.0762","0.0505","","","0.1106","0.1222","","","","","","1.099","","","","has coordinates","179873","2020-10-21","18:00:00",""
"7017054","27.786","0.0013","24.423","0.0011","12.131","0.0007","90","","90","","90","","8232.3","0.7","100","2","100","","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C60 H126 Li7 N21 O Si6 Zn2 -","- C60 H126 Li7 N21 O Si6 Zn2 -","- C240 H504 Li28 N84 O4 Si24 Zn8 -","4","1","","Woodruff, Daniel; Bodensteiner, Michael; Sells, Daniel O.; Winpenny, Richard E. P.; Layfield, Richard A.","Synthesis and structure of cationic guanidinate-bridged bimetallic {Li(7)M} cubes (M = Mn, Co, Zn) with inverse crown counter anions.","Dalton transactions (Cambridge, England : 2003)","2011","40","41","10918","10923","10.1039/c1dt10999e","","","0.71073","MoKα","","0.1317","0.0481","","","0.115","0.1268","","","","","","0.876","","","","has coordinates,has disorder","179874","2020-10-21","18:00:00",""
"7028907","9.3653","0.0002","26.2717","0.0007","5.2271","0.0001","90","","90","","90","","1286.09","0.05","100","2","100","2","","","","","","","synthetic","4","P b a 2","P 2 -2ab","32","","","","- C30 H32 N2 P2 -","- C30 H32 N2 P2 -","- C60 H64 N4 P4 -","2","0.5","","Orthaber, Andreas; Karnahl, Michael; Tschierlei, Stefanie; Streich, Daniel; Stein, Matthias; Ott, Sascha","Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site.","Dalton transactions (Cambridge, England : 2003)","2014","43","11","4537","4549","10.1039/c3dt53268b","","","0.71073","MoKα","","0.0335","0.0306","","","0.0773","0.0791","","","","","","1.039","","","","has coordinates","301848","2025-08-21","12:23:50",""
"7038173","16.7757","0.0019","22.426","0.003","6.3922","0.0007","90","","90","","90","","2404.8","0.5","173","2","173","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C14 H29 F6 O6 P3 S2 -","- C14 H29 F6 O6 P3 S2 -","- C56 H116 F24 O24 P12 S8 -","4","1","","Gray, Paul A.; Carpenter, Yuen-Ying; Burford, Neil; McDonald, Robert","2-Phosphino-1,3-diphosphonium ions.","Dalton transactions (Cambridge, England : 2003)","2016","45","5","2124","2129","10.1039/c5dt03116h","","","0.71073","MoKα","","0.0236","0.0234","","","0.0617","0.0619","","","","","","1.047","","","","has coordinates","301849","2025-08-21","13:36:21",""
"7050363","12.3728","0.0013","24.512","0.003","3.9548","0.0004","90","","90","","90","","1199.4","0.2","100","2","100","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","2-methoxy-4,6-dimethyl-5-cyanobenzaldehyde -pentane solvate","","- C16 H23 N O2 -","- C16 H11 N O2 -","- C64 H44 N4 O8 -","4","1","","J. Narasimha Moorthy; R.Natarajan; Prasenjit Mal; P.Venugopalan","First example of a helical nanotube sustained by weak C-H∙∙∙O/N hydrogen bonds: Remarkable self-assembly of an o-anisaldehyde","New J.Chem.(Nouv.J.Chim.)","2004","","","","","","","","0.71073","MoKα","","0.0707","0.0688","","","0.1774","0.1795","","","","","","1.012","","","","has coordinates,has disorder","130149","2020-10-21","18:00:00",""
"7053780","19.245","0.01","24.97","0.011","3.9399","0.0019","90","","90","","90","","1893.3","1.6","123","2","123","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","4,4,5,6-Tetrafluoro-2,8-diphenyl-4H-1,9-dithia-trindene (1d)","","- C25 H12 F4 S2 -","- C25 H12 F4 S2 -","- C100 H48 F16 S8 -","4","1","","Kobatake, Seiya; Imagawa, Hiroyuki; Nakatani, Hidenori; Nakashima, Seiichiro","The irreversible thermo-bleaching function of a photochromic diarylethene having trimethylsilyl groups","New Journal of Chemistry","2009","33","6","1362","","10.1039/b822372f","","","0.71075","MoKα","","0.1303","0.0589","","","0.1006","0.1149","","","","","","0.803","","","","has coordinates,has disorder","301851","2025-08-21","20:32:45",""
"7054113","10.3021","0.0003","10.3241","0.0003","10.5725","0.0003","90","","90","","90","","1124.49","0.06","293","2","293","2","","","","","","","","3","P b a 2","P 2 -2ab","32","","","","- Mo3 O12 Y2 -","- Mo3 O12 Y2 -","- Mo12 O48 Y8 -","4","1","","Laufer, Sonja; Strobel, Sabine; Schleid, Thomas; Cybinska, Joanna; Mudring, Anja-Verena; Hartenbach, Ingo","Yttrium(iii) oxomolybdates(vi) as potential host materials for luminescence applications: an investigation of Eu3±doped Y2[MoO4]3 and Y2[MoO4]2[Mo2O7]","New Journal of Chemistry","2013","37","7","1919","","10.1039/c3nj00166k","","","0.71073","MoKα","","0.047","0.037","","","0.0721","0.0755","","","","","","1.032","","","","has coordinates","180095","2020-10-21","18:00:00",""
"7125674","35.439","0.004","35.468","0.004","7.9392","0.0008","90","","90","","90","","9979.2","1.9","110","2","110","2","","","","","","","","7","P b a 2","P 2 -2ab","32","","","","- C56 H41 B F20 N O P -","- C56 H41 B F20 N O P -","- C448 H328 B8 F160 N8 O8 P8 -","8","2","","Livshits-Kritsman, Yulia; Tumanskii, Boris; Ménard, Gabriel; Dobrovetsky, Roman","Isolable cyclic (alkyl)(amino)carbene-phosphonyl radical adducts.","Chemical communications (Cambridge, England)","2020","56","9","1341","1344","10.1039/c9cc09244g","","","0.71073","MoKα","","0.0649","0.0466","","","0.0911","0.0982","","","","","","1.019","","","","has coordinates","301860","2025-08-22","09:26:39",""
"7131118","12.5156","0.0008","12.546","0.0008","6.349","0.0004","90","","90","","90","","996.92","0.11","273","2","273","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C H6 I3 P Sn -","- C H6 I3 P Sn -","- C4 H24 I12 P4 Sn4 -","4","1","","Zhang, Han-Yue; Xiong, Ren-Gen","Three-dimensional narrow-bandgap perovskite semiconductor ferroelectric methylphosphonium tin triiodide for potential photovoltaic application.","Chemical communications (Cambridge, England)","2023","59","7","920","923","10.1039/d2cc06408a","","","0.71073","MoKα","","0.109","0.1021","","","0.2525","0.2563","","","","","","1","","","","has coordinates","283077","2023-05-05","00:21:59",""
"7131928","11.2355","0.0002","30.5407","0.0005","9.5592","0.0002","90","","90","","90","","3280.14","0.1","100","","100","","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C14 H20 B F3 N3 P -","- C14 H20 B F3 N3 P -","- C112 H160 B8 F24 N24 P8 -","8","2","","Dettling, Lea; Limberg, Niklas; Küppers, Raphaela; Frost, Daniel Sebastian; Weber, Manuela; Coles, Nathan Thomas; Andrada, Diego M.; Muller, Christian","Phosphorus Derivatives of Mesoionic Carbenes: Synthesis and Characterization of Triazaphosphole-5-ylidene→ BF3 Adducts","Chemical Communications","2023","","","","","10.1039/D3CC03268J","","","0.71073","MoKα","","0.0286","0.027","","","0.0676","0.0688","","","","","","1.047","","","","has coordinates","285352","2023-07-26","21:58:31",""
"7204933","17.192","0.001","8.553","0.002","8.342","0.001","90","","90","","90","","1226.6","0.3","293","2","293","2","","","","","","","","4","P b a 2","P 2 -2ab","32","","","","- C24 H20 S4 Sn -","- C24 H20 S4 Sn -","- C48 H40 S8 Sn2 -","2","0.5","","Barone, Giampaolo; Hibbert, Tom G.; Mahon, Mary F.; Molloy, Kieran C.; Price, Louise S.; Parkin, Ivan P.; Hardy, Amanda M. E.; Field, Mark N.","Deposition of tin sulfide thin films from tin(iv) thiolate precursors","Journal of Materials Chemistry","2001","11","2","464","","10.1039/b005888m","","","0.7093","","","0.0872","0.0527","","0.1494","0.1179","","","","1.073","1.244","1.244","","","","","has coordinates","180380","2020-10-21","18:00:00",""
"7209412","6.592","","11.837","","3.998","","90","","90","","90","","311.962","","","","","","","","","","","","","3","P b a 2","P 2 -2ab","32","","Au2 (Se O3)2 O","","- Au2 O7 Se2 -","- Au2 O7 Se2 -","- Au4 O14 Se4 -","2","0.5","","Jones, P.G.; Sheldrick, G.M.; Vielmaeder, A.; Schwarzmann, E.","Darstellung und Kristallstruktur von Di-gold(III)bis(selenit)oxid, Au2 (Se O3)2 O","Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (33,1978-41,1986)","1983","38","","10","11","","","","","","","","","","","","","","","","","","","","","","has coordinates","180425","2020-10-21","18:00:00",""
"7216479","22.533","0.004","23.066","0.005","14.201","0.003","90","","90","","90","","7381","3","293","2","293","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C68 H63 Cu6 N11 O17 -","- C68 H63 Cu6 N11 O17 -","- C272 H252 Cu24 N44 O68 -","4","1","","Wu, Shu-Ting; Tang, Hong-Liang; Lu, Shu-Mei; Ye, Qiao-Yan; Huang, Xi-He; Huang, Chang-Cang; Hu, Xiao-Lin; Zheng, Shou-Tian","Delicate modulated assembly of a new kind of trinuclear copper(ii) motif governed by N-containing agents","CrystEngComm","2014","16","42","9792","","10.1039/C4CE00898G","","","0.71073","MoKα","","0.0939","0.0535","","","0.1312","0.1525","","","","","","0.85","","","","has coordinates","180495","2020-10-21","18:00:00",""
"7233919","8.9772","0.0004","31.7959","0.0011","4.7115","0.0002","90","","90","","90","","1344.84","0.09","130","1","130","1","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C26 H28 Br2 Hg N4 O4 -","- C26 H28 Br2 Hg N4 O4 -","- C52 H56 Br4 Hg2 N8 O8 -","2","0.5","","Hajiashrafi, Taraneh; Salehi, Shiva; Kubicki, Maciej; Bauzá, Antonio; Frontera, Antonio; Flanagan, Keith J.; Senge, Mathias O.","Solid-state supramolecular architectures of a series of Hg(ii) halide coordination compounds based on hydroxyl-substituted Schiff base ligands","CrystEngComm","2019","21","41","6301","","10.1039/C9CE01078E","","x-ray","0.71073","MoKα","","0.0432","0.0383","","","0.097","0.1011","","","","","","1.077","","","","has coordinates","223510","2020-10-21","18:00:00",""
"7233920","9.1791","0.0006","32.206","0.002","4.7036","0.0003","90","","90","","90","","1390.49","0.15","100","1","100","1","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C26 H28 Hg I2 N4 O4 -","- C26 H28 Hg I2 N4 O4 -","- C52 H56 Hg2 I4 N8 O8 -","2","0.5","","Hajiashrafi, Taraneh; Salehi, Shiva; Kubicki, Maciej; Bauzá, Antonio; Frontera, Antonio; Flanagan, Keith J.; Senge, Mathias O.","Solid-state supramolecular architectures of a series of Hg(ii) halide coordination compounds based on hydroxyl-substituted Schiff base ligands","CrystEngComm","2019","21","41","6301","","10.1039/C9CE01078E","","x-ray","0.71073","MoKα","","0.0551","0.0451","","","0.0985","0.1041","","","","","","1.109","","","","has coordinates","223510","2020-10-21","18:00:00",""
"7235676","16.829","0.004","21.25","0.006","7.2108","0.0019","90","","90","","90","","2578.7","1.2","173","2","173","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C32 H32 Cd3 Cl6 N16 -","- C32 H32 Cd3 Cl6 N16 -","- C64 H64 Cd6 Cl12 N32 -","2","0.5","","Xu, Yao Yao; Wu, Xiang Xia; Wang, You You; Su, Xiu Mei; Liu, Shi Xin; Zhu, Zhao Zhou; Ding, Bin; Wang, Ying; Huo, Jian Zhong; Du, Gui Xiang","Hydrothermal syntheses of a series of cluster-based micro-porous luminescent cadmium(ii) metal‒organic frameworks with 4-amino-benzene-1,2,4-triazole: topological diversity, gas absorption and photo-luminescent characterization","RSC Advances","2014","4","48","25172","","10.1039/c4ra03077j","","","0.71073","MoKα","","0.0854","0.0542","","","0.0893","0.0965","","","","","","0.997","","","","has coordinates","233218","2020-10-21","18:00:00",""
"7238109","16.199","0.003","23.421","0.003","8.289","0.002","90","","90","","90","","3144.8","1","294","","","","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C22 H31 Cl2 Fe N10 O6.5 -","- C22 H26 Cl2.5 Fe N10 O6 -","- C88 H104 Cl10 Fe4 N40 O24 -","4","1","","Scudder, Marcia L.; Craig, Donald C.; Goodwin, Harold A.","Hydrogen bonding influences on the properties of heavily hydrated chloride salts of iron(ii) and ruthenium(ii) complexes of 2,6-bis(pyrazol-3-yl)pyridine, 2,6-bis(1,2,4-triazol-3-yl)pyridine and 2,2′∶6′,2″-terpyridine","CrystEngComm","2005","7","107","642","","10.1039/b511825e","","","0.71073","MoKα","","","0.063","","","","0.073","","","","","","1.91","","","","has coordinates","244072","2020-10-21","18:00:00",""
"7238111","16.299","0.004","23.473","0.005","8.339","0.002","90","","90","","90","","3190.4","1.3","294","","","","","","","","","","","6","P b a 2","P 2 -2ab","32","","","","- C22 H31 Cl2 N10 O6.5 Ru -","- C22 H26 Cl2.5 N10 O6 Ru -","- C88 H104 Cl10 N40 O24 Ru4 -","4","1","","Scudder, Marcia L.; Craig, Donald C.; Goodwin, Harold A.","Hydrogen bonding influences on the properties of heavily hydrated chloride salts of iron(ii) and ruthenium(ii) complexes of 2,6-bis(pyrazol-3-yl)pyridine, 2,6-bis(1,2,4-triazol-3-yl)pyridine and 2,2′∶6′,2″-terpyridine","CrystEngComm","2005","7","107","642","","10.1039/b511825e","","","0.71073","MoKα","","","0.052","","","","0.067","","","","","","1.95","","","","has coordinates","244072","2020-10-21","18:00:00",""
"7249383","25.6531","0.0016","14.227","0.0008","4.1646","0.0003","90","","90","","90","","1519.94","0.17","296","2","296","2","","","","","","","","6","P b a 2","P 2 -2ab","32","(NIPht)2(o-Me2bipy),(CH2Cl2)","Bis(N-iodophalimide)(5,5?-dimethyl-2,2?-bipyridine), (dichloromethane)","","- C29 H22 Cl2 I2 N4 O4 -","- C29 H22 Cl2 I2 N4 O4 -","- C58 H44 Cl4 I4 N8 O8 -","2","0.5","","Jeon, Ie-Rang; Jeannin, Olivier; Robert, Antoine; Barrière, Frédéric; Fourmigué, Marc","N-Iodophthalimide as a halogen bond donor, a comparison with N-iodosuccinimide and N-iodosaccharin","CrystEngComm","2024","26","42","6075","6081","10.1039/D4CE00654B","","x-ray","0.71073","MoKα","","0.0618","0.04","","","0.0759","0.0818","","","","","","1.061","","","","has coordinates","296459","2024-12-06","17:29:48",""
"7715718","20.893","0.0001","22.743","0.0001","12.225","0.0008","90","","90","","90","","5808.9","0.4","150","0.1","150","0.1","","","","","","","","6","P b a 2","P 2 -2ab","32","","Compound2","","- C102 H156 Dy2 N12 O40 Zn2 -","- C96 H128 Dy2 N12 O32 Zn2 -","- C192 H256 Dy4 N24 O64 Zn4 -","2","0.5","","Zabala-Lekuona, Andoni; Lopez de Pariza, Xabier; Díaz-Ortega, Ismael F; Cepeda, Javier; Nojiri, Hiroyuki; Gritsan, Nina P.; Dmitriev, Alexey A.; López-Ortega, Alberto; Rodríguez-Diéguez, Antonio; Seco, José M; Colacio, Enrique","From field-induced to zero-field SMMs associated with open/closed structures of bis(ZnDy) tetranuclear complexes: a combined magnetic, theoretical and optical study.","Dalton transactions (Cambridge, England : 2003)","2024","53","18","7971","7984","10.1039/d4dt00148f","","","1.54184","CuKα","","0.0403","0.0389","","","0.0898","0.0905","","","","","","1.106","","","","has coordinates","293107","2024-07-05","16:41:37",""
"7715719","20.934","0.002","22.821","0.002","12.2957","0.0013","90","","90","","90","","5874.1","1","100","2","100","2","","","","","","","","6","P b a 2","P 2 -2ab","32","","Compound3","","- C102 H156 Co2 Dy2 N12 O40 -","- C102 H150 Co2 Dy2 N12 O40 -","- C204 H300 Co4 Dy4 N24 O80 -","2","0.5","","Zabala-Lekuona, Andoni; Lopez de Pariza, Xabier; Díaz-Ortega, Ismael F; Cepeda, Javier; Nojiri, Hiroyuki; Gritsan, Nina P.; Dmitriev, Alexey A.; López-Ortega, Alberto; Rodríguez-Diéguez, Antonio; Seco, José M; Colacio, Enrique","From field-induced to zero-field SMMs associated with open/closed structures of bis(ZnDy) tetranuclear complexes: a combined magnetic, theoretical and optical study.","Dalton transactions (Cambridge, England : 2003)","2024","53","18","7971","7984","10.1039/d4dt00148f","","","0.71073","MoKα","","0.0985","0.0678","","","0.1516","0.1714","","","","","","1.128","","","","has coordinates,has disorder","293107","2024-07-05","16:41:37",""
"7717427","22.5149","0.0004","34.155","0.0005","8.8325","0.0001","90","","90","","90","","6792.16","0.17","100","","100","","","","","","","","","5","P b a 2","P 2 -2ab","32","","","","- C32 H49 Al N O5.5 -","- C32 H48 Al N O5.5 -","- C256 H384 Al8 N8 O44 -","8","2","","Jenkins, David T.; Trodden, Elizabeth C.; Andresen, John M.; Mansell, Stephen M.; McIntosh, Ruaraidh D.","Switchable, chiral aluminium catalysts for ring opening polymerisations.","Dalton transactions (Cambridge, England : 2003)","2024","53","45","18089","18093","10.1039/d4dt02831g","","","1.54178","CuKα","","0.1193","0.1009","","","0.2738","0.2961","","","","","","1.216","","","","has coordinates,has disorder","296596","2024-12-06","19:07:07",""
"8105753","7.732","0.0011","12.8686","0.0019","5.0657","0.0008","90","","90","","90","","504.04","0.13","296","2","296","2","","","","","","","","5","P b a 2","P 2 -2ab","32","","bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane sulfate","","- C5 H10 N8 O4 S -","- C5 H10 N8 O4 S -","- C10 H20 N16 O8 S2 -","2","0.5","","Zhang, Guo-Tao; Wang, Hua; Li, Hong-Ya; Yan, Biao","Crystal structure of bis(5-amino-1,2,4-triazol-4-ium-3-yl)methane sulfate, C5H10N8O4S","Zeitschrift für Kristallographie - New Crystal Structures","2022","237","4","571","572","10.1515/ncrs-2022-0133","","","0.71073","MoKα","","0.0325","0.0298","","","0.0673","0.0748","","","","","","1.159","","","","has coordinates","277590","2022-09-02","08:14:44",""
"9000552","9.337","","9.74","","5.522","","90","","90","","90","","502.184","","","","","","","","","","","","","6","P b a 2","P 2 -2ab","32","","","Minyulite","- Al2 F H8 K O12 P2 -","- Al2 F H8 K O12 P2 -","- Al4 F2 H16 K2 O24 P4 -","2","0.5","","Kampf, A. R.","Minyulite: its atomic arrangement","American Mineralogist","1977","62","","256","262","","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:51:30",""
"9004707","15.5484","","22.672","","8.7722","","90","","90","","90","","3092.32","","","","","","","","","","","","Sussex, New Brunswick, Canada","6","P b a 2","P 2 -2ab","32","","","Walkerite","- B26 Ca8 Cl3 H52 Mg O72 -","- B26 Ca8 Cl3 H52 Mg O72 -","- B52 Ca16 Cl6 H104 Mg2 O144 -","2","0.5","","Grice, J. D.; Gault, R. A.; Van Velthuizen, J.; Pratt, A.","Walkerite, a new borate mineral species in an evaporitic sequence from Sussex, New Brunswick, Canada","The Canadian Mineralogist","2002","40","","1675","1686","10.2113/gscanmin.40.6.1675","","","","","","","","","","","","","","","","","","","","","has coordinates","293658","2024-08-03","10:24:20",""