# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-11T00:11:26+01:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 42' 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
"1100490","8.475","0.002","8.475","0.002","16.449","0.004","90","","90","","90","","1181.46","","","","","","","","","","","","","4","P 42","P 4c","77","","","","- C24 H20 Bi2 Cl2 -","- C60 H50 Bi3 Cl6 -","- C120 H100 Bi6 Cl12 -","2","0.5","","Hillwig, Ralf; Kunkel, Frank; Harms, Klaus; Neumüller, Bernhard; Dehnicke, Kurt","Die Kristallstrukturen von Trimethylbleiiodid und Diphenylbismutchlorid / Crystal Structures of Trimethyllead Iodide and Diphenylbismuth Chloride","Zeitschrift für Naturforschung, B: A Journal of Chemical Sciences","1997","52","1","149","152","10.1515/znb-1997-0129","","","","","","","","","","","","","","","","","","","","","has coordinates","177085","2020-10-21","18:00:00",""
"1508249","14.8957","0.0001","14.8957","0.0001","12.143","0.0002","90","","90","","90","","2694.31","0.05","170","2","170","2","","","","","","","","5","P 42","P 4c","77","","","","- C36 H82 N4 Si8 U2 -","- C36 H82 N4 Si8 U2 -","- C72 H164 N8 Si16 U4 -","2","0.5","","Arnold, Polly L.; Mansell, Stephen M.; Maron, Laurent; McKay, David","Spontaneous reduction and C-H borylation of arenes mediated by uranium(III) disproportionation.","Nature chemistry","2012","4","8","668","674","10.1038/nchem.1392","","","0.71073","MoKα","","0.0377","0.0278","","","0.0509","0.0541","","","","","","1.053","","","","has coordinates","301775","2025-08-18","14:03:05",""
"1512379","19.0394","0.0003","19.0394","0.0003","8.2358","0.0002","90","","90","","90","","2985.47","0.1","100","2","100","2","","","","","","","","3","P 42","P 4c","77","","","","- C29 H42 O16 -","- C29 H32 O16 -","- C116 H128 O64 -","4","1","","Shi, Yi-Ming; Wang, Xin-Bo; Li, Xiao-Nian; Luo, Xiao; Shen, Zi-Ying; Wang, Yi-Ping; Xiao, Wei-Lie; Sun, Han-Dong","Lancolides, Antiplatelet Aggregation Nortriterpenoids with Tricyclo[6.3.0.0(2,11)]undecane-Bridged System from Schisandra lancifolia.","Organic letters","2013","15","19","5068","5071","10.1021/ol402414z","","","1.54178","CuKα","","0.049","0.0486","","","0.134","0.1345","","","","","","1.06","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1528561","6.75","","6.75","","4.14","","90","","90","","90","","188.629","","","","","","","","","","","","","2","P 42","P 4c","77","","","","- H2 S -","- H2 S -","- H8 S4 -","4","1","","Harada, J.; Kitamura, N.","Structure and phase transition of solid hydrogen sulfide","Journal of the Physical Society of Japan","1964","19","","328","343","","","","","","","","","","","","","","","","","","","","","","has coordinates","301777","2025-08-18","15:08:08",""
"1538550","13.47","","13.47","","4.101","","90","","90","","90","","744.089","","","","","","","","","","","","","2","P 42","P 4c","77","","","","- D2 S -","- D2 S -","- D32 S16 -","16","4","","Sandor, E.; Ogunade, S.O.","Structure and phase transition in solid hydrogen and deuterium sulphides","Nature (London)","1969","224","","905","907","","","","","","","","","","","","","","","","","","","","","","has coordinates","301778","2025-08-18","15:17:10",""
"1547687","18.4576","0.0002","18.4576","","7.4585","0.0001","90","","90","","90","","2540.98","0.04","100","2","100","2","","","","","","","","3","P 42","P 4c","77","Cupacinoxepin","","","- C30 H50 O3 -","- C30 H50 O3 -","- C120 H200 O12 -","4","1","","Bartels, Florian; Hong, Young J.; Ueda, Daijiro; Weber, Manuela; Sato, Tsutomu; Tantillo, Dean J.; Christmann, Mathias","Bioinspired Synthesis of Pentacyclic Onocerane Triterpenoids","Chem. Sci.","2017","","","","","10.1039/C7SC03903D","","","1.54178","CuKα","","0.0992","0.0571","","","0.0986","0.1122","","","","","","1.025","","","","has coordinates","301779","2025-08-18","16:06:52",""
"1565261","11.6893","0.0003","11.6893","0.0003","12.7617","0.0003","90","","90","","90","","1743.76","0.08","293","2","293","2","","","","","","","","6","P 42","P 4c","77","AB91","","","- C13 H20 Ag Br N4 S2 -","- C13 H20 Ag Br N4 S2 -","- C52 H80 Ag4 Br4 N16 S8 -","4","1","","Beheshti, Azizolla; Panahi, Fatemeh; Soleymani-Babadi, Susan; Mayer, Peter; Lipkowski, Janusz; Motamedi, Hossein; Samiee, Sepideh","Rational synthesis, structural characterization, theoretical studies, antibacterial activity and selective dye absorption of new silver coordination polymers generated from a flexible bis (imidazole-2-thione) ligand","Inorganica Chimica Acta","2020","504","","119406","","10.1016/j.ica.2019.119406","","","0.71073","MoKα","","0.0477","0.031","","","0.067","0.0735","","","","","","1.028","","","","has coordinates","270689","2021-11-16","10:43:33",""
"1569216","15.808","0.003","15.808","0.003","7.9627","0.0018","90","","90","","90","","1989.8","0.7","120","2","120","2","","","","","","","","5","P 42","P 4c","77","","","","- C6 H16 B F4 N -","- C6 H16 B F4 N -","- C48 H128 B8 F32 N8 -","8","2","","Sahoo, Supriya; Kothavade, Premkumar Anil; Naphade, Dipti R.; Torris, Arun; Praveenkumar, Balu; Zaręba, Jan K; Anthopoulos, Thomas D.; Shanmuganathan, Kadhiravan; Boomishankar, Ramamoorthy","3D-printed polymer composite devices based on a ferroelectric chiral ammonium salt for high-performance piezoelectric energy harvesting.","Materials horizons","2023","10","8","3153","3161","10.1039/d3mh00444a","","","0.71073","MoKα","","0.0932","0.0896","","","0.2317","0.2359","","","","","","1.805","","","","has coordinates","285537","2023-08-05","09:38:44",""
"1569217","15.93","0.03","15.93","0.03","8.241","0.016","90","","90","","90","","2091","7","298","2","298","2","","","","","","","","5","P 42","P 4c","77","","","","- C6 H16 B F4 N -","- C6 H16 B F4 N -","- C48 H128 B8 F32 N8 -","8","2","","Sahoo, Supriya; Kothavade, Premkumar Anil; Naphade, Dipti R.; Torris, Arun; Praveenkumar, Balu; Zaręba, Jan K; Anthopoulos, Thomas D.; Shanmuganathan, Kadhiravan; Boomishankar, Ramamoorthy","3D-printed polymer composite devices based on a ferroelectric chiral ammonium salt for high-performance piezoelectric energy harvesting.","Materials horizons","2023","10","8","3153","3161","10.1039/d3mh00444a","","","0.71073","MoKα","","0.1628","0.085","","","0.2143","0.2837","","","","","","1.023","","","","has coordinates,has disorder","285537","2023-08-05","09:38:48",""
"1575088","20.6","","20.6","","7.36","","90","","90","","90","","3123.29","","293","2","293","2","","","","","","","","4","P 42","P 4c","77","CIM-2","","","- C H N O -","- C162 H112 N8 O8 -","- C162 H112 N8 O8 -","1","0.25","","Liu, Jiaqiang; Su, Xin; Xu, Yan; Tang, Weiwei; Yang, Taimin; Gong, Junbo","Facile and scalable synthesis of high-quality three-dimensional imine-linked covalent organic frameworks <i>via</i> crystalline intermediate transformation.","Chemical science","2025","16","33","15037","15044","10.1039/d5sc04741b","","","0.0197","","","0.2291","0.1943","","","0.4532","0.4966","","","","","","1.023","","","","has coordinates","302500","2025-10-06","07:40:13",""
"2203712","15.749","0.009","15.749","0.007","3.9","0.002","90","","90","","90","","967.3","0.9","293","2","293","2","","","","","","","","4","P 42","P 4c","77","tmeonitb","2,4,5-trimethoxy-1-nitrobenzene","","- C9 H11 N O5 -","- C9 H11 N O5 -","- C36 H44 N4 O20 -","4","1","BT6459","Vande Velde, Christophe M. L.; Geise, Herman J.; Blockhuys, Frank","2,4,5-Trimethoxy-1-nitrobenzene: a structure in the rare space group <i>P</i>4~2~","Acta Crystallographica Section E","2004","60","6","o1031","o1033","10.1107/S1600536804011651","","","0.71073","MoKα","","0.1188","0.0404","","","0.0976","0.1182","","","","","","0.998","","","","has coordinates,has Fobs","301803","2025-08-19","11:20:47",""
"2206203","13.9136","0.0007","13.9136","0.0007","4.7065","0.0004","90","","90","","90","","911.12","0.1","105","2","105","2","","","","","","","","4","P 42","P 4c","77","","L-threonyl-L-alanine","","- C7 H14 N2 O4 -","- C7 H14 N2 O4 -","- C28 H56 N8 O16 -","4","1","HG6197","Görbitz, Carl Henrik","<small>L</small>-Threonyl-<small>L</small>-alanine","Acta Crystallographica Section E","2005","61","7","o2012","o2014","10.1107/S1600536805017174","","","0.71073","MoKα","","0.0357","0.0293","","","0.0705","0.074","","","","","","1.091","","","","has coordinates,has Fobs","301803","2025-08-19","11:20:52",""
"2227695","20.2947","0.0004","20.2947","0.0004","9.0692","0.0004","90","","90","","90","","3735.38","0.19","293","2","293","2","","","","","","","","6","P 42","P 4c","77","","7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro- 1<i>H</i>-purin-9-ium tetrachloridoferrate(III)","","- C11 H15 Cl4 Fe N4 O4 -","- C11 H15 Cl4 Fe N4 O4 -","- C88 H120 Cl32 Fe8 N32 O32 -","8","2","JH2188","Wang, Ping Ping; Gong, Jiang; Ni, Shi-Feng","7-(1,3-Dioxolan-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1<i>H</i>-purin-9-ium tetrachloridoferrate(III)","Acta Crystallographica Section E","2010","66","10","m1247","","10.1107/S1600536810034720","","","0.71073","MoKα","","0.109","0.0992","","","0.1987","0.2065","","","","","","1.302","","","","has coordinates,has disorder,has Fobs","176789","2020-10-21","18:00:00",""
"2236140","19.9481","0.0013","19.9481","0.0013","7.341","0.0007","90","","90","","90","","2921.2","0.4","100","","100","","","","","","","","","3","P 42","P 4c","77","3-<i>epi</i>-Dammarenediol II 1.075 hydrate","3α,20(<i>S</i>)-Dihydroxydammar-24-ene 1.075 hydrate","","- C30 H54.14 O3.07 -","- C30 H54.14 O3.07 -","- C120 H216.56 O12.28 -","4","1","BV2209","Fun, Hoong-Kun; Chantrapromma, Suchada; Supriadin, Asep; Harneti, Desi; Supratman, Unang","3-<i>epi</i>-Dammarenediol II 1.075 hydrate: a dammarane triterpene from the bark of <i>Aglaia eximia</i>","Acta Crystallographica Section E","2012","68","11","o3089","o3090","10.1107/S1600536812040366","","","0.71073","MoKα","","0.0698","0.0582","","","0.1502","0.1616","","","","","","1.073","","","","has coordinates,has disorder","176798","2020-10-21","18:00:00",""
"2236267","19.9229","0.0001","19.9229","","7.3302","0.0001","90","","90","","90","","2909.52","0.04","100","2","100","2","","","","","","","","3","P 42","P 4c","77","(20<i>S</i>)-Dammar-24-ene-3β,20-diol","(1<i>R</i>,2<i>R</i>,5<i>R</i>,7<i>R</i>,10<i>R</i>,11<i>R</i>,14<i>S</i>, 15<i>R</i>)-14-[(2<i>S</i>)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11- pentamethyltetracyclo[8.7.0.0^2,7^.0^11,15^]heptadecan-5-ol monohydrate","","- C30 H54 O3 -","- C30 H54 O3 -","- C120 H216 O12 -","4","1","HB6931","Safariari, Agus; Supriadin, Asep; Supratman, Unang; Awang, Khalijah; Ng, Seik Weng","(20<i>S</i>)-Dammar-24-ene-3β,20-diol monohydrate from the bark of <i>Aglaia exima</i> (Meliaceae)","Acta Crystallographica Section E","2012","68","9","o2712","o2713","10.1107/S1600536812034976","","","1.54184","CuKα","","0.0818","0.0768","","","0.2605","0.2656","","","","","","1.147","","","","has coordinates,has disorder,has Fobs","176798","2020-10-21","18:00:00",""
"4025200","19.2693","0.0006","19.2693","0.0006","7.4979","0.0001","90","","90","","90","","2784.01","0.13","200","","200","","","","","","","","from U Wollongong","5","P 42","P 4c","77","","","","- C28 H39 N O4 Si -","- C28 H39 N O4 Si -","- C112 H156 N4 O16 Si4 -","4","1","","Thunwadee Ritthiwigrom; Anthony C. Willis; Stephen G. Pyne","Total Synthesis of Uniflorine A, Casuarine, Australine, 3-epi-Australine, and 3,7-Di-epi-australine from a Common Precursor","Journal of Organic Chemistry","2010","75","","815","824","10.1021/jo902355p","","","0.71073","MoKα","","0.0506","0.035","","0.0777","0.0732","0.0777","","","","","","0.8724","","","","has coordinates","301812","2025-08-19","20:48:21",""
"4025692","9.01","0.0004","9.01","0.0004","8.8021","0.0005","90","","90","","90","","714.56","0.06","296","2","296","2","","","","","","","see text","4","P 42","P 4c","77","","1-deoxy-5-thio-D-mannopyrano-3,6-lactone","","- C6 H8 O4 S -","- C6 H8 O4 S -","- C24 H32 O16 S4 -","4","1","","Thanikachalam Gunasundari; Srinivasan Chandrasekaran","Enantioselective and Protecting Group-Free Synthesis of 1-Deoxythionojirimycin, 1-Deoxythiomannojirimycin, and 1-Deoxythiotalonojirimycin","Journal of Organic Chemistry","2010","75","","6685","6688","10.1021/jo1010125","","x-ray","0.71073","MoKα","","0.041","0.035","","","0.0838","0.0882","","","","","","1.045","","","","has coordinates","301812","2025-08-19","20:48:23",""
"4031967","14.795","0.0003","14.795","0.0003","7.3373","0.0002","90","","90","","90","","1606.08","0.06","296","2","296","2","","","","","","","","5","P 42","P 4c","77","","","","- C14 H25 N O4 S -","- C14 H25 N O4 S -","- C56 H100 N4 O16 S4 -","4","1","","Dowling, Matthew S.; Fernando, Dilinie P.; Hou, Jie; Liu, Bo; Smith, Aaron C.","Two Scalable Syntheses of (S)-2-Methylazetidine.","The Journal of organic chemistry","2016","81","7","3031","3036","10.1021/acs.joc.6b00149","","","1.54178","CuKα","","0.0458","0.039","","","0.0981","0.1018","","","","","","1.071","","","","has coordinates","301828","2025-08-20","10:30:48",""
"4038675","20.4806","0.0008","20.4806","0.0008","7.7702","0.0003","90","","90","","90","","3259.2","0.2","130","2","130","2","","","","","","","","3","P 42","P 4c","77","","","","- C40 H44 N2 -","- C40 H44 N2 -","- C160 H176 N8 -","4","1","","Mądry, Tomasz; Czapik, Agnieszka; Kwit, Marcin","Point-to-Axial Chirality Transmission: A Highly Sensitive Triaryl Chirality Probe for Stereochemical Assignments of Amines","The Journal of Organic Chemistry","2020","","","","","10.1021/acs.joc.0c00734","","","1.54184","CuKα","","0.1319","0.1014","","","0.2557","0.3035","","","","","","1.016","","","","has coordinates","301828","2025-08-20","10:33:23",""
"4072133","15.502","0.002","15.502","0.002","5.8576","0.0012","90","","90","","90","","1407.7","0.4","200","2","200","2","","","","","","","","4","P 42","P 4c","77","","","","- C30 H46 F2 Zr -","- C30 H46 F2 Zr -","- C60 H92 F4 Zr2 -","2","0.5","","Klahn, Marcus; Arndt, Perdita; Spannenberg, Anke; Gansäuer, Andreas; Rosenthal, Uwe","Menthyl-Substituted Group 4 Metallocene Dihalides","Organometallics","2008","27","22","5846","","10.1021/om800605x","","","0.71073","MoKα","","0.0264","0.0179","","","0.04","0.0411","","","","","","0.902","","","","has coordinates","178610","2020-10-21","18:00:00",""
"4072135","15.3372","0.001","15.3372","0.001","6.4757","0.0004","90","","90","","90","","1523.28","0.17","200","2","200","2","","","","","","","","4","P 42","P 4c","77","","","","- C30 H46 Cl2 Hf -","- C30 H46 Cl2 Hf -","- C60 H92 Cl4 Hf2 -","2","0.5","","Klahn, Marcus; Arndt, Perdita; Spannenberg, Anke; Gansäuer, Andreas; Rosenthal, Uwe","Menthyl-Substituted Group 4 Metallocene Dihalides","Organometallics","2008","27","22","5846","","10.1021/om800605x","","","0.71073","MoKα","","0.0345","0.0145","","","0.0238","0.0254","","","","","","0.829","","","","has coordinates","178610","2020-10-21","18:00:00",""
"4072136","15.3556","0.0015","15.3556","0.0015","5.7986","0.0006","90","","90","","90","","1367.3","0.2","200","2","200","2","","","","","","","","4","P 42","P 4c","77","","","","- C30 H46 F2 Ti -","- C30 H46 F2 Ti -","- C60 H92 F4 Ti2 -","2","0.5","","Klahn, Marcus; Arndt, Perdita; Spannenberg, Anke; Gansäuer, Andreas; Rosenthal, Uwe","Menthyl-Substituted Group 4 Metallocene Dihalides","Organometallics","2008","27","22","5846","","10.1021/om800605x","","","0.71073","MoKα","","0.1071","0.0518","","","0.055","0.0644","","","","","","0.79","","","","has coordinates","178610","2020-10-21","18:00:00",""
"4072137","15.4892","0.0005","15.4892","0.0005","5.86566","0.00019","90","","90","","90","","1407.26","0.08","200","2","200","2","","","","","","","","4","P 42","P 4c","77","","","","- C30 H46 F2 Hf -","- C30 H46 F2 Hf -","- C60 H92 F4 Hf2 -","2","0.5","","Klahn, Marcus; Arndt, Perdita; Spannenberg, Anke; Gansäuer, Andreas; Rosenthal, Uwe","Menthyl-Substituted Group 4 Metallocene Dihalides","Organometallics","2008","27","22","5846","","10.1021/om800605x","","","0.71073","MoKα","","0.0251","0.0129","","","0.0264","0.0276","","","","","","0.982","","","","has coordinates","178610","2020-10-21","18:00:00",""
"4079803","29.741","0.002","29.741","0.002","5.8917","0.0005","90","","90","","90","","5211.4","0.7","100","2","100","2","","","","","","","","6","P 42","P 4c","77","","","","- C31.25 H25.5 Cl0.5 Fe2 N O4 -","- C31.25 H25.5 Cl0.5 Fe2 N O4 -","- C250 H204 Cl4 Fe16 N8 O32 -","8","2","","Raja, Muthukrishna; Iyer, Ratnasabapathy G.; Gwengo, Chengeto; Reger, Daniel L.; Pellechia, Perry J.; Smith, Mark D.; Pascui, Andrea E.","Design, Synthesis, and Structural Characterization of a New Class of Ferrocene-Containing Heterometallic Triple-Stranded Helicates","Organometallics","2013","32","1","95","","10.1021/om300843r","","","1.54178","CuKα","","0.0744","0.0572","","","0.1337","0.1425","","","","","","1.085","","","","has coordinates,has disorder","176467","2020-10-21","18:00:00",""
"4132016","13.4351","0.0002","13.4351","0.0002","10.3042","0.0002","90","","90","","90","","1859.93","0.05","100","2","100","2","","","","","","","","4","P 42","P 4c","77","","","","- C44 H60 Fe N2 -","- C44 H60 Fe N2 -","- C88 H120 Fe2 N4 -","2","0.5","","Schmidt, Valerie A.; Kennedy, C. Rose; Bezdek, Máté J; Chirik, Paul J.","Selective [1,4]-Hydrovinylation of 1,3-Dienes with Unactivated Olefins Enabled by Iron Diimine Catalysts.","Journal of the American Chemical Society","2018","140","9","3443","3453","10.1021/jacs.8b00245","","","1.54178","CuKα","","0.0304","0.0299","","","0.0762","0.0769","","","","","","0.944","","","","has coordinates","301835","2025-08-20","18:54:27",""
"4135356","10.40448","0.00016","10.40448","0.00016","9.2611","0.0002","90","","90","","90","","1002.54","0.03","140","0.1","140","0.1","","","","","","","","5","P 42","P 4c","77","","","","- C20 H24 Cl2 Fe N2 -","- C20 H24 Cl2 Fe N2 -","- C40 H48 Cl4 Fe2 N4 -","2","0.5","","Braconi, Elena; Götzinger, Alissa C; Cramer, Nicolai","Enantioselective Iron-Catalyzed Cross-[4+4]-Cycloaddition of 1,3-Dienes Provides Chiral Cyclooctadienes.","Journal of the American Chemical Society","2020","142","47","19819","19824","10.1021/jacs.0c09486","","x-ray","0.71073","MoKα","","0.0291","0.0259","","","0.0616","0.0633","","","","","","1.04","","","","has coordinates","259517","2020-12-04","02:20:16",""
"4302428","12.6773","0.0007","12.6773","0.0007","13.2398","0.0014","90","","90","","90","","2127.8","0.3","291","2","291","2","","","","","","","","8","P 42","P 4c","77","","","","- C36 H38 Cu4 I2 N6 O S4 W -","- C36 H38 Cu4 I2 N6 O S4 W -","- C72 H76 Cu8 I4 N12 O2 S8 W2 -","2","0.5","","Zhaorui Pan; Jiao Xu; Hegen Zheng; Kexuan Huang; Yizhi Li; Zijian Guo; Stuart R. Batten","Three New Heterothiometallic Cluster Polymers with Fascinating Topologies","Inorganic Chemistry","2009","48","","5772","5778","10.1021/ic802457j","","","0.71073","MoKα","","0.0621","0.0566","","","0.121","0.1223","","","","","","1.148","","","","has coordinates","176432","2020-10-21","18:00:00",""
"4304094","16.805","0.0016","16.805","0.0016","6.3272","0.0004","90","","90","","90","","1786.9","0.3","150","2","150","2","","","","","","","","5","P 42","P 4c","77","sa0517","","","- C20 H25 B Fe O2 -","- C20 H25 B Fe O2 -","- C80 H100 B4 Fe4 O8 -","4","1","","Joanna K. Day; Christopher Bresner; Natalie D. Coombs; Ian A. Fallis; Li-Ling Ooi; Simon Aldridge","Colorimetric Fluoride Ion Sensing by Polyborylated Ferrocenes: Structural Influences on Thermodynamics and Kinetics","Inorganic Chemistry","2008","47","","793","804","10.1021/ic701494p","","","0.71073","MoKα","","0.1338","0.0823","","","0.1793","0.2052","","","","","","1.061","","","","has coordinates","179078","2020-10-21","18:00:00",""
"4314849","11.558","0.0006","11.558","0.0006","9.5846","0.0005","90","","90","","90","","1280.38","0.12","100","2","100","2","","","","","","","","4","P 42","P 4c","77","","","","- C24 H47 Ir P2 -","- C24 H47 Ir P2 -","- C48 H94 Ir2 P4 -","2","0.5","","Travis J. Hebden; Karen I. Goldberg; D. Michael Heinekey; Xiawei Zhang; Thomas J. Emge; Alan S. Goldman; Karsten Krogh-Jespersen","Dihydrogen/Dihydride or Tetrahydride? An Experimental and Computational Investigation of Pincer Iridium Polyhydrides","Inorganic Chemistry","2010","49","","1733","1742","10.1021/ic902163w","","","0.71073","MoKα","","0.0181","0.0149","","","0.0338","0.0349","","","","","","1.001","","","","has coordinates","179228","2020-10-21","18:00:00",""
"4347076","14.8451","0.0002","14.8451","0.0002","12.2127","0.0003","90","","90","","90","","2691.4","0.08","293","2","293","2","","","","","","","","5","P 42","P 4c","77","","","","- C16 H32 Cu14 I12 N21 -","- C16 H32 Cu14 I12 N21 -","- C32 H64 Cu28 I24 N42 -","2","0.5","","Liu, Juan; Wang, Fei; Liu, Li-Yang; Zhang, Jian","Interpenetrated Three-Dimensional Copper-Iodine Cluster-Based Framework with Enantiopure Porphyrin-like Templates.","Inorganic chemistry","2016","55","4","1358","1360","10.1021/acs.inorgchem.5b02692","","","0.71073","MoKα","","0.054","0.0434","","","0.1079","0.1151","","","","","","1.055","","","","has coordinates","232157","2020-10-21","18:00:00",""
"7117397","15.8348","0.0003","15.8348","0.0003","16.3777","0.0005","90","","90","","90","","4106.56","0.17","150","2","150","2","","","","","","","","6","P 42","P 4c","77","","","","- C44 H56 Co N4 O4 U -","- C43.9995 H55.9995 Co N3.9999 O4 U -","- C175.998 H223.998 Co4 N15.9996 O16 U4 -","4","1","","Lucile Chatelain; Floriana Tuna; Jacques Pecaut; Marinella Mazzanti","A zig-zag uranyl(V)-Mn(II) single chain magnet with a high relaxation barrier","Chem.Commun.","2015","51","","11309","","10.1039/C5cc02945G","","","0.71073","MoKα","","0.0822","0.0525","","","0.1141","0.1316","","","","","","1.031","","","","has coordinates,has disorder","139951","2020-10-21","18:00:00",""
"7151129","12.9386","0.0008","12.9386","0.0008","8.5628","0.0007","90","","90","","90","","1433.48","0.17","120","2","120","2","","","","","","","","4","P 42","P 4c","77","","","","- C12 H24 N3 O3.5 -","- C12 H24 N3 O3.5 -","- C48 H96 N12 O14 -","4","1","","Hosseini, Masood; Grau, Jakob S.; Sørensen, Kasper K; Søtofte, Inger; Tanner, David; Murray, Anthony; Tønder, Janne E","Short and efficient diastereoselective synthesis of pyrrolidinone-containing dipeptide analogues.","Organic & biomolecular chemistry","2007","5","14","2207","2210","10.1039/b705093c","","","0.71073","MoKα","","0.1077","0.1025","","","0.2067","0.2087","","","","","","1.23","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7156327","27.1192","0.0008","27.1192","0.0008","6.0742","0.0002","90","","90","","90","","4467.3","0.2","100","2","100","2","","","","","","","","4","P 42","P 4c","77","","","","- C21 H32 N2 O6 -","- C21 H32 N2 O6 -","- C168 H256 N16 O48 -","8","2","","Niwetmarin, Worawat; Rego Campello, Hugo; Sparkes, Hazel A.; Aggarwal, Varinder K.; Gallagher, Timothy","(-)-Cytisine: Access to a stereochemically defined and functionally flexible piperidine scaffold.","Organic & biomolecular chemistry","2018","16","32","5823","5832","10.1039/c8ob01456f","","","0.71073","MoKα","","0.0649","0.0442","","","0.0809","0.0889","","","","","","1.024","","","","has coordinates","301861","2025-08-22","11:12:38",""
"7203303","19.8264","0.0005","19.8264","0.0005","9.446","0.0002","90","","90","","90","","3713.09","0.15","110","2","110","2","","","","","","","","6","P 42","P 4c","77","","","","- C45 H31 Cl Mn N4 O5 -","- C45 H31 Cl Mn N4 O5 -","- C180 H124 Cl4 Mn4 N16 O20 -","4","1","","George, Sumod; Lipstman, Sophia; Muniappan, Sankar; Goldberg, Israel","Porphyrin network solids: examples of supramolecular isomerism, noncentrosymmetric architectures and competing solvation","CrystEngComm","2006","8","5","417","","10.1039/b601889k","","","0.71073","MoKα","","0.094","0.0637","","","0.1656","0.192","","","","","","1.008","","","","has coordinates","180364","2020-10-21","18:00:00",""
"7205952","14.791","0.004","14.791","0.004","5.696","0.003","90","","90","","90","","1246.1","0.8","295","2","295","2","","","","","","","","6","P 42","P 4c","77","","","","- C5 H10 Mn2 N O12 P2 -","- C5 H10 Mn2 N O12 P2 -","- C20 H40 Mn8 N4 O48 P8 -","4","1","","Dong, Da-Peng; Sun, Zhen-Gang; Tong, Fei; Zhu, Yan-Yu; Chen, Kai; Jiao, Cheng-Qi; Wang, Cheng-Lin; Li, Chao; Wang, Wei-Nan","Synthesis, structure, surface photovoltage and magnetic properties of a novel 3D homochiral manganese phosphonate with right-handed helical chains","CrystEngComm","2011","13","10","3317","","10.1039/c1ce05053b","","","0.71073","MoKα","","0.048","0.0356","","","0.0738","0.0787","","","","","","1.05","","","","has coordinates","180390","2020-10-21","18:00:00",""
"7206979","14.015","0.003","14.015","0.003","6.6579","0.0013","90","","90","","90","","1307.7","0.5","223","2","223","2","","","","","","","","5","P 42","P 4c","77","","","","- C9 H11 Cu I2 N2 -","- C9 H11 Cu I2 N2 -","- C36 H44 Cu4 I8 N8 -","4","1","","Chan, Henry; Chen, Yang; Dai, Ming; Lü, Chun-Ning; Wang, Hui-Fang; Ren, Zhi-Gang; Huang, Zheng-Jun; Ni, Chun-Yan; Lang, Jian-Ping","Multi-dimensional iodocuprates of 4-cyanopyridinium and N,N′-dialkyl-4,4′-bipyridinium: syntheses, structures and dielectric properties","CrystEngComm","2012","14","2","466","","10.1039/c1ce05770g","","","0.71073","MoKα","","0.0366","0.0293","","","0.0496","0.0526","","","","","","0.991","","","","has coordinates","180400","2020-10-21","18:00:00",""
"7212832","19.5952","0.0016","19.5952","0.0016","5.2472","0.0004","90","","90","","90","","2014.8","0.3","293","2","293","2","","","","","","","","6","P 42","P 4c","77","","","","- C48 H36 Cl2 N4 O2 Zn -","- C48 H36 Cl2 N4 O2 Zn -","- C96 H72 Cl4 N8 O4 Zn2 -","2","0.5","","Bacchi, Alessia; Carcelli, Mauro; Chiodo, Tiziana; Pelagatti, Paolo","Diamondoid and square-grid networks based on bent wheel-and-axle diols","CrystEngComm","2010","12","12","4226","","10.1039/c0ce00173b","","","0.71073","MoKα","","0.0677","0.0399","","","0.0831","0.0904","","","","","","0.898","","","","has coordinates,has disorder","180459","2020-10-21","18:00:00",""
"7212833","19.589","0.007","19.589","0.007","5.149","0.002","90","","90","","90","","1975.8","1.3","293","2","293","2","","","","","","","","6","P 42","P 4c","77","","","","- C48 H36 Br2 N4 O2 Zn -","- C48 H36 Br2 N4 O2 Zn -","- C96 H72 Br4 N8 O4 Zn2 -","2","0.5","","Bacchi, Alessia; Carcelli, Mauro; Chiodo, Tiziana; Pelagatti, Paolo","Diamondoid and square-grid networks based on bent wheel-and-axle diols","CrystEngComm","2010","12","12","4226","","10.1039/c0ce00173b","","","0.71073","MoKα","","0.0741","0.0464","","","0.0996","0.1076","","","","","","0.924","","","","has coordinates,has disorder","180459","2020-10-21","18:00:00",""
"7213302","12.6541","0.0002","12.6541","0.0002","9.2145","0.0002","90","","90","","90","","1475.48","0.05","150","2","150","2","","","","","","","","4","P 42","P 4c","77","","","","- C13 H22 N2 O4 -","- C13 H22 N2 O4 -","- C52 H88 N8 O16 -","4","1","","Hammer, Kristin; Wang, Jing; Falck-Pedersen, Mette Lene; Rømming, Christian; Undheim, Kjell","Stereoselectivity in the synthesis of conformationally constrained vicinally dihydroxylated cyclic α-amino acids","Journal of the Chemical Society, Perkin Transactions 1","2000","","11","1691","","10.1039/b001779p","","","0.71073","MoKα","","0.0581","0.0494","","","0.1155","0.1212","","","","","","1.071","","","","has coordinates,has disorder","301864","2025-08-22","15:14:31",""
"7219583","14.958","0.0018","14.958","0.0018","9.05","0.002","90","","90","","90","","2024.9","0.6","296","2","296","2","","","","","","","","6","P 42","P 4c","77","","","","- C4 H10 Mn4 N4 O16 P4 -","- C4 H10 Mn4 N4 O16 P4 -","- C16 H40 Mn16 N16 O64 P16 -","4","1","","He, Yongke; Yan, Yan; Wu, Junbiao; Song, Xiaowei","Ionothermal synthesis of a new three-dimensional manganese(II) phosphate with DFT-zeotype structure","RSC Adv.","2015","","","","","10.1039/C5RA01350J","","","0.71073","MoKα","","0.0417","0.0349","","","0.0853","0.0913","","","","","","1.064","","","","has coordinates,has disorder","180526","2020-10-21","18:00:00",""
"7228218","16.984","0.002","16.984","0.002","21.78","0.004","90","","90","","90","","6282.6","1.6","100","","100","","","","","","","","","5","P 42","P 4c","77","","","","- C59 H55 Cd2 N9 O20 -","- C59 H55 Cd2 N9 O20 -","- C236 H220 Cd8 N36 O80 -","4","1","","Boer, Stephanie A.; Turner, David R.","A robust metallomacrocyclic motif for the formation interpenetrated coordination polymers","CrystEngComm","2017","19","17","2402","","10.1039/C7CE00498B","","","0.7108","Synchrotron","","0.1415","0.0883","","","0.261","0.3085","","","","","","1.048","","","","has coordinates,has disorder","196237","2020-10-21","18:00:00",""
"7236644","13.6593","0.0002","13.6593","0.0002","12.0051","0.0004","90","","90","","90","","2239.87","0.09","45","2","45","2","","","","","","","","6","P 42","P 4c","77","","","","- C24 H42 Cu4 N4 O17 S4 -","- C24 H32 Cu4 N4 O14 S4 -","- C48 H64 Cu8 N8 O28 S8 -","2","0.5","","Mon, Marta; Qu, Xiaoni; Ferrando-Soria, Jesús; Pellicer-Carreño, Isaac; Sepúlveda-Escribano, Antonio; Ramos-Fernandez, Enrique V.; Jansen, Johannes C.; Armentano, Donatella; Pardo, Emilio","Fine-tuning of the confined space in microporous metal‒organic frameworks for efficient mercury removal","Journal of Materials Chemistry A","2017","5","38","20120","","10.1039/C7TA06199D","","x-ray","0.67165","synchrotron","","0.0696","0.0516","","","0.1215","0.1329","","","","","","0.957","","","","has coordinates","236381","2020-10-21","18:00:00",""
"7236645","13.0954","0.0015","13.0954","0.0015","11.5653","0.0013","90","","90","","90","","1983.3","0.4","90","2","90","2","","","","","","","","8","P 42","P 4c","77","","","","- C24 H38 Cl Cu4 Hg0.5 N4 O15 S4 -","- C24 H32 Cl Cu4 Hg0.5 N4 O15 S4 -","- C48 H64 Cl2 Cu8 Hg N8 O30 S8 -","2","0.5","","Mon, Marta; Qu, Xiaoni; Ferrando-Soria, Jesús; Pellicer-Carreño, Isaac; Sepúlveda-Escribano, Antonio; Ramos-Fernandez, Enrique V.; Jansen, Johannes C.; Armentano, Donatella; Pardo, Emilio","Fine-tuning of the confined space in microporous metal‒organic frameworks for efficient mercury removal","Journal of Materials Chemistry A","2017","5","38","20120","","10.1039/C7TA06199D","","","0.71073","MoKα","","0.1177","0.1045","","","0.2617","0.2708","","","","","","1.044","","","","has coordinates","236381","2020-10-21","18:00:00",""
"7236646","12.9735","0.0002","12.9735","0.0002","11.5283","0.0003","90","","90","","90","","1940.35","0.07","45","2","45","2","","","","","","","","8","P 42","P 4c","77","","","","- C24 H34 Cl2 Cu4 Hg N4 O14 S4 -","- C24 H26 Cl2 Cu4 Hg N4 O13 S4 -","- C48 H52 Cl4 Cu8 Hg2 N8 O26 S8 -","2","0.5","","Mon, Marta; Qu, Xiaoni; Ferrando-Soria, Jesús; Pellicer-Carreño, Isaac; Sepúlveda-Escribano, Antonio; Ramos-Fernandez, Enrique V.; Jansen, Johannes C.; Armentano, Donatella; Pardo, Emilio","Fine-tuning of the confined space in microporous metal‒organic frameworks for efficient mercury removal","Journal of Materials Chemistry A","2017","5","38","20120","","10.1039/C7TA06199D","","","0.6889","Synchrotron","","0.0831","0.0799","","","0.2319","0.237","","","","","","0.996","","","","has coordinates","236381","2020-10-21","18:00:00",""
"7703986","14.273","0.0003","14.273","0.0003","13.9589","0.0003","90","","90","","90","","2843.69","0.1","293","2","293","2","","","","","","","","6","P 42","P 4c","77","","","","- C48 H56 Cu4 N8 O16 S4 -","- C48 H56 Cu4 N8 O16 S4 -","- C96 H112 Cu8 N16 O32 S8 -","2","0.5","","Zhang, Pei-Lu; Hou, Xiao-Xiao; Liu, Mei-Rong; Huang, Fu-Ping; Qin, Xiu-Ying","Two novel chiral tetranucleate copper-based complexes: crystal structures, nanoparticles, and inhibiting angiogenesis and the growth of human breast cancer by regulating the VEGF/VEGFR2 signal pathway in vitro.","Dalton transactions (Cambridge, England : 2003)","2020","49","18","6043","6055","10.1039/d0dt00380h","","x-ray","0.71073","MoKα","","0.0765","0.0512","","","0.1435","0.1676","","","","","","1.079","","","","has coordinates,has disorder","301878","2025-08-22","23:11:00",""
"7715943","17.8926","0.0003","17.8926","0.0003","24.3239","0.0005","90","","90","","90","","7787.2","0.2","180","2","180.15","","","","","","","","","7","P 42","P 4c","77","","","","- C62 H48 F12 N8 Ni2 O12 S4 -","- C62 H48 F12 N8 Ni2 O12 S4 -","- C248 H192 F48 N32 Ni8 O48 S16 -","4","1","","Schreck, Constantin; Schönfeld, Sophie; Liebing, Phil; Hörner, Gerald; Weber, Birgit","Binucleating Jäger-type {(N<sub>2</sub>O<sub>2</sub>)<sub>2</sub>}<sup>4-</sup> ligands: magnetic and electronic interactions of Fe(II), Ni(II) and Cu(II) across an in-plane TTF-bridge.","Dalton transactions (Cambridge, England : 2003)","2024","53","21","9092","9105","10.1039/d4dt00479e","","","0.71073","MoKα","","0.1274","0.0572","","","0.118","0.1447","","","","","","0.938","","","","has coordinates,has disorder","293156","2024-07-05","17:01:38",""
"9008080","7.98","","7.98","","9.78","","90","","90","","90","","622.794","","","","123.15","","","","","","","","","3","P 42","P 4c","77","","","Gwihabaite","- H4 N2 O3 -","- H4 N2 O3 -","- H32 N16 O24 -","8","2","","Amoros, J. L.; Arrese, F.; Canut, M.","The crystal structure of the low-temperature phase of NH4NO3(V) at -150 deg C Note: sample at T = -150 C, this is a low temperature form","Zeitschrift fur Kristallographie","1962","117","","92","107","10.1524/zkri.1962.117.2-3.92","","","","","","","","","","","","","","","","","","","","","has coordinates","294031","2024-08-07","17:26:34",""
"9011070","7.62","","7.62","","8.19","","90","","90","","90","","475.547","","","","","","","","","","","","","4","P 42","P 4c","77","","","Pinnoite","- B2 H6 Mg O7 -","- B2 H6 Mg O7 -","- B8 H24 Mg4 O28 -","4","1","","Krogh-Moe J","A note on the structure of pinnoite","Acta Crystallographica","1967","23","","500","501","10.1107/S0365110X67003044","","","","","","","","","","","","","","","","","","","","","has coordinates","283658","2023-05-10","17:55:48",""
"9011880","7.614","","7.614","","8.1898","","90","","90","","90","","474.787","","","","","","","","","","","","","4","P 42","P 4c","77","","","Pinnoite","- B2 H6 Mg O7 -","- B2 H6 Mg O7 -","- B8 H24 Mg4 O28 -","4","1","","Genkina, E. A.; Malinovskii, Y. A.","Refinement of the structure of pinnoite: Location of hydrogen atoms","Soviet Physics Crystallography","1983","28","","475","477","","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:45",""