# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-07T12:50:16+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'C 1 2/n 1' 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
"1506432","28.15","0.04","7.284","0.012","18.04","0.03","90","","113.028","0.01","90","","3404","9","293","2","293","2","","","","","","","","5","C 1 2/n 1","-C 2yac","15","","","","- C41 H24 Cl2 F6 O4 -","- C41 H24 Cl2 F6 O4 -","- C164 H96 Cl8 F24 O16 -","4","0.5","","Colquhoun, Howard M.; Zhu, Zhixue; Dudman, Christopher C.; O'Mahoney, Caroline A.; Williams, David J.; Drew, Michael G. B.","Synthesis of Strained Macrocyclic Biaryls for Enthalpy-Driven Ring-Opening Polymerization","Macromolecules","2005","38","25","10413","","10.1021/ma0517796","","","0.71073","MoKα","","0.1131","0.0851","","","0.2027","0.2273","","","","","","1.22","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1509729","6.364","","10.975","","13.999","","90","","108.29","","90","","928.363","","","","","","","","","","","","","4","C 1 2/n 1","-C 2yac","15","","Ag2 Mg (P2 S6)","","- Ag2.02 Mg0.5 P2 S6 -","- Ag2.02 Mg0.5 P2 S6 -","- Ag8.08 Mg2 P8 S24 -","4","0.5","","Joergens, S.; Mewis, A.","Die Kristallstrukturen von Hexachalcogeno-Hypodiphosphaten des Magnesiums und Zinks","Zeitschrift fuer Anorganische und Allgemeine Chemie","2004","630","","51","57","10.1002/zaac.200300244","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1559957","18.7488","","7.1526","","29.1812","","90","","93.7725","","90","","3904.8","","298","","298","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O5.10945 S -","- C112 H64 N16 Na16 O81.7512 S16 -","16","2","","Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander","Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate","IUCrJ","2021","8","1","139","147","10.1107/S2052252520015912","","x-ray","0.5","synchrotron","","0.1659","0.0548","","","0.0489","0.0567","","","","2.32","2.32","1.74","","","","has coordinates","261806","2021-02-05","14:57:46",""
"1559958","18.747","","7.1519","","29.1807","","90","","93.7723","","90","","3903.97","","298","","298","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O5.10945 S -","- C112 H64 N16 Na16 O81.7512 S16 -","16","2","","Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander","Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate","IUCrJ","2021","8","1","139","147","10.1107/S2052252520015912","","x-ray","0.5","synchrotron","","0.1347","0.0539","","","0.0512","0.0563","","","","2.55","2.55","1.95","","","","has coordinates","261806","2021-02-05","14:57:46",""
"1559959","18.6705","","7.123","0.0001","29.1292","0.0001","90","","93.6645","","90","","3865.97","0.06","210","","210","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O5.1094 S -","- C112 H64 N16 Na16 O81.7504 S16 -","16","2","","Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander","Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate","IUCrJ","2021","8","1","139","147","10.1107/S2052252520015912","","x-ray","0.5","synchrotron","","0.1159","0.0518","","","0.0505","0.0544","","","","2.53","2.53","2.04","","","","has coordinates","261806","2021-02-05","14:57:46",""
"1559960","18.5979","","7.0922","","29.0731","","90","","93.5819","0.0001","90","","3827.25","0.0004","90","","90","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O5.1094 S -","- C112 H64 N16 Na16 O81.7504 S16 -","16","2","","Rekis, Toms; Schaller, Achim M.; Kotla, Surya Rohith; Schönleber, Andreas; Noohinejad, Leila; Tolkiehn, Martin; Paulmann, Carsten; van Smaalen, Sander","Single-crystal-to-single-crystal phase transitions of commensurately modulated sodium saccharinate 1.875-hydrate","IUCrJ","2021","8","1","139","147","10.1107/S2052252520015912","","x-ray","0.5","synchrotron","","0.0883","0.0486","","","0.0511","0.0534","","","","2.73","2.73","2.32","","","","has coordinates","261806","2021-02-05","14:57:46",""
"2108567","18.6212","0.0001","7.11555","0.00005","29.1642","0.0002","90","","93.4511","0.0006","90","","3857.25","0.04","95","","95","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","Sodium Saccharinate 1.875-Hydrate","Sodium Saccharinate 1.875-Hydrate","","- C7 H4 N Na O4.875 S -","- C7 H4 N Na O4.875 S -","- C112 H64 N16 Na16 O78 S16 -","16","2","","Rekis, Toms; Schönleber, Andreas; van Smaalen, Sander","On the puzzling case of sodium saccharinate 1.875-hydrate: structure description in (3+1)-dimensional superspace","Acta Crystallographica Section B","2020","76","1","","","10.1107/S2052520619014938","","x-ray","0.56089","AgKα","","0.0851","0.0539","","","0.0618","0.0651","","","","2.17","2.17","1.87","","","","has coordinates,has Fobs","245373","2020-10-21","18:00:00",""
"2238979","19.687","0.003","6.3064","0.001","20.611","0.003","90","","97.85","0.003","90","","2535","0.7","100","2","100","2","","","","","","","","4","C 1 2/n 1","-C 2yac","15","","5-Imino-3,4-diphenyl-1<i>H</i>-pyrrol-2-one","","- C16 H12 N2 O -","- C16 H12 N2 O -","- C128 H96 N16 O8 -","8","1","JJ2181","Bulatov, Evgeny; Chulkova, Tatiana; Haukka, Matti","5-Imino-3,4-diphenyl-1<i>H</i>-pyrrol-2-one","Acta Crystallographica Section E","2014","70","2","o162","","10.1107/S1600536814001032","","","0.71073","MoKα","","0.0972","0.0426","","","0.0815","0.0967","","","","","","0.996","","","","has coordinates,has Fobs","176432","2020-10-21","18:00:00",""
"4303424","7.2379","0.0005","13.6844","0.001","22.2997","0.0016","90","","99.146","0.001","90","","2180.6","0.3","90","2","90","2","","","","","","","","5","C 1 2/n 1","-C 2yac","15","[(tz2N2)Cd(NH3)2(H2O)2]n","","","- C2 H10 Cd N12 O2 -","- C2 H10 Cd N12 O2 -","- C16 H80 Cd8 N96 O16 -","8","1","","Guo-Hong Tao; Brendan Twamley; Jean'ne M. Shreeve","Energetic Nitrogen-Rich Cu(II) and Cd(II) 5,5'-Azobis(tetrazolate) Complexes","Inorganic Chemistry","2009","48","","9918","9923","10.1021/ic901492r","","","0.71073","MoKα","","0.0396","0.0322","","","0.0834","0.0886","","","","","","1.038","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"4311587","14.842","0.005","5.9083","0.001","23.241","0.002","90","","99.07","0.02","90","","2012.5","0.8","293","2","293","2","","","","","","","","6","C 1 2/n 1","-C 2yac","15","","","","- C14 H30 N2 Ni2 O2 S4 -","- C14 H28 N2 Ni2 O2 S4 -","- C56 H112 N8 Ni8 O8 S16 -","4","0.5","","F. Ekkehardt Hahn; Christian Ochs; Thomas Lügger; Roland Fröhlich","An Unsymmetrical Tripodal Ligand with NOS2-Donor Set: Coordination Chemistry with Nickel(II) and Zinc(II)","Inorganic Chemistry","2004","43","","6101","6107","10.1021/ic0491940","","","0.71073","MoKα","","0.0558","0.0423","","","0.1052","0.1133","","","","","","1.081","","","","has coordinates","179154","2020-10-21","18:00:00",""
"4322965","18.624","0.008","17.16","0.002","15.998","0.006","90","","117.82","0.02","90","0.009","4522","3","293","2","293","2","","","","","","","","6","C 1 2/n 1","-C 2yac","15","","","","- C24 H54 Cl4 Cu2 N18 O20 -","- C24 H50 Cl4 Cu2 N18 O19 -","- C96 H200 Cl16 Cu8 N72 O76 -","4","0.5","","Paul V. Bernhardt; Elizabeth J. Hayes","Aminotriazines as Locking Fragments in Macrocyclic Synthesis","Inorganic Chemistry","1998","37","","4214","4219","10.1021/ic980243g","","","0.71073","MoKα","","0.1165","0.0898","","0.2653","0.2344","","","","1.138","1.188","1.188","","","","","has coordinates,has disorder","179332","2020-10-21","18:00:00",""
"4504287","13.0083","0.001","7.316","0.0006","16.8582","0.0013","90","","101.922","0.001","90","","1569.8","0.2","295","2","295","2","","","","","","","","5","C 1 2/n 1","-C 2yac","15","","","","- C10 H12 Cu N12 O3 -","- C10 H12 Cu N12 O3 -","- C40 H48 Cu4 N48 O12 -","4","0.5","","Li, Zhen; Li, Mian; Zhou, Xiao-Ping; Wu, Tao; Li, Dan; Ng, Seik Weng","Metal-Directed Supramolecular Architectures: From Mononuclear to 3D Frameworks Based on In Situ Tetrazole Ligand Synthesis","Crystal Growth & Design","2007","7","10","1992","","10.1021/cg0702333","","","0.71073","MoKα","","0.045","0.0414","","","0.1113","0.1135","","","","","","1.129","","","","has coordinates","179577","2020-10-21","18:00:00",""
"4504290","20.1345","0.0005","10.5451","0.0003","13.3534","0.0003","90","","131.39","","90","","2127.04","0.09","293","2","293","2","","","","","","","","6","C 1 2/n 1","-C 2yac","15","","","","- C5 H4 Cd2 N6 O5 S -","- C5 H4 Cd2 N6 O5 S -","- C40 H32 Cd16 N48 O40 S8 -","8","1","","Li, Zhen; Li, Mian; Zhou, Xiao-Ping; Wu, Tao; Li, Dan; Ng, Seik Weng","Metal-Directed Supramolecular Architectures: From Mononuclear to 3D Frameworks Based on In Situ Tetrazole Ligand Synthesis","Crystal Growth & Design","2007","7","10","1992","","10.1021/cg0702333","","","0.71073","MoKα","","0.0242","0.0233","","","0.0588","0.0597","","","","","","1.082","","","","has coordinates","179577","2020-10-21","18:00:00",""
"4512310","12.4909","0.0005","7.9389","0.0002","14.8184","0.0005","90","","113.001","0.004","90","","1352.63","0.09","300","","300","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","","","","- C10 H10 B F4 I N2 -","- C10 H10 B F4 I N2 -","- C40 H40 B4 F16 I4 N8 -","4","0.5","","Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L.","Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues.","Crystal Growth & Design","2014","14","12","6294","6301","10.1021/cg500983s","","","1.54184","CuKα","","0.1434","0.1374","","0.3561","0.341","0.3561","","","","","","0.9941","","","","has coordinates,has disorder","210387","2020-10-21","18:00:00",""
"4512314","12.5366","0.0007","8.0714","0.0004","14.923","0.0009","90","","113.319","0.007","90","","1386.68","0.15","300","","300","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","","","","- C10 H10 Cl I N2 O4 -","- C10 H10 Cl I N2 O4 -","- C40 H40 Cl4 I4 N8 O16 -","4","0.5","","Kim, Yejin; Mckinley, Emma J.; Christensen, Kirsten E.; Rees, Nicholas H.; Thompson, Amber L.","Toward the Understanding of Modulation in Molecular Materials: Barluenga's Reagent and its Analogues.","Crystal Growth & Design","2014","14","12","6294","6301","10.1021/cg500983s","","","1.5418","CuKα","","0.0852","0.0788","","0.2316","0.2127","0.2316","","","","","","0.9764","","","","has coordinates,has disorder","210387","2020-10-21","18:00:00",""
"4518336","19.625","0.0006","17.8886","0.0005","17.9372","0.0006","90","","93.187","0.003","90","","6287.4","0.3","293.8","0.1","293.8","0.1","","","","","","","","5","C 1 2/n 1","-C 2yac","15","","","","- C32 H16 F10 Ir N5 -","- C32 H16 F10 Ir N5 -","- C256 H128 F80 Ir8 N40 -","8","1","","He, Jian; Bai, Zhi-Qin; Yuan, Pan-Feng; Wu, Li-Zhu; Liu, Qiang","Highly Efficient Iridium-Based Photosensitizers for Thia-Paternò‒Büchi Reaction and Aza-Photocyclization","ACS Catalysis","2020","","","446","455","10.1021/acscatal.0c05005","","","0.71073","MoKα","","0.0618","0.0445","","","0.1167","0.1283","","","","","","1.086","","","","has coordinates","260082","2020-12-22","22:23:26",""
"7029178","25.7533","0.0012","15.5665","0.0007","31.1574","0.0014","90","","101.964","0.001","90","","12219.3","1","416","2","416","2","","","","","","","synthesis as described","7","C 1 2/n 1","-C 2yac","15","","","","- C117 H132.25 Cl0 Ir2 N19.75 O0.75 Ru -","- C116.892 H132.344 Ir2 N19.834 O0.806 Ru -","- C467.568 H529.376 Ir8 N79.336 O3.224 Ru4 -","4","0.5","","Sandroni, Martina; Zysman-Colman, Eli","Exploring energy transfer in luminescent heterometallic ruthenium-iridium ion pairs.","Dalton transactions (Cambridge, England : 2003)","2014","43","9","3676","3680","10.1039/c3dt53170h","","x-ray","1.54178","CuKα","","0.0801","0.0745","","","0.2077","0.2127","","","","","","1.08","","","","has coordinates","179997","2020-10-21","18:00:00",""
"7053067","14.4975","0.0008","23.6838","0.0016","23.5318","0.0016","90","","104.979","0.006","90","","7805.2","0.9","293","2","293","2","","","","","","","","6","C 1 2/n 1","-C 2yac","15","","","","- C28 H34 N7 Ni O17 Sm -","- C28 H30 N7 Ni O17 Sm -","- C224 H240 N56 Ni8 O136 Sm8 -","8","1","","Sarwar, Masood; Madalan, Augustin M.; Tiseanu, Carmen; Novitchi, Ghenadie; Maxim, Catalin; Marinescu, Gabriela; Luneau, Dominique; Andruh, Marius","A new synthetic route towards binuclear 3d‒4f complexes, using non-compartmental ligands derived from o-vanillin. Syntheses, crystal structures, magnetic and luminescent properties","New Journal of Chemistry","2013","37","8","2280","","10.1039/c3nj00199g","","","0.71073","MoKα","","0.0661","0.0308","","","0.0505","0.0562","","","","","","0.81","","","","has coordinates","180084","2020-10-21","18:00:00",""
"7218175","57.264","0.002","9.8858","0.0002","22.2965","0.0008","90","","93.908","0.003","90","","12592.7","0.7","292","2","292","","","","","","","","","7","C 1 2/n 1","-C 2yac","15","","[N-(2-pyridinyle)diphenylephosphinic amide-kappa-O chlorotriphenyltin(IV)]","","- C35 H30 Cl N2 O P Sn -","- C35 H30 Cl N2 O P Sn -","- C560 H480 Cl16 N32 O16 P16 Sn16 -","16","2","","Gholivand, K.; Gholami, A.; Tizhoush, S. K.; Schenk, K. J.; Fadaei, F.; Bahrami, A.","Steric and electronic control over the structural diversity of N-(n-pyridinyl) diphenylphosphinic amides (n = 2 and 4) as difunctional ligands in triphenyltin(iv) adducts","RSC Adv.","2014","4","84","44509","","10.1039/C4RA06212D","","","0.71073","MoKα","","0.0377","0.0252","","","0.0561","0.0602","","","","","","1.023","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"7239684","23.5305","0.0006","18.3481","0.0005","22.9597","0.0006","90","","110.077","0.0012","90","","9310.3","0.4","296","2","296.15","","","","","","","","","6","C 1 2/n 1","-C 2yac","15","","","","- C37 H29 Co2 N7 O11 Si -","- C37 H29 Co2 N7 O11 Si -","- C296 H232 Co16 N56 O88 Si8 -","8","1","","Sun, Jing; Zhou, Tao; Pan, Dalong; Zhang, Xinzhu; Wang, Yuying; Shi, Yao-Cheng; Yu, Huaguang","Synthesis, structure, and photoluminescence properties of coordination polymers of 4,4′,4′′,4′′′-tetrakiscarboxyphenylsilane and 3,5-bis(1′,2′,4′-triazol-1′-yl)pyridine","CrystEngComm","2020","22","3","534","545","10.1039/C9CE01529A","","","0.71073","MoKα","","0.0547","0.0415","","","0.1131","0.1223","","","","","","1.04","","","","has coordinates","257495","2020-10-21","18:00:00",""
"7702028","34.648","0.002","27.6088","0.0013","14.0477","0.0009","90","","101.403","0.007","90","","13172.6","1.3","150","","150","","","","","","","","","5","C 1 2/n 1","-C 2yac","15","","","","- C114 H72 N12 O36 Re6 -","- C114 H72 N12 O36.416 Re6 -","- C456 H288 N48 O145.664 Re24 -","4","0.5","","Nagarajaprakash, R.; Govindarajan, R.; Manimaran, Bala","One-pot synthesis of oxamidato-bridged hexarhenium trigonal prisms adorned with ester functionality.","Dalton transactions (Cambridge, England : 2003)","2015","44","26","11732","11740","10.1039/c5dt01102g","","","0.71073","MoKα","","0.1131","0.0629","","","0.1562","0.1779","","","","","","1.037","","","","has coordinates,has disorder","233433","2020-10-21","18:00:00",""
"8103402","6.343","","10.938","","13.946","","90","","108.23","","90","","919.006","","","","","","","","","","","","","4","C 1 2/n 1","-C 2yac","15","","Ag2 Mn (P2 S6)","","- Ag2 Mn P2 S6 -","- Ag1.98 Mn P2 S6 -","- Ag7.92 Mn4 P8 S24 -","4","0.5","","Brec, R.; van der Lee, A.; Evain, M.; Boucher, F.","Temperature dependence of the silver distribution in Ag2MnP2S6 by single crystal X-ray diffraction","Zeitschrift fuer Kristallographie (149,1979-)","1993","203","","247","264","","","","","","","","","","","","","","","","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""