# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T17:38:14+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'Physical chemistry chemical physics : PCCP') AND volume = 14 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
"7207309","7.6535","0.0003","18.7315","0.0008","8.4452","0.0004","90","","99.254","0.002","90","","1194.96","0.09","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","acetonitrile silver bistriflimide","acetonitrile silver bis(trifluoromethyl)sulfonylimide","","- C4 H3 Ag F6 N2 O4 S2 -","- C4 H3 Ag F6 N2 O4 S2 -","- C16 H12 Ag4 F24 N8 O16 S8 -","4","1","","Schaltin, Stijn; Brooks, Neil R.; Stappers, Linda; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","High current density electrodeposition from silver complex ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","5","1706","1715","10.1039/c2cp22987k","","","1.54178","CuKα","","0.0415","0.0387","","","0.0955","0.0974","","","","","","1.105","","","","has coordinates","180404","2020-10-21","18:00:00",""
"7207310","14.9257","0.0003","8.6793","0.0002","16.5837","0.0003","90","","108.698","0.001","90","","2034.94","0.07","100","2","100","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","bis(1-ethylimidazome)silver bistrifimide","bis(1-ethylimidazome)silver bis(trifluoromethyl)sulfonylimide","","- C12 H16 Ag F6 N5 O4 S2 -","- C12 H16 Ag F6 N5 O4 S2 -","- C48 H64 Ag4 F24 N20 O16 S8 -","4","1","","Schaltin, Stijn; Brooks, Neil R.; Stappers, Linda; Van Hecke, Kristof; Van Meervelt, Luc; Binnemans, Koen; Fransaer, Jan","High current density electrodeposition from silver complex ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","5","1706","1715","10.1039/c2cp22987k","","","1.54178","CuKα","","0.0341","0.0297","","","0.0708","0.0731","","","","","","1.054","","","","has coordinates","180404","2020-10-21","18:00:00",""
"7207311","13.773","0.004","6.7999","0.0018","15.291","0.004","90","","96.715","0.003","90","","1422.3","0.7","120","2","120","2","","","","","","","","7","P 1 21/m 1","-P 2yb","11","7-(Methylsulfinyl)-14-phenylbenzo(5,6)tetraceno(1,12,11,10- jklmna)acridin-14-ium hexafluorophosphate(V), acetonitrile solvate","7-(Methylsulfinyl)-14-phenylbenzo[5,6]tetraceno[1,12,11,10-jklmna]acridin-14-ium hexafluorophosphate(V), acetonitrile solvate","","- C36 H23 F6 N2 O P S -","- C36 H23 F6 N2 O P S -","- C72 H46 F12 N4 O2 P2 S2 -","2","0.5","","Benniston, Andrew C.; Hagon, Jerry; He, Xiaoyan; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Clegg, William; Harrington, Ross W.","Photoinduced charge shift and charge recombination through an alkynyl spacer for an expanded acridinium-based dyad.","Physical chemistry chemical physics : PCCP","2012","14","9","3194","3199","10.1039/c2cp23273a","","","0.6709","synchrotron","","0.0909","0.0755","","","0.2157","0.2342","","","","","","1.051","","","","has coordinates,has disorder","180404","2020-10-21","18:00:00",""
"7207312","14.1772","0.0019","14.2156","0.0018","13.9291","0.0019","90","","97.092","0.003","90","","2785.8","0.6","291","2","291","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C34 H24 N6 O2 -","- C34 H24 N6 O2 -","- C136 H96 N24 O8 -","4","1","","Zhang, Ming-Dao; Pan, Hao; Ju, Xue-Hai; Ji, Ya-Jun; Qin, Ling; Zheng, He-Gen; Zhou, Xing-Fu","Improvement of dye-sensitized solar cells' performance through introducing suitable heterocyclic groups to triarylamine dyes.","Physical chemistry chemical physics : PCCP","2012","14","8","2809","2815","10.1039/c2cp23876d","","","0.71073","MoKα","","0.1213","0.0574","","","0.1221","0.137","","","","","","1.013","","","","has coordinates,has disorder","176432","2020-10-21","18:00:00",""
"7207676","9.119","0.007","10.382","0.008","15.374","0.011","105.468","0.009","95.318","0.009","100.648","0.01","1363.1","1.8","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H26 N2 O4 S -","- C32 H26 N2 O4 S -","- C64 H52 N4 O8 S2 -","2","1","","Cai, Minmin; Gao, Zhiqiang; Zhou, Xinhui; Wang, Xupeng; Chen, Shufen; Zhao, Yuezhi; Qian, Yan; Shi, Naien; Mi, Baoxiu; Xie, Linghai; Huang, Wei","A small change in molecular structure, a big difference in the AIEE mechanism.","Physical chemistry chemical physics : PCCP","2012","14","15","5289","5296","10.1039/c2cp23040b","","","0.71073","MoKα","","0.0513","0.0414","","","0.115","0.1219","","","","","","1.063","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207677","7.4253","0.0004","18.6837","0.0011","7.9579","0.0005","90","","96.325","0.006","90","","1097.3","0.11","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C23 H26 B F2 N5 -","- C23 H26 B F2 N5 -","- C46 H52 B2 F4 N10 -","2","1","","Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Clegg, William; Harrington, Ross W.","Exploring Förster electronic energy transfer in a decoupled anthracenyl-based borondipyrromethene (bodipy) dyad.","Physical chemistry chemical physics : PCCP","2012","14","13","4447","4456","10.1039/c2cp23868c","","","0.71073","MoKα","","0.0896","0.0455","","","0.0973","0.1053","","","","","","0.873","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207678","11.893","0.0003","15.14","0.0003","17.8155","0.0004","90","","93.888","0.002","90","","3200.48","0.13","150","2","150","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C39 H36 B F2 N5 -","- C39 H36 B F2 N5 -","- C156 H144 B4 F8 N20 -","4","1","","Bai, Dan; Benniston, Andrew C.; Hagon, Jerry; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Clegg, William; Harrington, Ross W.","Exploring Förster electronic energy transfer in a decoupled anthracenyl-based borondipyrromethene (bodipy) dyad.","Physical chemistry chemical physics : PCCP","2012","14","13","4447","4456","10.1039/c2cp23868c","","","1.54184","CuKα","","0.0505","0.043","","","0.1157","0.1211","","","","","","1.035","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207679","15.67","0.007","8.175","0.01","18.648","0.007","90","","110.21","0.05","90","","2242","3","295","2","295","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1461","0.0966","","","0.2391","0.2896","","","","","","1.109","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207680","15.409","0.011","8.078","0.007","18.56","0.03","90","","110.54","0.13","90","","2163","5","295","2","295","2","","","250000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1439","0.0966","","","0.2305","0.2682","","","","","","1.063","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207681","15.186","0.019","7.967","0.003","18.57","0.03","90","","111.53","0.18","90","","2090","5","295","2","295","2","","","600000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1389","0.0886","","","0.2014","0.2592","","","","","","1.108","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207682","14.925","0.009","7.861","0.005","18.28","0.02","90","","111.02","0.1","90","","2002","3","295","2","295","2","","","900000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1444","0.1016","","","0.2263","0.2583","","","","","","1.134","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207683","14.849","0.006","7.823","0.004","18.233","0.016","90","","111.47","0.07","90","","1971","2","295","2","295","2","","","1300000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1959","0.1092","","","0.2122","0.2694","","","","","","1.107","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207684","14.8","0.02","7.69","0.02","18.15","0.11","91","0.5","112","0.4","89.4","0.2","1915","14","295","2","295","2","","","1600000","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C38 H34 Fe2 N16 O2 S4 -","- C38 H32 Fe2 N16 O2 S4 -","- C76 H64 Fe4 N32 O4 S8 -","2","0.5","","Shepherd, Helena J.; Rosa, Patrick; Vendier, Laure; Casati, Nicola; Létard, Jean-François; Bousseksou, Azzedine; Guionneau, Philippe; Molnár, Gábor","High-pressure spin-crossover in a dinuclear Fe(ii) complex.","Physical chemistry chemical physics : PCCP","2012","14","15","5265","5271","10.1039/c2cp23940j","","","0.71073","MoKα","","0.1689","0.118","","","0.2964","0.3419","","","","","","1.074","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7207685","10.544","0.003","15.291","0.004","15.387","0.004","64.648","0.003","74.579","0.003","83.447","0.003","2161.2","1","90","","90","","","","","","","","","4","P -1","-P 1","2","","","","- C56 H42 N4 O4 -","- C56 H42 N4 O4 -","- C112 H84 N8 O8 -","2","1","","Hatano, Sayaka; Abe, Jiro","A peroxide-bridged imidazole dimer formed from a photochromic naphthalene-bridged imidazole dimer.","Physical chemistry chemical physics : PCCP","2012","14","16","5855","5860","10.1039/c2cp40239d","","","0.71073","MoKα","","0.0612","0.0438","","","0.1035","0.1124","","","","","","1.024","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207686","10.462","0.009","10.806","0.009","17.637","0.015","86.158","0.011","74.173","0.013","73.868","0.012","1843","3","90","","90","","","","","","","","","4","P -1","-P 1","2","","","","- C52 H34 N4 O2 -","- C52 H34 N4 O2 -","- C104 H68 N8 O4 -","2","1","","Hatano, Sayaka; Abe, Jiro","A peroxide-bridged imidazole dimer formed from a photochromic naphthalene-bridged imidazole dimer.","Physical chemistry chemical physics : PCCP","2012","14","16","5855","5860","10.1039/c2cp40239d","","","0.71073","MoKα","","0.1479","0.0917","","","0.2496","0.274","","","","","","1.044","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207687","35.463","0.003","35.463","0.003","7.8005","0.0009","90","","90","","120","","8495.8","1.4","100","2","100","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C15 H28 N4 O5 Si -","- C15 H28 N4 O5 Si -","- C270 H504 N72 O90 Si18 -","18","1","","Creff, Gaëlle; Arrachart, Guilhem; Hermet, Patrick; Wadepohl, Hubert; Almairac, Robert; Maurin, David; Sauvajol, Jean-Louis; Carcel, Carole; Moreau, Joël J E; Dieudonné, Philippe; Man, Michel Wong Chi; Bantignies, Jean-Louis","Investigation on the vibrational and structural properties of a self-structured bridged silsesquioxane.","Physical chemistry chemical physics : PCCP","2012","14","16","5672","5679","10.1039/c2cp40250e","","x-ray","0.71073","MoKα","","0.3174","0.2631","","","0.6365","0.6768","","","","","","2.928","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207688","35.463","0.003","35.463","0.003","7.8005","0.0009","90","","90","","120","","8495.8","1.4","100","2","100","2","","","","","","","","5","R -3 :H","-R 3","148","","","","- C15 H28 N4 O5 Si -","- C7 H9 N4 O2 -","- C126 H162 N72 O36 -","18","1","","Creff, Gaëlle; Arrachart, Guilhem; Hermet, Patrick; Wadepohl, Hubert; Almairac, Robert; Maurin, David; Sauvajol, Jean-Louis; Carcel, Carole; Moreau, Joël J E; Dieudonné, Philippe; Man, Michel Wong Chi; Bantignies, Jean-Louis","Investigation on the vibrational and structural properties of a self-structured bridged silsesquioxane.","Physical chemistry chemical physics : PCCP","2012","14","16","5672","5679","10.1039/c2cp40250e","","x-ray","0.71073","MoKα","","0.1664","0.1302","","","0.3633","0.3893","","","","","","1.305","","","","has coordinates","180407","2020-10-21","18:00:00",""
"7207689","7.3224","0.0009","10.0224","0.0012","16.631","0.002","102.112","0.005","92.853","0.006","91.309","0.006","1191.2","0.3","200","2","200","2","","","","","","","","6","P 1","P 1","1","","","","- C9 H34 N3 Na2 O18 P -","- C9 H34 N3 Na2 O18 P -","- C18 H68 N6 Na4 O36 P2 -","2","2","","Perras, Frédéric A; Korobkov, Ilia; Bryce, David L.","(23)Na double-rotation NMR of sodium nucleotides leads to the discovery of a new dCMP hendecahydrate.","Physical chemistry chemical physics : PCCP","2012","14","14","4677","4681","10.1039/c2cp40273d","","","0.71073","MoKα","","0.0632","0.0568","","","0.1482","0.1544","","","","","","1.061","","","","has coordinates","183806","2020-10-21","18:00:00",""
"7207888","9.9552","0.0011","14.2894","0.0016","8.1057","0.0009","90","","101.783","0.002","90","","1128.8","0.2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","N-phenyldithienopyrrole","N-phenyldithieno[3,2-b:2',3'-d]pyrrole","","- C14 H9 N S2 -","- C14 H9 N S2 -","- C56 H36 N4 S8 -","4","1","","Evenson, Sean J.; Pappenfus, Ted M.; Delgado, M. Carmen Ruiz; Radke-Wohlers, Karla R; Navarrete, J T López; Rasmussen, Seth C.","Molecular tuning in highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligomers: effects of N-functionalization and terminal aryl unit.","Physical chemistry chemical physics : PCCP","2012","14","17","6101","6111","10.1039/c2cp40161d","","","0.71073","MoKα","","0.0298","0.0267","","","0.0699","0.0721","","","","","","1.035","","","","has coordinates","180409","2020-10-21","18:00:00",""
"7207889","10.8666","0.0003","22.8858","0.0006","7.4246","0.0002","90","","90","","90","","1846.43","0.09","100","2","100","2","","","","","","","","4","P n a 21","P 2c -2n","33","","N-Phenyl-2,6-bis(2-thienyl)dithieno[3,2-b:2?3?-d]pyrrole","","- C22 H13 N S4 -","- C22 H13 N S4 -","- C88 H52 N4 S16 -","4","1","","Evenson, Sean J.; Pappenfus, Ted M.; Delgado, M. Carmen Ruiz; Radke-Wohlers, Karla R; Navarrete, J T López; Rasmussen, Seth C.","Molecular tuning in highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligomers: effects of N-functionalization and terminal aryl unit.","Physical chemistry chemical physics : PCCP","2012","14","17","6101","6111","10.1039/c2cp40161d","","","1.54178","CuKα","","0.032","0.0306","","","0.0796","0.0809","","","","","","1.066","","","","has coordinates,has disorder","180409","2020-10-21","18:00:00",""
"7207890","8.9068","0.0006","21.4647","0.0014","9.5892","0.0006","90","","108.726","0.001","90","","1736.2","0.2","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","2,6-Dibromo-N-octanoyldithienopyrrole","2,6-Dibromo-N-octanoyldithieno[3,2-b:2',3'-d]pyrrole","","- C16 H17 Br2 N O S2 -","- C16 H17 Br2 N O S2 -","- C64 H68 Br8 N4 O4 S8 -","4","1","","Evenson, Sean J.; Pappenfus, Ted M.; Delgado, M. Carmen Ruiz; Radke-Wohlers, Karla R; Navarrete, J T López; Rasmussen, Seth C.","Molecular tuning in highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligomers: effects of N-functionalization and terminal aryl unit.","Physical chemistry chemical physics : PCCP","2012","14","17","6101","6111","10.1039/c2cp40161d","","","0.71073","MoKα","","0.0218","0.0179","","","0.0416","0.0429","","","","","","1.033","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7208022","5.728","0.003","8.033","0.003","24.575","0.006","90","","94.02","0.03","90","","1128","0.8","100","1","100","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H15 N3 O3 -","- C10 H15 N3 O3 -","- C40 H60 N12 O12 -","4","1","","Szemik-Hojniak, A; Wiśniewski, Lukasz; Deperasińska, Irena; Makarewicz, Artur; Jerzykiewicz, Lucjan; Puszko, Aniela; Erez, Yuval; Huppert, Dan","The impact of solvent polarity on intramolecular proton and electron transfer in 2-alkylamino-4-nitro-5-methyl pyridine N-oxides.","Physical chemistry chemical physics : PCCP","2012","14","22","8147","8159","10.1039/c2cp40591a","","","0.71073","MoKα","","0.0748","0.057","","","0.14","0.1206","","","","","","1.234","","","","has coordinates","180411","2020-10-21","18:00:00",""
"7208126","11.5553","0.0003","8.1262","0.0002","13.2771","0.0003","90","","113.978","0.0015","90","","1139.14","0.05","200","2","200","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 F3 N3 -","- C12 H10 F3 N3 -","- C48 H40 F12 N12 -","4","1","","Chung, Min-Wen; Liao, Jia-Ling; Tang, Kuo-Chun; Hsieh, Cheng-Chih; Lin, Tsung-Yi; Liu, Chun; Lee, Gene-Hsiang; Chi, Yun; Chou, Pi-Tai","Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state.","Physical chemistry chemical physics : PCCP","2012","14","25","9006","9015","10.1039/c2cp23938h","","","0.71073","MoKα","","0.0773","0.0557","","","0.1556","0.1693","","","","","","1.091","","","","has coordinates,has disorder","180412","2020-10-21","18:00:00",""
"7208127","7.6053","0.0009","16.5396","0.0019","8.8177","0.001","90","","113.508","0.002","90","","1017.1","0.2","150","2","150","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C11 H8 F3 N3 -","- C11 H8 F3 N3 -","- C44 H32 F12 N12 -","4","1","","Chung, Min-Wen; Liao, Jia-Ling; Tang, Kuo-Chun; Hsieh, Cheng-Chih; Lin, Tsung-Yi; Liu, Chun; Lee, Gene-Hsiang; Chi, Yun; Chou, Pi-Tai","Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state.","Physical chemistry chemical physics : PCCP","2012","14","25","9006","9015","10.1039/c2cp23938h","","","0.71073","MoKα","","0.0443","0.0401","","","0.1029","0.1062","","","","","","1.033","","","","has coordinates","180412","2020-10-21","18:00:00",""
"7208128","14.0909","0.0012","4.8932","0.0004","14.1826","0.0012","90","","96.014","0.002","90","","972.5","0.14","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H6 F3 N3 -","- C11 H6 F3 N3 -","- C44 H24 F12 N12 -","4","1","","Chung, Min-Wen; Liao, Jia-Ling; Tang, Kuo-Chun; Hsieh, Cheng-Chih; Lin, Tsung-Yi; Liu, Chun; Lee, Gene-Hsiang; Chi, Yun; Chou, Pi-Tai","Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state.","Physical chemistry chemical physics : PCCP","2012","14","25","9006","9015","10.1039/c2cp23938h","","","0.71073","MoKα","","0.0645","0.0524","","","0.1381","0.1464","","","","","","1.048","","","","has coordinates","180412","2020-10-21","18:00:00",""
"7208129","22.7575","0.0015","4.3553","0.0003","17.981","0.001","90","","94.239","0.003","90","","1777.3","0.2","150","2","150","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C9 H6 F3 N3 -","- C9 H6 F3 N3 -","- C72 H48 F24 N24 -","8","1","","Chung, Min-Wen; Liao, Jia-Ling; Tang, Kuo-Chun; Hsieh, Cheng-Chih; Lin, Tsung-Yi; Liu, Chun; Lee, Gene-Hsiang; Chi, Yun; Chou, Pi-Tai","Structural tuning intra- versus inter-molecular proton transfer reaction in the excited state.","Physical chemistry chemical physics : PCCP","2012","14","25","9006","9015","10.1039/c2cp23938h","","","0.71073","MoKα","","0.0598","0.0399","","","0.1045","0.1125","","","","","","1.1","","","","has coordinates","180412","2020-10-21","18:00:00",""
"7208407","8.8341","0.0003","17.4965","0.0007","17.9724","0.0006","90","","90","","90","","2777.92","0.17","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C21 H26 N5 O14 Sm Zn -","- C21 H24 N5 O14 Sm Zn -","- C84 H96 N20 O56 Sm4 Zn4 -","4","1","","Pasatoiu, Traian D.; Madalan, Augustin M.; Zamfirescu, Marian; Tiseanu, Carmen; Andruh, Marius","One- and two-photon induced emission in heterobimetallic Zn(II)-Sm(III) and Zn(II)-Tb(III) complexes with a side-off compartmental ligand.","Physical chemistry chemical physics : PCCP","2012","14","32","11448","11456","10.1039/c2cp41026e","","","0.71073","MoKα","","0.0696","0.0435","","","0.0532","0.0573","","","","","","0.956","","","","has coordinates","180415","2020-10-21","18:00:00",""
"7208408","8.895","0.0007","13.2908","0.0011","13.3864","0.001","83.147","0.006","71.607","0.006","73.388","0.006","1438.3","0.2","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C21 H28 N5 O15 Tb Zn -","- C21 H26 N5 O15 Tb Zn -","- C42 H52 N10 O30 Tb2 Zn2 -","2","1","","Pasatoiu, Traian D.; Madalan, Augustin M.; Zamfirescu, Marian; Tiseanu, Carmen; Andruh, Marius","One- and two-photon induced emission in heterobimetallic Zn(II)-Sm(III) and Zn(II)-Tb(III) complexes with a side-off compartmental ligand.","Physical chemistry chemical physics : PCCP","2012","14","32","11448","11456","10.1039/c2cp41026e","","","0.71073","MoKα","","0.0585","0.0379","","","0.0761","0.0819","","","","","","0.957","","","","has coordinates","180415","2020-10-21","18:00:00",""
"7208409","8.9096","0.0006","13.3969","0.0009","13.3013","0.0009","83.137","0.005","73.461","0.005","71.472","0.005","1442.35","0.18","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C21 H28 Gd N5 O15 Zn -","- C21 H26 Gd N5 O15 Zn -","- C42 H52 Gd2 N10 O30 Zn2 -","2","1","","Pasatoiu, Traian D.; Madalan, Augustin M.; Zamfirescu, Marian; Tiseanu, Carmen; Andruh, Marius","One- and two-photon induced emission in heterobimetallic Zn(II)-Sm(III) and Zn(II)-Tb(III) complexes with a side-off compartmental ligand.","Physical chemistry chemical physics : PCCP","2012","14","32","11448","11456","10.1039/c2cp41026e","","","0.71073","MoKα","","0.0477","0.0377","","","0.0883","0.0923","","","","","","1.038","","","","has coordinates","180415","2020-10-21","18:00:00",""
"7208589","8.61998","0.00016","9.10428","0.00016","9.1904","0.00017","91.9088","0.0007","116.676","0.0007","114.049","0.0007","567.491","0.019","114","1","114","2","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0232","0.0226","","","0.0603","0.0607","","","","","","1.072","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208590","8.62043","0.00016","9.1067","0.00016","9.19145","0.00017","91.9171","0.0007","116.674","0.0007","114.029","0.0007","567.849","0.019","120","1","120","2","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0232","0.0226","","","0.0614","0.0618","","","","","","1.091","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208591","8.62156","0.00016","9.11162","0.00016","9.19374","0.00017","91.9362","0.0007","116.669","0.0007","113.98","0.0007","568.635","0.019","130","1","130","1","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0235","0.0227","","","0.0624","0.0631","","","","","","1.076","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208592","8.62366","0.00016","9.11968","0.00017","9.19716","0.00017","91.9817","0.0007","116.649","0.0007","113.906","0.0007","569.92","0.02","145","1","145","1","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0238","0.0226","","","0.0617","0.0627","","","","","","1.075","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208593","8.62499","0.00016","9.12773","0.00017","9.20087","0.00017","92.0011","0.0007","116.639","0.0007","113.862","0.0007","571.01","0.02","160","1","160","1","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.024","0.023","","","0.0623","0.0632","","","","","","1.056","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208594","8.62739","0.00016","9.13846","0.00017","9.20609","0.00017","92.0264","0.0007","116.621","0.0007","113.829","0.0007","572.4","0.02","180","1","180","2","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0246","0.0234","","","0.0631","0.0642","","","","","","1.046","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208595","8.6293","0.00016","9.15077","0.00017","9.21274","0.00017","92.0613","0.0007","116.601","0.0007","113.799","0.0007","573.91","0.02","200","1","200","1","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0254","0.0241","","","0.0651","0.0659","","","","","","1.056","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208596","8.66982","0.00018","9.21282","0.00019","9.26605","0.00019","92.6113","0.0007","116.65","0.0007","113.456","0.0007","583.72","0.02","338","1","338","2","","","","","","","","5","P -1","-P 1","2","morpholinium hydrogen chloranilete","","","- C10 H11 Cl2 N O5 -","- C10 H11 Cl2 N O5 -","- C20 H22 Cl4 N2 O10 -","2","1","","Tobu, Yasuhiro; Ikeda, Ryuichi; Nihei, Taka-Aki; Gotoh, Kazuma; Ishida, Hiroyuki; Asaji, Tetsuo","Temperature dependence of one-dimensional hydrogen bonding in morpholinium hydrogen chloranilate studied by (35)Cl nuclear quadrupole resonance and multi-temperature X-ray diffraction.","Physical chemistry chemical physics : PCCP","2012","14","35","12347","12354","10.1039/c2cp41241a","","","0.71075","MoKα","","0.0393","0.0364","","","0.0933","0.0984","","","","","","1.123","","","","has coordinates","180416","2020-10-21","18:00:00",""
"7208824","9.993","0.0006","9.7316","0.0004","25.6891","0.0012","90","","93.021","0.004","90","","2494.7","0.2","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C37 H22 O -","- C37 H22 O -","- C148 H88 O4 -","4","1","","Dong, Shou-Cheng; Gao, Chun-Hong; Zhang, Zhao-Hu; Jiang, Zuo-Quan; Lee, Shuit-Tong; Liao, Liang-Sheng","New dibenzofuran/spirobifluorene hybrids as thermally stable host materials for efficient phosphorescent organic light-emitting diodes with low efficiency roll-off.","Physical chemistry chemical physics : PCCP","2012","14","41","14224","14228","10.1039/c2cp41535f","","","0.7107","MoKα","","0.1219","0.0624","","","0.152","0.1922","","","","","","0.939","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208825","14.992","0.002","6.4333","0.0007","13.61","0.002","90","","107.306","0.012","90","","1253.2","0.3","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C32 H72 N16 O24 -","4","1","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","","0.71075","MoKα","","0.0566","0.0443","","","0.1111","0.118","","","","","","1.077","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208826","7.74","0.005","6.44","0.005","13.54","0.005","90","","110.88","0.01","90","","630.6","0.7","150","","150","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) & oxalic acid","bis(N,N-Dimethylurea) ethanedioc acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.131","0.0706","","","0.1146","0.1224","","","","","","1.532","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208827","7.77","0.005","6.44","0.005","13.6","0.005","90","","111.14","0.01","90","","634.7","0.7","175","","175","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1244","0.0684","","","0.1162","0.1231","","","","","","1.681","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208828","7.7944","0.0003","6.4482","0.0002","13.655","0.0006","90","","111.407","0.002","90","","638.95","0.04","200","","200","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","","0.71073","MoKα","","0.0577","0.0511","","","0.1498","0.1566","","","","","","1.124","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208829","7.79","0.005","6.45","0.005","13.66","0.005","90","","111.41","0.01","90","","639","0.7","200","","200","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1303","0.0672","","","0.1145","0.1234","","","","","","1.668","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208830","7.82","0.005","6.45","0.005","13.71","0.005","90","","111.66","0.01","90","","642.7","0.7","225","","225","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1302","0.0649","","","0.1147","0.1248","","","","","","1.695","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208831","7.84","0.005","6.46","0.005","13.77","0.005","90","","111.94","0.01","90","","646.9","0.7","250","","250","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1024","0.0584","","","0.1036","0.1127","","","","","","1.719","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208832","7.87","0.005","6.47","0.005","13.83","0.005","90","","112.2","0.01","90","","652","0.7","275","","275","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.1107","0.0578","","","0.0974","0.1071","","","","","","1.573","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208833","7.8936","0.0004","6.4695","0.0003","13.8871","0.0007","90","","112.474","0.003","90","","655.32","0.06","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C4 H9 N2 O3 -","- C4 H9 N2 O3 -","- C16 H36 N8 O12 -","4","1","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","","0.71073","MoKα","","0.0684","0.0521","","","0.1663","0.1795","","","","","","1.118","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208834","7.89","0.005","6.47","0.005","13.89","0.005","90","","112.47","0.01","90","","655.2","0.7","300","","300","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","bis(N,N-Dimethylurea) oxalic acid","bis(N,N-Dimethylurea) ethanedioic acid","","- C8 H18 N4 O6 -","- C8 H18 N4 O6 -","- C16 H36 N8 O12 -","2","0.5","","Jones, Andrew O. F.; Lemée-Cailleau, Marie-Hélène; Martins, David M. S.; McIntyre, Garry J.; Oswald, Iain D. H.; Pulham, Colin R.; Spanswick, Christopher K.; Thomas, Lynne H.; Wilson, Chick C.","Temperature dependent solid-state proton migration in dimethylurea-oxalic acid complexes.","Physical chemistry chemical physics : PCCP","2012","14","38","13273","13283","10.1039/c2cp41782k","","neutron","","neutron","","0.0962","0.0567","","","0.0969","0.1044","","","","","","1.591","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208835","8.6319","0.0008","10.0114","0.0009","22.265","0.002","90","","96.953","0.002","90","","1909.9","0.3","223","2","223","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C15 H13 N O4 S6 -","- C15 H13 N O4 S6 -","- C60 H52 N4 O16 S24 -","4","1","","Huo, Peng; Wang, Jin-Po; Shao, Ming-Yan; Sun, Yong-Gang; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","A redox active proton transfer and hydrogen-bonding system of tetrathiafulvalene-dicarboxylic acid and pyridine bases.","Physical chemistry chemical physics : PCCP","2012","14","47","16229","16235","10.1039/c2cp42836a","","","0.71075","MoKα","","0.0495","0.0421","","","0.0973","0.1026","","","","","","1.045","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7208836","17.14","0.003","7.7891","0.0012","17.338","0.003","90","","102.363","0.004","90","","2261","0.7","223","2","223","2","","","","","","","","5","P 1 21/a 1","-P 2yab","14","","","","- C20 H16 N2 O4 S6 -","- C20 H16 N2 O4 S6 -","- C80 H64 N8 O16 S24 -","4","1","","Huo, Peng; Wang, Jin-Po; Shao, Ming-Yan; Sun, Yong-Gang; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","A redox active proton transfer and hydrogen-bonding system of tetrathiafulvalene-dicarboxylic acid and pyridine bases.","Physical chemistry chemical physics : PCCP","2012","14","47","16229","16235","10.1039/c2cp42836a","","","0.71075","MoKα","","0.0997","0.0748","","","0.1313","0.1436","","","","","","1.066","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7208837","10.6334","0.0007","13.2801","0.0009","13.5988","0.0008","77.855","0.008","78.677","0.008","79.177","0.007","1819.2","0.2","223","2","223","2","","","","","","","","5","P -1","-P 1","2","","","","- C30 H24 N2 O8 S12 -","- C30 H24 N2 O8 S12 -","- C60 H48 N4 O16 S24 -","2","1","","Huo, Peng; Wang, Jin-Po; Shao, Ming-Yan; Sun, Yong-Gang; Ji, Shu-Fang; Zhu, Qin-Yu; Dai, Jie","A redox active proton transfer and hydrogen-bonding system of tetrathiafulvalene-dicarboxylic acid and pyridine bases.","Physical chemistry chemical physics : PCCP","2012","14","47","16229","16235","10.1039/c2cp42836a","","","0.71075","MoKα","","0.128","0.0879","","","0.2062","0.236","","","","","","1.121","","","","has coordinates","180419","2020-10-21","18:00:00",""
"7208838","9.9045","0.0007","11.5287","0.0008","9.9746","0.0007","90","","112.701","0.004","90","","1050.73","0.13","260","","260","","","","","","","","Wesley Henderson, USNA","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H8 N2 O3 -","- C2 H8 N2 O3 -","- C16 H64 N16 O24 -","8","2","","Henderson, Wesley A.; Fylstra, Paul; De Long, Hugh C.; Trulove, Paul C.; Parsons, Simon","Crystal structure of the ionic liquid EtNH(3)NO(3)-Insights into the thermal phase behavior of protic ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","46","16041","16046","10.1039/c2cp43079g","","","0.71073","MoKα","","0.0764","0.0444","","0.1215","0.1044","0.1215","","","","","","0.9793","","","","has coordinates","287933","2023-12-01","14:27:53",""
"7208839","9.8294","0.0003","11.4347","0.0004","9.8981","0.0003","90","","113.007","0.002","90","","1024.02","0.06","150","","150","","","","","","","","Wesley Henderson, USNA","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H8 N2 O3 -","- C2 H8 N2 O3 -","- C16 H64 N16 O24 -","8","2","","Henderson, Wesley A.; Fylstra, Paul; De Long, Hugh C.; Trulove, Paul C.; Parsons, Simon","Crystal structure of the ionic liquid EtNH(3)NO(3)-Insights into the thermal phase behavior of protic ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","46","16041","16046","10.1039/c2cp43079g","","","0.71073","MoKα","","0.0443","0.034","","0.091","0.0851","0.091","","","","","","1.0144","","","","has coordinates","287933","2023-12-01","14:27:53",""
"7208840","9.7872","0.0003","11.4041","0.0004","9.8847","0.0003","90","","113.11","0.002","90","","1014.74","0.06","100","","100","","","","","","","","Wesley Henderson, USNA","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H8 N2 O3 -","- C2 H8 N2 O3 -","- C16 H64 N16 O24 -","8","2","","Henderson, Wesley A.; Fylstra, Paul; De Long, Hugh C.; Trulove, Paul C.; Parsons, Simon","Crystal structure of the ionic liquid EtNH(3)NO(3)-Insights into the thermal phase behavior of protic ionic liquids.","Physical chemistry chemical physics : PCCP","2012","14","46","16041","16046","10.1039/c2cp43079g","","","0.71073","MoKα","","0.0528","0.0355","","0.0938","0.0838","0.0938","","","","","","0.9832","","","","has coordinates","287933","2023-12-01","14:27:53",""
"7215121","7.9807","0.001","8.5886","0.0011","20.424","0.003","90","","96.724","0.004","90","","1390.3","0.3","293","","293","","","","","","","","synthesis as described","7","P 1 21/c 1","-P 2ybc","14","","","","- C6 H10 K Li2 Mo N O11 -","- C6 H10 K Li2 Mo N O11 -","- C24 H40 K4 Li8 Mo4 N4 O44 -","4","1","","Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish","Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.","Physical chemistry chemical physics : PCCP","2012","14","44","15579","15592","10.1039/c2cp42105d","","x-ray","0.71073","MoKα","","0.0511","0.0331","","","0.066","0.071","","","","","","1.055","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215122","7.9395","0.0004","8.6813","0.0004","20.6799","0.001","90","","96.707","0.0013","90","","1415.61","0.12","293","","293","","","","","","","","synthesis as described","7","P 1 21/c 1","-P 2ybc","14","","","","- C6 H10 Li2 Mo N O11 Rb -","- C6 H10 Li2 Mo N O11 Rb -","- C24 H40 Li8 Mo4 N4 O44 Rb4 -","4","1","","Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish","Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.","Physical chemistry chemical physics : PCCP","2012","14","44","15579","15592","10.1039/c2cp42105d","","x-ray","0.71073","MoKα","","0.0437","0.0291","","","0.0611","0.0654","","","","","","1.018","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7215123","14.0195","0.0013","13.7541","0.0013","7.7115","0.0007","90","","102.829","0.002","90","","1449.9","0.2","293","2","293","2","","","","","","","synthesis as described","7","P 1 2/c 1","-P 2yc","13","","","","- C12 H12 Cs2 Li4 Mo2 N2 O22 -","- C12 H12 Cs2 Li4 Mo2 N2 O22 -","- C24 H24 Cs4 Li8 Mo4 N4 O44 -","2","0.5","","Deb, Dibakar; Duley, Soma; Radenković, Slavko; Bultinck, Patrick; Chattaraj, Pratim K.; Bhattacharjee, Manish","Heterotrimetallic compounds containing Mo-M-Li [M = K, Rb and Cs] clusters: synthesis, structure, bonding, aromaticity and theoretical investigations of Li2M2 [M = K and Rb] and Cs4 rings.","Physical chemistry chemical physics : PCCP","2012","14","44","15579","15592","10.1039/c2cp42105d","","","0.71073","MoKα","","0.0403","0.032","","","0.0823","0.0859","","","","","","1.065","","","","has coordinates","180482","2020-10-21","18:00:00",""
"7215124","3.834","0.0008","9.298","0.0019","28.774","0.006","90","","90.15","0.03","90","","1025.7","0.4","135","2","135","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H10 O2 -","- C15 H10 O2 -","- C60 H40 O8 -","4","1","","Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone","Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.","Physical chemistry chemical physics : PCCP","2012","14","29","10187","10195","10.1039/c2cp40216e","","","0.6","Synchrotron","","0.0583","0.0436","","","0.1036","0.1122","","","","","","1.028","","","","has coordinates","180482","2020-10-21","18:00:00",""
"7215125","3.81","0.0008","9.29","0.0019","28.77","0.006","90","","90.51","0.03","90","","1018.3","0.4","50","2","50","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H10 O2 -","- C15 H10 O2 -","- C60 H40 O8 -","4","1","","Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone","Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.","Physical chemistry chemical physics : PCCP","2012","14","29","10187","10195","10.1039/c2cp40216e","","","0.6","Synchrotron","","0.0717","0.0636","","","0.2052","0.2158","","","","","","1.105","","","","has coordinates","180482","2020-10-21","18:00:00",""
"7215126","3.879","0.0008","9.341","0.0019","28.998","0.006","90","","90.53","0.03","90","","1050.7","0.4","260","2","260","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C15 H10 O2 -","- C15 H10 O2 -","- C60 H40 O8 -","4","1","","Moré, René; Scholz, Mirko; Busse, Gehard; Busse, Lennart; Paulmann, Carsten; Tolkiehn, Martin; Techert, Simone","Hydrogen bond dynamics in crystalline β-9-anthracene carboxylic acid‒a combined crystallographic and spectroscopic study.","Physical chemistry chemical physics : PCCP","2012","14","29","10187","10195","10.1039/c2cp40216e","","","0.6","Synchrotron","","0.1095","0.0563","","","0.1688","0.1952","","","","","","1.027","","","","has coordinates,has disorder","201369","2020-10-21","18:00:00",""
"7215127","16.8136","0.0004","4.719","0.0001","12.9222","0.0003","90","","102.45","0.001","90","","1001.18","0.04","90","2","90","2","","","","","","","synthesis as described","4","P 1 21/c 1","-P 2ybc","14","","2-(2'-hydroxyphenyl)benzimidazole","","- C13 H10 N2 O -","- C13 H10 N2 O -","- C52 H40 N8 O4 -","4","1","","Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi","Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.","Physical chemistry chemical physics : PCCP","2012","14","47","16448","16457","10.1039/c2cp42686b","","x-ray","0.71073","MoKα","","0.0418","0.0399","","","0.1061","0.1126","","","","","","1.074","","","","has coordinates","180482","2020-10-21","18:00:00",""
"7215128","3.7658","0.0016","22.03","0.009","5.801","0.002","90","","94.516","0.005","90","","479.8","0.3","90","2","90","2","","","","","","","synthesis as described","4","P 1 21 1","P 2yb","4","","2-(2'-hydroxyphenyl)benzimidazole","","- C13 H10 N2 O -","- C13 H10 N2 O -","- C26 H20 N4 O2 -","2","1","","Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi","Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.","Physical chemistry chemical physics : PCCP","2012","14","47","16448","16457","10.1039/c2cp42686b","","x-ray","0.71073","MoKα","","0.0503","0.0459","","","0.1064","0.1092","","","","","","1.065","","","","has coordinates","180482","2020-10-21","18:00:00",""