# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T12:49:22+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 = 12 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
"7211859","16.6339","0.0002","17.8896","0.0004","23.0113","0.0005","99.969","0.001","102.875","0.001","112.505","0.001","5907.8","0.2","183","2","183","2","","","","","","","","7","P -1","-P 1","2","","","","- C57.5 H64.25 F12 N9.25 O0.25 P2 Ru -","- C57.5 H64.25 F12 N9.25 O0.25 P2 Ru -","- C230 H257 F48 N37 O P8 Ru4 -","4","2","","Kuhnt, Christian; Karnahl, Michael; Tschierlei, Stefanie; Griebenow, Kristin; Schmitt, Michael; Schäfer, Bernhard; Krieck, Sven; Görls, Helmar; Rau, Sven; Dietzek, Benjamin; Popp, Jürgen","Substitution-controlled ultrafast excited-state processes in Ru-dppz-derivatives.","Physical chemistry chemical physics : PCCP","2010","12","6","1357","1368","10.1039/b915770k","","","0.71073","MoKα","","0.1382","0.077","","","0.1741","0.2103","","","","","","1.033","","","","has coordinates,has disorder","176453","2020-10-21","18:00:00",""
"7211896","5.9003","0.0005","9.5998","0.001","19.1346","0.0015","90","","90","","90","","1083.82","0.17","150","2","150","","","","","","","","synthesis as described","3","P 21 21 21","P 2ac 2ab","19","di(4-aminophenyl)methane","di(4-aminophenyl)methane","","- C13 H14 N2 -","- C13 H14 N2 -","- C52 H56 N8 -","4","1","","Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David","A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.","Physical chemistry chemical physics : PCCP","2010","12","15","3824","3833","10.1039/b916368a","","x-ray","0.71073","MoKα","","0.1137","0.0586","","","0.0975","0.1099","","","","","","1.055","","","","has coordinates","180449","2020-10-21","18:00:00",""
"7211897","6.0828","0.0009","4.5346","0.0009","24.586","0.005","90","","90.694","0.012","90","","678.1","0.2","150","2","150","2","","","","","","","synthesis as described","4","P 1 2/n 1","-P 2yac","13","","","","- C13 H16 Cl2 N2 -","- C13 H16 Cl2 N2 -","- C26 H32 Cl4 N4 -","2","0.5","","Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David","A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.","Physical chemistry chemical physics : PCCP","2010","12","15","3824","3833","10.1039/b916368a","","x-ray","0.71073","MoKα","","0.1247","0.0708","","","0.1199","0.1355","","","","","","1.085","","","","has coordinates","180449","2020-10-21","18:00:00",""
"7211898","25.6208","0.0005","5.7067","0.0002","13.7826","0.0005","90","","118.962","0.001","90","","1763.14","0.1","120","2","120","2","","","","","","","","5","C 1 2 1","C 2y","5","Compound X","","","- C39 H46 Cl2 N6 O -","- C39 H46 Cl2 N6 O -","- C78 H92 Cl4 N12 O2 -","2","0.5","","Gibson, Emma K.; Winfield, John M.; Muir, Kenneth W.; Carr, Robert H.; Eaglesham, Archie; Gavezzotti, Angelo; Lennon, David","A structural and spectroscopic investigation of the hydrochlorination of 4,4'-methylenedianiline.","Physical chemistry chemical physics : PCCP","2010","12","15","3824","3833","10.1039/b916368a","","","0.71073","MoKα","","0.0415","0.037","","","0.0815","0.0831","","","","","","1.031","","","","has coordinates","180449","2020-10-21","18:00:00",""
"7212128","13.0165","0.0005","9.4458","0.0005","18.5173","0.0007","90","","90","","90","","2276.73","0.17","140","2","140","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C9 H17 I N2 -","- C9 H17 I N2 -","- C72 H136 I8 N16 -","8","1","","Cui, Yugang; Biondi, Ilaria; Chaubey, Manish; Yang, Xue; Fei, Zhaofu; Scopelliti, Rosario; Hartinger, Christian G.; Li, Yongdan; Chiappe, Cinzia; Dyson, Paul J.","Nitrile-functionalized pyrrolidinium ionic liquids as solvents for cross-coupling reactions involving in situ generated nanoparticle catalyst reservoirs.","Physical chemistry chemical physics : PCCP","2010","12","8","1834","1841","10.1039/b920025h","","","0.71073","MoKα","","0.0409","0.0302","","","0.0641","0.0719","","","","","","1.135","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212135","5.8827","0.0012","17.349","0.003","18.563","0.005","90","","103.9","0.03","90","","1839","0.7","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","2-(N,N-diethylanilin-4-yl)-4,6-bis(pyrazol-1-yl)-1,3,5- triazine","","","- C19 H20 N8 -","- C19 H20 N8 -","- C76 H80 N32 -","4","1","","Xue, Fumin; Ma, Yan; Fu, Limin; Hao, Rui; Shao, Guangsheng; Tang, Minxian; Zhang, Jianping; Wang, Yuan","A europium complex with enhanced long-wavelength sensitized luminescent properties.","Physical chemistry chemical physics : PCCP","2010","12","13","3195","3202","10.1039/b920448b","","","0.71073","MoKα","","0.1024","0.0891","","","0.1823","0.1885","","","","","","1.33","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212136","16.807","0.003","16.647","0.003","7.6875","0.0015","90","","90","","90","","2150.9","0.7","296","2","296","2","","","","","","","","3","P b c n","-P 2n 2ab","60","","","","- C23 H28 N8 -","- C23 H28 N8 -","- C92 H112 N32 -","4","0.5","","Xue, Fumin; Ma, Yan; Fu, Limin; Hao, Rui; Shao, Guangsheng; Tang, Minxian; Zhang, Jianping; Wang, Yuan","A europium complex with enhanced long-wavelength sensitized luminescent properties.","Physical chemistry chemical physics : PCCP","2010","12","13","3195","3202","10.1039/b920448b","","","0.71073","MoKα","","0.0961","0.0568","","","0.1517","0.1644","","","","","","0.875","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212137","16.834","0.003","12.107","0.002","17.066","0.003","90","","114.63","0.03","90","","3161.8","1.2","298","2","298","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","[Ni(tmen)(acac)][B(Ph)4]","Nickel(II)tetramethylethylenediaminacetylacetonate tetraphenyloborate","","- C35 H43 B N2 Ni O2 -","- C35 H43 B N2 Ni O2 -","- C140 H172 B4 N8 Ni4 O8 -","4","1","","Bartosik, Joanna; Mudring, Anja-Verena","[Ni(tmen)(acac)][B(Ph)4] a probe for the anion basicity of ionic liquids.","Physical chemistry chemical physics : PCCP","2010","12","16","4005","4011","10.1039/b920530f","","","0.71073","MoKα","","0.168","0.0498","","","0.075","0.0958","","","","","","0.752","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212147","8.223","0.0011","8.223","0.0011","13.03","0.0018","90","","90","","120","","763.02","0.18","100","2","100","2","","","","","","","","5","P 63 m c","P 6c -2c","186","","","","- C9 H20 Cl4 Fe N -","- C8.96 H20.22 Cl4 Fe N -","- C17.92 H40.44 Cl8 Fe2 N2 -","2","0.166667","","Krieger, Brenna M.; Lee, Heather Y.; Emge, Thomas J.; Wishart, James F.; Castner, Jr, Edward W","Ionic liquids and solids with paramagnetic anions.","Physical chemistry chemical physics : PCCP","2010","12","31","8919","8925","10.1039/b920652n","","","0.71073","MoKα","","0.1059","0.1026","","","0.2718","0.2759","","","","","","1.096","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212148","15.366","0.002","14.861","0.002","17.361","0.003","90","","90","","90","","3964.5","1","100","2","100","2","","","","","","","","5","P c a 21","P 2c -2ac","29","","","","- C13 H30 Cl4 Fe N -","- C13 H30 Cl4 Fe N -","- C104 H240 Cl32 Fe8 N8 -","8","2","","Krieger, Brenna M.; Lee, Heather Y.; Emge, Thomas J.; Wishart, James F.; Castner, Jr, Edward W","Ionic liquids and solids with paramagnetic anions.","Physical chemistry chemical physics : PCCP","2010","12","31","8919","8925","10.1039/b920652n","","","0.71073","MoKα","","0.0488","0.0393","","","0.0854","0.0896","","","","","","1.002","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212165","10.807","0.0011","15.6746","0.0016","13.6445","0.0014","90","","90.318","0.002","90","","2311.3","0.4","193","2","193","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C20 H17 F6 N3 O4 S2 -","- C20 H17 F6 N3 O4 S2 -","- C80 H68 F24 N12 O16 S8 -","4","1","","Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Youngs, Tristan G. A.; Bowron, Daniel T.; Teat, Simon J.","Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids.","Physical chemistry chemical physics : PCCP","2010","12","8","1842","1853","10.1039/b921160h","","","0.7749","synchrotron","","0.0906","0.0725","","","0.2165","0.2368","","","","","","1.039","","","","has coordinates","198633","2020-10-21","18:00:00",""
"7212166","10.8851","0.0013","15.9998","0.0019","13.8814","0.0017","90","","91.766","0.003","90","","2416.4","0.5","193","2","193","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C21 H19 F6 N3 O4 S2 -","- C21 H19 F6 N3 O4 S2 -","- C84 H76 F24 N12 O16 S8 -","4","1","","Hardacre, Christopher; Holbrey, John D.; Mullan, Claire L.; Nieuwenhuyzen, Mark; Youngs, Tristan G. A.; Bowron, Daniel T.; Teat, Simon J.","Solid and liquid charge-transfer complex formation between 1-methylnaphthalene and 1-alkyl-cyanopyridinium bis{(trifluoromethyl)sulfonyl}imide ionic liquids.","Physical chemistry chemical physics : PCCP","2010","12","8","1842","1853","10.1039/b921160h","","","0.7749","synchrotron","","0.0847","0.0734","","","0.2094","0.2217","","","","","","1.051","","","","has coordinates","198633","2020-10-21","18:00:00",""
"7212175","4.9073","0.0004","24.24","0.002","9.3569","0.0008","90","","93.236","0.008","90","","1111.26","0.16","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","9-benzyl-6-chloropurine","","","- C12 H9 Cl N4 -","- C12 H9 Cl N4 -","- C48 H36 Cl4 N16 -","4","1","","Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal","Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.","Physical chemistry chemical physics : PCCP","2010","12","19","5126","5139","10.1039/b921383j","","","0.71069","MoKα","","0.0693","0.0665","","","0.1562","0.1574","","","","","","1.071","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212176","14.719","0.0014","4.9706","0.0004","15.8872","0.0015","90","","111.317","0.011","90","","1082.82","0.19","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","7-benzyl-6-chloropurine","","","- C12 H9 Cl N4 -","- C12 H9 Cl N4 -","- C48 H36 Cl4 N16 -","4","1","","Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal","Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.","Physical chemistry chemical physics : PCCP","2010","12","19","5126","5139","10.1039/b921383j","","","0.71073","MoKα","","0.0572","0.0522","","","0.1432","0.1509","","","","","","1.039","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212177","15.2864","0.0012","4.9202","0.0003","16.7267","0.0014","90","","114.466","0.01","90","","1145.09","0.17","100","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","7-benzyl-6-iodopurine","","","- C12 H9 I N4 -","- C12 H9 I N4 -","- C48 H36 I4 N16 -","4","1","","Standara, Stanislav; Malináková, Katerina; Marek, Radek; Marek, Jaromír; Hocek, Michal; Vaara, Juha; Straka, Michal","Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.","Physical chemistry chemical physics : PCCP","2010","12","19","5126","5139","10.1039/b921383j","","","0.71069","MoKα","","0.0245","0.0213","","","0.0532","0.0547","","","","","","1.06","","","","has coordinates","180452","2020-10-21","18:00:00",""
"7212202","15.1593","0.0003","8.54934","0.00014","12.6684","0.0003","90","","103.13","0.002","90","","1598.93","0.06","173","2","173","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C10 H23 Cl N2 O Si2 -","- C10 H23 Cl N2 O Si2 -","- C40 H92 Cl4 N8 O4 Si8 -","4","1","","Niedermeyer, Heiko; Ab Rani, Mohd Azri; Lickiss, Paul D.; Hallett, Jason P.; Welton, Tom; White, Andrew J. P.; Hunt, Patricia A.","Understanding siloxane functionalised ionic liquids.","Physical chemistry chemical physics : PCCP","2010","12","8","2018","2029","10.1039/b922011a","","","0.71073","MoKα","","0.0414","0.0317","","","0.0893","0.0914","","","","","","1.033","","","","has coordinates,has disorder","180453","2020-10-21","18:00:00",""
"7212245","3.905","","3.905","","3.905","","90","","90","","90","","59.547","","","","","","","","","","","","","3","P m -3 m","-P 4 2 3","221","","Strontium Titanate","Tausonite","- O3 Sr Ti -","- O3 Sr Ti -","- O3 Sr Ti -","1","0.0208333","","Longo, Valéria Moraes; das Graça Sampaio Costa, Maria; Zirpole Simões, Alexandre; Rosa, Ieda Lúcia Viana; Santos, Carlos Oliveira Paiva; Andrés, Juan; Longo, Elson; Varela, José Arana","On the photoluminescence behavior of samarium-doped strontium titanate nanostructures under UV light. A structural and electronic understanding.","Physical chemistry chemical physics : PCCP","2010","12","27","7566","7579","10.1039/b923281h","","","","","","","","","","","","","","","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212280","9.051","0.001","9.834","0.003","12.765","0.004","74.69","0.02","89.45","0.02","76.56","0.02","1064.2","0.5","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H31 N O5 -","- C23 H31 N O5 -","- C46 H62 N2 O10 -","2","1","","Bica, Katharina; Rijksen, Christiaan; Nieuwenhuyzen, Mark; Rogers, Robin D.","In search of pure liquid salt forms of aspirin: ionic liquid approaches with acetylsalicylic acid and salicylic acid.","Physical chemistry chemical physics : PCCP","2010","12","8","2011","2017","10.1039/b923855g","","","0.71073","MoKα","","0.074","0.0504","","","0.1304","0.1647","","","","","","1.158","","","","has coordinates","180453","2020-10-21","18:00:00",""
"7212329","8.9219","0.0002","10.0914","0.0002","13.6763","0.0003","90","","90","","90","","1231.34","0.05","293","","293","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C6 H12 I O Re S3 -","- C6 H12 I O Re S3 -","- C24 H48 I4 O4 Re4 S12 -","4","1","","De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne","Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.","Physical chemistry chemical physics : PCCP","2010","12","31","8792","8803","10.1039/b925050f","","","0.71073","MoKα","","0.0453","0.0339","","0.0528","0.0363","0.0342","","","","","","1.0952","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212330","8.1147","0.0003","10.5897","0.0004","16.4388","0.0005","90","","90","","90","","1412.62","0.09","293","","293","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C8 H17 O Re S4 -","- C8 H17 O Re S4 -","- C32 H68 O4 Re4 S16 -","4","1","","De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne","Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.","Physical chemistry chemical physics : PCCP","2010","12","31","8792","8803","10.1039/b925050f","","","0.71073","MoKα","","0.0555","0.0325","","0.0469","0.029","0.029","","","","","","1.096","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212331","8.1618","0.0005","16.1619","0.0006","10.9861","0.0006","90","","102.115","0.002","90","","1416.9","0.13","293","","293","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C8 H17 O Re S4 -","- C8 H17 O Re S4 -","- C32 H68 O4 Re4 S16 -","4","1","","De Montigny, Frederic; Bast, Radovan; Gomes, Andre Severo Pereira; Pilet, Guillaume; Vanthuyne, Nicolas; Roussel, Christian; Guy, Laure; Schwerdtfeger, Peter; Saue, Trond; Crassous, Jeanne","Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.","Physical chemistry chemical physics : PCCP","2010","12","31","8792","8803","10.1039/b925050f","","","0.71073","MoKα","","0.1061","0.0609","","0.1126","0.0694","0.0644","","","","","","1.0655","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212338","10.014","0.003","17.88","0.006","18.207","0.006","101.013","0.007","97.413","0.007","96.628","0.006","3140.2","1.8","183","2","183","2","","","","","","","","6","P -1","-P 1","2","","","","- C57 H54 Cl N4 O12 Rh -","- C57 H39 Cl N4 O12 Rh -","- C114 H78 Cl2 N8 O24 Rh2 -","2","1","","Yamazaki, Shin-ichi; Yamada, Yusuke; Takeda, Sahori; Goto, Midori; Ioroi, Tsutomu; Siroma, Zyun; Yasuda, Kazuaki","Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts.","Physical chemistry chemical physics : PCCP","2010","12","31","8968","8976","10.1039/b925413g","","","0.71073","MoKα","","0.2377","0.094","","","0.2082","0.2563","","","","","","0.776","","","","has coordinates","180454","2020-10-21","18:00:00",""
"7212339","23.601","0.006","9.222","0.002","39.715","0.009","90","","91.825","0.005","90","","8640","3","183","2","183","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C50 H42 Cl N4 O5 Rh -","- C50 H42 Cl N4 O5 Rh -","- C400 H336 Cl8 N32 O40 Rh8 -","8","1","","Yamazaki, Shin-ichi; Yamada, Yusuke; Takeda, Sahori; Goto, Midori; Ioroi, Tsutomu; Siroma, Zyun; Yasuda, Kazuaki","Effects of p-substituents on electrochemical CO oxidation by Rh porphyrin-based catalysts.","Physical chemistry chemical physics : PCCP","2010","12","31","8968","8976","10.1039/b925413g","","","0.71073","MoKα","","0.1347","0.0811","","","0.1687","0.187","","","","","","1.026","","","","has coordinates","180454","2020-10-21","18:00:00",""
"7212400","16.5817","0.0003","11.9938","0.0002","17.3483","0.0003","90","","100.137","0.0007","90","","3396.33","0.1","296.2","","296","","","","","","","","","3","P 1 21/a 1","-P 2yab","14","","","","- C43 H34 N4 -","- C43 H34 N4 -","- C172 H136 N16 -","4","1","","Nakano, Hideyuki; Seki, Shu; Kageyama, Hiroshi","Photoinduced vitrification near the surfaces of single crystals of azobenzene-based molecular materials with glass-forming ability.","Physical chemistry chemical physics : PCCP","2010","12","28","7772","7774","10.1039/b926570h","","","1.5419","CuKα","","","0.0493","","","","0.1623","","","","","","2.112","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212401","16.5256","0.0003","12.1737","0.0002","17.4298","0.0003","90","","100.75","0.0007","90","","3444.95","0.1","296.2","","296","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","","","","- C42 H34 N4 O2 -","- C42 H34 N4 O2 -","- C168 H136 N16 O8 -","4","1","","Nakano, Hideyuki; Seki, Shu; Kageyama, Hiroshi","Photoinduced vitrification near the surfaces of single crystals of azobenzene-based molecular materials with glass-forming ability.","Physical chemistry chemical physics : PCCP","2010","12","28","7772","7774","10.1039/b926570h","","","1.5419","CuKα","","","0.0501","","","","0.1629","","","","","","2.132","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212497","11.767","0.001","8.302","0.001","12.991","0.001","90","","111.53","0.01","90","","1180.5","0.2","293","2","293","2","","","","","","","","4","P 1 21/a 1","-P 2yab","14","Pyr-TTF","","","- C11 H7 N S4 -","- C11 H7 N S4 -","- C44 H28 N4 S16 -","4","1","","Riobé, François; Avarvari, Narcis; Grosshans, Philippe; Sidorenkova, Helena; Berclaz, Théo; Geoffroy, Michel","Bis(tetrathiafulvalenes) with aromatic bridges: electron delocalization in the oxidized species through EPR and theoretical studies.","Physical chemistry chemical physics : PCCP","2010","12","33","9650","9660","10.1039/c001014f","","","0.71073","MoKα","","0.0842","0.0458","","","0.0778","0.0894","","","","","","1.08","","","","has coordinates","180455","2020-10-21","18:00:00",""
"7212614","5.2191","0.0003","10.1429","0.0005","9.1807","0.0005","90","","98.605","0.005","90","","480.53","0.05","150","2","150","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C4 H5 F O2 -","- C4 H5 F O2 -","- C16 H20 F4 O8 -","4","1","","Belova, Natalya V.; Oberhammer, Heinz; Zeng, Xiaoqing; Gerken, Michael; Willner, Helge; Berger, Raphael J. F.; Hayes, Stuart A.; Mitzel, Norbert W.","The keto/enol tautomerism in acetoacetyl fluoride: properties, spectroscopy, and gas-phase and crystal structures of the enol form.","Physical chemistry chemical physics : PCCP","2010","12","37","11445","11453","10.1039/c002743j","","","0.71073","MoKα","","0.0503","0.0323","","","0.0721","0.0766","","","","","","0.902","","","","has coordinates","180457","2020-10-21","18:00:00",""
"7212697","9.4756","0.0002","5.6597","0.0001","21.2859","0.0003","90","","96.472","0.001","90","","1134.27","0.04","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","1,3-propan-2-one","","- C15 H14 O -","- C15 H14 O -","- C60 H56 O4 -","4","1","","Lima, Carlos F. R. A. C.; Sousa, Carlos A. D.; Rodriguez-Borges, José E; Melo, André; Gomes, Lígia R; Low, John N.; Santos, Luís M N B F","The role of aromatic interactions in the structure and energetics of benzyl ketones.","Physical chemistry chemical physics : PCCP","2010","12","37","11228","11237","10.1039/c003941a","","","0.71073","MoKα","","0.063","0.0432","","","0.1067","0.1189","","","","","","1.015","","","","has coordinates","180457","2020-10-21","18:00:00",""
"7212709","5.2357","0.0001","5.4251","0.0001","13.5733","0.0002","87.416","0.001","88.994","0.001","69.431","0.001","360.593","0.011","150","2","150","2","","","","","","","","4","P 1","P 1","1","L-allo-isoleucine:D-leucine","(S,R)-2-amino-3-methylpentanoic acid:R-2-amino-4-methylpentaoic acid","","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","- C12 H26 N2 O4 -","1","1","","Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.","Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.","Physical chemistry chemical physics : PCCP","2010","12","30","8466","8477","10.1039/c004055j","","","0.71073","MoKα","","0.048","0.042","","","0.1033","0.1073","","","","","","1.009","","","","has coordinates","180458","2020-10-21","18:00:00",""
"7212710","9.8965","0.0001","4.6963","0.0001","16.1188","0.0001","90","","106.989","0.001","90","","716.46","0.018","150","2","150","2","","","","","","","","5","P 1 21 1","P 2yb","4","L-norvaline:D-methionine","S-2-aminopentanoic acid : R-methionine (1:1)","","- C10 H22 N2 O4 S -","- C10 H22 N2 O4 S -","- C20 H44 N4 O8 S2 -","2","1","","Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.","Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.","Physical chemistry chemical physics : PCCP","2010","12","30","8466","8477","10.1039/c004055j","","","0.71073","MoKα","","0.0568","0.0413","","","0.1074","0.1163","","","","","","1.053","","","","has coordinates","180458","2020-10-21","18:00:00",""
"7212711","5.1725","0.0003","5.3955","0.0003","12.3952","0.0007","92.631","0.002","94.747","0.002","113.103","0.002","315.93","0.03","150","2","150","2","","","","","","","","4","P 1","P 1","1","L-aminobutyric acid:D-norleucine","S-2-aminobutanoic acid : R-2-aminohexanoic acid (1:1)","","- C10 H22 N2 O4 -","- C10 H22 N2 O4 -","- C10 H22 N2 O4 -","1","1","","Görbitz, Carl Henrik; Dalhus, Bjørn; Day, Graeme M.","Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals.","Physical chemistry chemical physics : PCCP","2010","12","30","8466","8477","10.1039/c004055j","","","0.71073","MoKα","","0.0759","0.0552","","","0.1215","0.1354","","","","","","1.104","","","","has coordinates,has disorder","180458","2020-10-21","18:00:00",""
"7212713","16.8676","0.0018","22.335","0.002","40.007","0.004","90","","90","","90","","15072","3","296","2","296","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C22 H43 Mo12 N5 O40 P Zn4 -","- C22 H43 Mo12 N5 O40 P Zn4 -","- C176 H344 Mo96 N40 O320 P8 Zn32 -","8","1","","Rodriguez Albelo, L. Marleny; Ruiz-Salvador, A Rabdel; Lewis, Dewi W.; Gómez, Ariel; Mialane, Pierre; Marrot, Jérome; Dolbecq, Anne; Sampieri, Alvaro; Mellot-Draznieks, Caroline","Zeolitic polyoxometalates metal organic frameworks (Z-POMOF) with imidazole ligands and epsilon-Keggin ions as building blocks; computational evaluation of hypothetical polymorphs and a synthesis approach.","Physical chemistry chemical physics : PCCP","2010","12","30","8632","8639","10.1039/c004234j","","","0.71073","MoKα","","0.0504","0.0428","","","0.148","0.1528","","","","","","1.158","","","","has coordinates,has disorder","180458","2020-10-21","18:00:00",""
"7212737","11.5674","0.0013","11.8696","0.0013","13.9863","0.0016","106.21","0.01","102.5","0.01","94.14","0.01","1782.2","0.4","120","2","120","2","","","","","","","","5","P -1","-P 1","2","1-(4-Biphenylethynyl)-4-(4-(2-cyanoethylsulfanyl) phenyl)ethynyl-2,5-dihexyloxybenzene","1-(4-Biphenylethynyl)-4-[4-(2-cyanoethylsulfanyl) phenyl]ethynyl-2,5-dihexyloxybenzene","","- C43 H45 N O2 S -","- C43 H45 N O2 S -","- C86 H90 N2 O4 S2 -","2","1","","Aguiar, Francisco A.; Campos, Rui; Wang, Changsheng; Jitchati, Rukkiat; Batsanov, Andrei S.; Bryce, Martin R.; Kataky, Ritu","Comparative electrochemical and impedance studies of self-assembled rigid-rod molecular wires and alkanethiols on gold substrates.","Physical chemistry chemical physics : PCCP","2010","12","44","14804","14811","10.1039/c005402j","","","0.71073","MoKα","","0.0497","0.0415","","","0.1169","0.1221","","","","","","1.047","","","","has coordinates,has disorder","180458","2020-10-21","18:00:00",""
"7212900","9.9244","0.0012","10.369","0.0015","4.038","0.0006","90","","90","","90","","415.53","0.1","100","2","100","2","","","","","","","","4","P 21 21 2","P 2 2ab","18","L-isoserine","","","- C3 H7 N O3 -","- C3 H7 N O3 -","- C12 H28 N4 O12 -","4","1","","Dobrowolski, Jan Cz; Jamróz, Michał H; Kołos, Robert; Rode, Joanna E.; Cyrański, Michał K; Sadlej, Joanna","IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations.","Physical chemistry chemical physics : PCCP","2010","12","36","10818","10830","10.1039/c0cp00016g","","","0.71073","MoKα","","0.0235","0.0229","","","0.0622","0.0625","","","","","","1.093","","","","has coordinates","176432","2020-10-21","18:00:00",""
"7212901","6.6681","0.0002","21.4324","0.0006","9.898","0.0003","90","","102.551","0.002","90","","1380.75","0.07","90","2","90","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","3,5-diflurophenyl tert-butyl boronic azaester","6-tert-butyl-2-(3',5'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocan","","- C14 H20 B F2 N O2 -","- C14 H20 B F2 N O2 -","- C56 H80 B4 F8 N4 O8 -","4","1","","Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof","On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.","Physical chemistry chemical physics : PCCP","2010","12","40","13126","13136","10.1039/c0cp00030b","","x-ray","0.71073","MoKα","","0.0564","0.0384","","","0.1138","0.1304","","","","","","1.11","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212902","6.6681","0.0002","21.4324","0.0006","9.898","0.0003","90","","102.551","0.002","90","","1380.75","0.07","90","2","90","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","3,5-diflurophenyl tert-butyl boronic azaester","6-tert-butyl-2-(3',5'-difluorophenyl)-(N-B)-1,3,6,2-dioxazaborocan","","- C14 H20 B F2 N O2 -","- C14 H20 B F2 N O2 -","- C56 H80 B4 F8 N4 O8 -","4","1","","Durka, Krzysztof; Kamiński, Radosław; Luliński, Sergiusz; Serwatowski, Janusz; Woźniak, Krzysztof","On the nature of the B...N interaction and the conformational flexibility of arylboronic azaesters.","Physical chemistry chemical physics : PCCP","2010","12","40","13126","13136","10.1039/c0cp00030b","","x-ray","0.71073","MoKα","","0.04","0.02","","","","0.048","0.022","","","","","1.191","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212903","8.9347","0.0016","12.25","0.002","16.332","0.003","90","","90","","90","","1787.5","0.5","100","2","100","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C19 H23 Cl N2 O -","- C19 H23 Cl N2 O -","- C76 H92 Cl4 N8 O4 -","4","1","","Clayden, Jonathan; Hennecke, Ulrich; Vincent, Mark A.; Hillier, Ian H.; Helliwell, Madeleine","The origin of the conformational preference of N,N'-diaryl-N,N'-dimethyl ureas.","Physical chemistry chemical physics : PCCP","2010","12","45","15056","15064","10.1039/c0cp00571a","","","0.71073","MoKα","","0.0462","0.0404","","","0.0929","0.0949","","","","","","1.059","","","","has coordinates","180460","2020-10-21","18:00:00",""
"7212904","17.489","0.004","7.8855","0.0016","14.54","0.003","90","","108.37","0.03","90","","1903","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","N-tert-Butyl-2,6-bis(2'-thienyl)dithieno(3,2-b:2',3'-d)pyrrole","N-tert-Butyl-2,6-bis(2'-thienyl)dithieno[3,2-b:2',3'-d]pyrrole","","- C20 H17 N S4 -","- C20 H17 N S4 -","- C80 H68 N4 S16 -","4","1","","Mo, Hong; Radke, Karla R.; Ogawa, Katsu; Heth, Christopher L.; Erpelding, Brett T.; Rasmussen, Seth C.","Solution and solid-state properties of highly fluorescent dithieno[3,2-b:2',3'-d]pyrrole-based oligothiophenes.","Physical chemistry chemical physics : PCCP","2010","12","43","14585","14595","10.1039/c0cp00970a","","","0.71073","MoKα","","0.1027","0.0386","","","0.0814","0.0877","","","","","","1.003","","","","has coordinates,has disorder","180460","2020-10-21","18:00:00",""
"7212905","9.432573","0.000222","9.432573","0.000222","6.883337","0.000169","90","","90","","120","","530.38","0.02","298","","298","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca9.8 Cd0.2 O26 P6 -","- Ca9.802 Cd0.198 O26 P6 -","- Ca9.802 Cd0.198 O26 P6 -","1","0.0833333","","Terra, J.; Gonzalez, G. B.; Rossi, A. M.; Eon, J. G.; Ellis, D. E.","Theoretical and experimental studies of substitution of cadmium into hydroxyapatite.","Physical chemistry chemical physics : PCCP","2010","12","47","15490","15500","10.1039/c0cp01032d","powder diffraction","","0.13846","Synchrotron","","","","","","","","","1.9171","1.1198","","","","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7212906","9.422709","0.000213","9.422709","0.000213","6.865845","0.000162","90","","90","","120","","527.93","0.02","298","","298","","","","","","","","","4","P 63/m","-P 6c","176","","","","- Ca8.77 Cd1.23 O26 P6 -","- Ca8.778 Cd1.222 O26 P6 -","- Ca8.778 Cd1.222 O26 P6 -","1","0.0833333","","Terra, J.; Gonzalez, G. B.; Rossi, A. M.; Eon, J. G.; Ellis, D. E.","Theoretical and experimental studies of substitution of cadmium into hydroxyapatite.","Physical chemistry chemical physics : PCCP","2010","12","47","15490","15500","10.1039/c0cp01032d","powder diffraction","","0.13846","Synchrotron","","","","","","","","","1.6859","1.1167","","","","","","","has coordinates","180460","2020-10-21","18:00:00",""
"7238275","18.4312","0.0016","18.4312","0.0016","9.3905","0.0008","90","","90","","90","","3190","0.5","293","2","293","2","","","100","","","","","5","P 4/n :2","-P 4a","85","Ni2(2,6-ndc)2(dabco)-DUT-8(Ni)","","","- C30 H24 N2 Ni2 O8 -","- C30.08 H24.16 N2 Ni2 O8 -","- C60.16 H48.32 N4 Ni4 O16 -","2","0.25","","Klein, Nicole; Herzog, Christin; Sabo, Michal; Senkovska, Irena; Getzschmann, Jürgen; Paasch, Silvia; Lohe, Martin R.; Brunner, Eike; Kaskel, Stefan","Monitoring adsorption-induced switching by (129)Xe NMR spectroscopy in a new metal-organic framework Ni(2)(2,6-ndc)(2)(dabco).","Physical chemistry chemical physics : PCCP","2010","12","37","11778","11784","10.1039/c003835k","","","0.71073","MoKα","","0.2418","0.1546","","","0.3428","0.3858","","","","","","1.094","","","","has coordinates","244104","2020-10-21","18:00:00",""