# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-04-11T17:53:40+02:00
# 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 'The Journal of Physical Chemistry B') AND volume = 108 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
"1506805","9.0694","0.0007","22.47","0.0012","8.1591","0.0006","90","","97.872","0.009","90","","1647.1","0.2","173","2","173","1","","","","","","","chemical synthesis","4","P 1 21/c 1","-P 2ybc","14","","4-(but-1-enyl)-2,6-dimethoxyphenylpiridine-3-carboxylate","","- C18 H19 N O4 -","- C18 H19 N O4 -","- C72 H76 N4 O16 -","4","1","","Grabowski, Sławomir J.; Pfitzner, Arno; Zabel, Manfred; Dubis, Alina T.; Palusiak, Marcin","Intramolecular H···H Interactions for the Crystal Structures of [4-((E)-But-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate and [4-((E)-Pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT Calculations on Modeled Styrene Derivatives","The Journal of Physical Chemistry B","2004","108","6","1831","","10.1021/jp0351829","","","0.71073","MoKα","","0.0485","0.0325","","","0.0801","0.0851","","","","","","0.915","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506806","8.9277","0.0006","23.583","0.001","8.1672","0.0005","90","","98.186","0.008","90","","1702.02","0.17","173","1","173","1","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","4-(pent-1-enyl)-2,6-dimethoxyphenylpiridine-3-carboxylate","","- C19 H21 N O4 -","- C19 H21 N O4 -","- C76 H84 N4 O16 -","4","1","","Grabowski, Sławomir J.; Pfitzner, Arno; Zabel, Manfred; Dubis, Alina T.; Palusiak, Marcin","Intramolecular H···H Interactions for the Crystal Structures of [4-((E)-But-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate and [4-((E)-Pent-1-enyl)-2,6-dimethoxyphenyl]pyridine-3-carboxylate; DFT Calculations on Modeled Styrene Derivatives","The Journal of Physical Chemistry B","2004","108","6","1831","","10.1021/jp0351829","","","0.71073","MoKα","","0.0682","0.0555","","","0.1545","0.1633","","","","","","1.058","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506810","13.181","0.002","13.563","0.001","14.545","0.002","91.87","0.01","96.19","0.01","110.94","0.01","2407.3","0.6","145","2","145","2","","","","","","","2-methyl imidazole, pentane","5","P -1","-P 1","2","","","","- C46 H54 N14 Ni O8 -","- C46 H54 N14 Ni O8 -","- C92 H108 N28 Ni2 O16 -","2","1","","Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack","Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins","The Journal of Physical Chemistry B","2004","108","7","2173","","10.1021/jp036398d","","","0.9398","synchrotron","","0.0657","0.0498","","0.1323","","0.1138","","","1.063","","","1.105","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506811","14.351","0.002","22.677","0.002","15.373","0.002","90","","103.05","0.01","90","","4873.7","1","100","2","100","2","","","","","","","methylene chloride, pentane","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H58 N14 Ni O8 -","- C49 H55 N13 Ni O8 -","- C196 H220 N52 Ni4 O32 -","4","1","","Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack","Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins","The Journal of Physical Chemistry B","2004","108","7","2173","","10.1021/jp036398d","","","0.91","synchrotron","","0.0639","0.0578","","0.1627","","0.1566","","","1.07","","","1.102","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506812","12.795","0.002","13.686","0.002","15.496","0.002","107.75","0.01","104.22","0.01","106.73","0.02","2303.7","0.7","107","2","107","2","","","","","","","methylene chloride/pentane","6","P -1","-P 1","2","","","","- C43 H50 Cl2 N12 Ni O8 -","- C43 H50 Cl2 N12 Ni O8 -","- C86 H100 Cl4 N24 Ni2 O16 -","2","1","","Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack","Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins","The Journal of Physical Chemistry B","2004","108","7","2173","","10.1021/jp036398d","","","0.9391","synchrotron","","0.0881","0.0716","","0.1997","","0.1809","","","1.082","","","1.137","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506813","18.917","0.002","23.658","0.002","12.853","0.001","90","","105.1","0.01","90","","5553.6","0.9","293","2","293","2","","","","","","","methylene chloride/pentane","6","P 1 21/c 1","-P 2ybc","14","","","","- C54 H52 N14 Ni O8 Se3 -","- C54 H48 N14 Ni O8 Se3 -","- C216 H192 N56 Ni4 O32 Se12 -","4","1","","Barkigia, Kathleen M.; Renner, Mark W.; Senge, Mathias O.; Fajer, Jack","Interplay of Axial Ligation, Hydrogen Bonding, Self-Assembly, and Conformational Landscapes in High-Spin Ni(II) Porphyrins","The Journal of Physical Chemistry B","2004","108","7","2173","","10.1021/jp036398d","","","1.54178","CuKα","","0.1418","0.1017","","","0.2822","0.3293","","","1.045","","","1.117","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506815","7.252","0.0015","22.588","0.005","13.668","0.003","90","","103.53","0.03","90","","2176.8","0.9","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C10 H8 N4 S -","- C10 H8 N4 S -","- C80 H64 N32 S8 -","8","2","","Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.","Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†","The Journal of Physical Chemistry B","2004","108","25","8531","","10.1021/jp0367528","","","0.71073","MoKα","","0.2058","0.0655","","","0.154","0.2022","","","","","","1.039","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506816","6.631","0.0013","28.084","0.006","7.325","0.0015","90","","90.12","0.03","90","","1364.1","0.5","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C12 H11 N5 S -","- C12 H11 N5 S -","- C48 H44 N20 S4 -","4","1","","Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.","Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†","The Journal of Physical Chemistry B","2004","108","25","8531","","10.1021/jp0367528","","","0.71073","MoKα","","0.2457","0.079","","","0.1927","0.2639","","","","","","1.032","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506817","6.894","0.0014","12.355","0.003","13.064","0.003","90","","102.27","0.03","90","","1087.3","0.4","295","2","295","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C10 H8 N4 S -","- C10 H8 N4 S -","- C40 H32 N16 S4 -","4","2","","Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.","Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†","The Journal of Physical Chemistry B","2004","108","25","8531","","10.1021/jp0367528","","","0.71073","MoKα","","0.1666","0.0765","","","0.215","0.2714","","","","","","1.046","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506818","24.447","0.005","40.453","0.008","3.815","0.0008","90","","90","","90","","3772.9","1.3","298","2","298","2","","","","","","","","4","F d d 2","F 2 -2d","43","","","","- C9 H7 N4 O1.5 -","- C9 H7 N4 O1.5 -","- C144 H112 N64 O24 -","16","1","","Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.","Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†","The Journal of Physical Chemistry B","2004","108","25","8531","","10.1021/jp0367528","","","0.71073","MoKα","","0.0675","0.0519","","","0.1209","0.1307","","","","","","1.092","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506819","10.208","0.002","22.983","0.005","5.041","0.001","90","","90","","90","","1182.7","0.4","295","2","295","2","","","","","","","","3","P n a 21","P 2c -2n","33","","","","- C13 H9 N5 -","- C13 H9 N5 -","- C52 H36 N20 -","4","1","","Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.","Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†","The Journal of Physical Chemistry B","2004","108","25","8531","","10.1021/jp0367528","","","0.71073","MoKα","","0.087","0.0419","","","0.1034","0.1213","","","","","","1.064","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506820","8.437","0.0017","11.525","0.002","16.874","0.003","90","","101.16","0.03","90","","1609.7","0.5","295","2","295","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C19 H15 N5 -","- C19 H15 N5 -","- C76 H60 N20 -","4","1","","Nesterov, Volodymyr V.; Antipin, Mikhail Yu.; Nesterov, Vladimir N.; Moore, Craig E.; Cardelino, Beatriz H.; Timofeeva, Tatiana V.","Thermally Stable Heterocyclic Imines as New Potential Nonlinear Optical Materials†","The Journal of Physical Chemistry B","2004","108","25","8531","","10.1021/jp0367528","","","0.71073","MoKα","","0.2611","0.0645","","","0.134","0.1852","","","","","","0.972","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506821","11.8218","0.001","17.0636","0.0015","18.9362","0.0016","90","","98.624","0.002","90","","3776.7","0.6","193","2","193","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C36 H43 Fe2 N6 O4 S2 -","- C36 H43 Fe2 N6 O4 S2 -","- C144 H172 Fe8 N24 O16 S8 -","4","2","","Bediako-Amoa, Irene; Sutherland, Todd C.; Li, Chen-Zhong; Silerova, Roberta; Kraatz, Heinz-Bernhard","Electrochemical and Surface Study of Ferrocenoyl Oligopeptides","The Journal of Physical Chemistry B","2004","108","2","704","","10.1021/jp0368785","","","0.71073","MoKα","","0.1244","0.0839","","","0.1855","0.2056","","","","","","1.038","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506822","10.411","0.001","13.338","0.001","21.948","0.001","90","","90","","90","","3047.7","0.4","100","2","100","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","tetrafluoroisophthalonitrile","2,4,5,6-tetrafluoro-1,3-benzenedicarbonitrile","","- C16 F8 N4 -","- C16 F8 N4 -","- C128 F64 N32 -","8","1","","Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B.","Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile","The Journal of Physical Chemistry B","2004","108","11","3663","","10.1021/jp037700l","","","0.7107","MoKα","","0.031","0.031","","","","","","","","","","0.58","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506823","5.655","0.001","10.644","0.001","12.35","0.001","90","","90","","90","","743.37","0.16","100","2","100","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","tetrafluorophthalonitrile","3,4,5,6-tetrafluoro-1,2-benzenedicarbonitrile","","- C8 F4 N2 -","- C8 F4 N2 -","- C32 F16 N8 -","4","1","","Hibbs, David E.; Overgaard, Jacob; Platts, James A.; Waller, Mark P.; Hursthouse, Michael B.","Experimental and Theoretical Charge Density Studies of Tetrafluorophthalonitrile and Tetrafluoroisophthalonitrile","The Journal of Physical Chemistry B","2004","108","11","3663","","10.1021/jp037700l","","","0.7107","MoKα","","0.031","0.031","","","","","","","","","","0.93","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506824","12.049","0.002","13.986","0.003","18.529","0.004","96.74","0.03","104.78","0.03","90.23","0.03","2996.4","1.1","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C33 H36 N3 O3.5 P0.5 Tb0.5 -","- C33 H36 N3 O3.5 P0.5 Tb0.5 -","- C132 H144 N12 O14 P2 Tb2 -","4","2","","Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui","The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes","The Journal of Physical Chemistry B","2004","108","30","10796","","10.1021/jp037816h","","","0.71073","MoKα","","0.0583","0.0464","","","0.1199","0.1299","","","","","","1.067","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506825","12.8867","0.0017","13.9288","0.0015","19.09","0.003","69.13","0.01","77.076","0.008","65.411","0.004","2899.9","0.7","293","2","293","2","","","","","","","","6","P -1","-P 1","2","","","","- C61 H66 Cl3 N8 O6 Tb -","- C61 H66 Cl3 N8 O6 Tb -","- C122 H132 Cl6 N16 O12 Tb2 -","2","1","","Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui","The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes","The Journal of Physical Chemistry B","2004","108","30","10796","","10.1021/jp037816h","","","0.71073","MoKα","","0.1281","0.0594","","","0.091","0.1023","","","","","","0.761","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506826","15.4491","0.0005","23.7237","0.0007","15.08","0.0005","90","","118.064","0.001","90","","4877.1","0.3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C48 H59 N6 O7 Tb -","- C48 H58 N6 O7 Te -","- C192 H232 N24 O28 Te4 -","4","1","","Xin, Hao; Shi, Mei; Gao, Xi Cun; Huang, Yan Yi; Gong, Ze Liang; Nie, Dao Bo; Cao, Hong; Bian, Zu Qiang; Li, Fu You; Huang, Chun Hui","The Effect of Different Neutral Ligands on Photoluminescence and Electroluminescence Properties of Ternary Terbium Complexes","The Journal of Physical Chemistry B","2004","108","30","10796","","10.1021/jp037816h","","","0.71073","MoKα","","0.1218","0.0494","","","0.116","0.1245","","","","","","0.831","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1506828","10.4104","0.0005","9.5076","0.0005","26.2207","0.0013","90","","95.623","0.001","90","","2582.8","0.2","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C33 H28 B N O2 -","- C33 H28 B N O2 -","- C132 H112 B4 N4 O8 -","4","1","","Yu, Jen-Kan; Cheng, Yi-Ming; Hu, Ya-Hui; Chou, Pi-Tai; Chen, Yao-Lun; Lee, Shin-Wun; Chi, Yun","Probing Triplet State Properties of Organic Chromophores via Design and Synthesis of Os(II)-Diketonate Complexes: The Triplet State Intramolecular Charge Transfer","The Journal of Physical Chemistry B","2004","108","52","19908","","10.1021/jp0453111","","","0.71073","MoKα","","0.1585","0.0848","","","0.1898","0.2356","","","","","","1.088","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506829","6.0381","0.0034","5.351","0.0012","8.359","0.0056","90","","90","","90","","270.1","0.2","295","2","295","2","","","","","","","","2","C m c a","-C 2ac 2","64","","carbon disulfide","","- C S2 -","- C S2 -","- C4 S8 -","4","","","Dziubek, Kamil F.; Katrusiak, Andrzej","Compression of Intermolecular Interactions in CS2Crystal","The Journal of Physical Chemistry B","2004","108","50","19089","","10.1021/jp0458250","","","0.71073","MoKα","","0.0337","0.0257","","","0.0486","0.0519","","","","","","1.21","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506830","5.8154","0.004","5.215","0.0015","8.0463","0.0058","90","","90","","90","","244","0.3","293","2","295","2","","","","","","","","2","C m c a","-C 2ac 2","64","","carbon disulfide","","- C S2 -","- C S2 -","- C4 S8 -","4","","","Dziubek, Kamil F.; Katrusiak, Andrzej","Compression of Intermolecular Interactions in CS2Crystal","The Journal of Physical Chemistry B","2004","108","50","19089","","10.1021/jp0458250","","","0.71073","MoKα","","0.0918","0.0738","","","0.184","0.1982","","","","","","1.349","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506831","6.978","0.0001","14.5287","0.001","20.0342","0.0011","78.023","0.008","75.2","0.02","78","0.02","1895","0.3","193.1","","","","","","","","","","","4","P -1","-P 1","2","","4-Amino-1-[3-(1-oxyl-3-oxido-4,4,5,5-tetramethyl- imidazolidin-2-yl)-benzyl]-1H-pyrimidin-2-one","","- C18 H22 N5 O3 -","- C18 H22 N5 O3 -","- C72 H88 N20 O12 -","4","2","","Shiomi, Daisuke; Nozaki, Mikito; Ise, Tomoaki; Sato, Kazunobu; Takui, Takeji","Cytosine-Substituted Nitronylnitroxide Radical: A Key Component for Bio-Inspired Molecule-Based Magnetics","The Journal of Physical Chemistry B","2004","108","43","16606","","10.1021/jp046621m","","","0.7107","MoKα","","","0.121","","","","0.207","","","","","","1","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506832","10.8932","0.0001","11.2079","0.0001","6.8424","0.0001","104.969","0.0006","101.473","0.0008","83.805","0.0003","789.501","0.016","301","","301","","","","","","","","","5","P -1","-P 1","2","melaminium pyrophosphate","bis(2,4,6-triamino-1,3,5-triazinium) pyrophosphate","","- C6 H16 N12 O7 P2 -","- C6 H16 N12 O7 P2 -","- C12 H32 N24 O14 P4 -","2","1","","Brodski, Vladimir; Peschar, René; Schenk, Henk; Brinkmann, Andreas; van Eck, Ernst R. H.; Kentgens, Arno P. M.; Coussens, Betty; Braam, Ad","Structure of Melaminium Dihydrogenpyrophosphate and Its Formation from Melaminium Dihydrogenphosphate Studied with Powder Diffraction Data, Solid-State NMR, and Theoretical Calculations","The Journal of Physical Chemistry B","2004","108","39","15069","","10.1021/jp047625u","powder diffraction","","0.79942","synchrotron","","","","","","","","","","6.71","","","","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1506839","18.849","0.004","5.5418","0.0007","22.618","0.003","90","","96.956","0.013","90","","2345.2","0.7","221","","221","","","","","","","","","6","P 1 21/a 1","-P 2yab","14","","","","- C22 H24 F9 N O S -","- C22 H24 F9 N O S -","- C88 H96 F36 N4 O4 S4 -","4","1","","Smith, Jeremy A.; DiStasio, Robert A.; Hannah, Nicole A.; Winter, Rolf W.; Weakley, Timothy J. R.; Gard, Gary L.; Rananavare, Shankar B.","SF5-Terminated Fluorinated Schiff Base Liquid Crystals","The Journal of Physical Chemistry B","2004","108","52","19940","","10.1021/jp047732o","","","0.71073","MoKα","","0.083","0.054","","0.111","","0.053","","","1.42","","","1.64","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1506840","17.6569","0.0008","15.4289","0.0007","25.5819","0.0009","90","","90","","90","","6969.2","0.5","296","2","296","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C12 H52 Al2 N8 O21 P4 -","- C12 H42 Al2 N8 O21 P4 -","- C96 H336 Al16 N64 O168 P32 -","8","1","","Loiseau, Thierry; Beitone, Lionel; Millange, Franck; Taulelle, Francis; O'Hare, Dermot; Férey, Gérard","Observation and Reactivity of the Chainlike Species ([Al(PO4)2]3-)nduring the X-ray Diffraction Investigation of the Hydrothermal Synthesis of the Super-sodalite Sodium Aluminophosphate MIL-74 (Na2Al7(PO4)12·4trenH3·Na(H2O)16)","The Journal of Physical Chemistry B","2004","108","52","20020","","10.1021/jp0485901","","","0.71073","MoKα","","0.1562","0.0749","","","0.1547","0.197","","","","","","1.118","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506841","16.6607","0.0001","16.6607","0.0001","16.6607","0.0001","90","","90","","90","","4624.66","0.05","293","2","293","2","","","","","","","","7","I -4 3 m","I -4 2 3","217","MIL-74 (Li2Al7)","","","- C24 H116 Al7 Li3 N16 O64 P12 -","- C24 Al7.02 Li2.98 N16 O64 P12 -","- C48 Al14.04 Li5.96 N32 O128 P24 -","2","0.0416667","","Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard","Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga)","The Journal of Physical Chemistry B","2004","108","52","20011","","10.1021/jp048592l","","","0.71073","MoKα","","0.0368","0.0364","","","0.1084","0.109","","","","","","1.108","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506842","16.8395","0.0002","16.8395","0.0002","16.8395","0.0002","90","","90","","90","","4775.16","0.1","293","2","293","2","","","","","","","","7","I -4 3 m","I -4 2 3","217","MIL-74 (Li2Ga7)","","","- C24 H116 Ga7 Li3 N16 O64 P12 -","- C24 Ga7.02 Li2.98 N16 O64 P12 -","- C48 Ga14.04 Li5.96 N32 O128 P24 -","2","0.0416667","","Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard","Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga)","The Journal of Physical Chemistry B","2004","108","52","20011","","10.1021/jp048592l","","","0.71073","MoKα","","0.0373","0.035","","","0.0979","0.0992","","","","","","1.093","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506843","16.7444","0.0001","16.7444","0.0001","16.7444","0.0001","90","","90","","90","","4694.71","0.05","293","2","293","2","","","","","","","","7","I -4 3 m","I -4 2 3","217","MIL-74 (Na2Al7)","","","- C24 H116 Al7 N16 Na3 O64 P12 -","- C24 Al7.02 N16 Na2.98 O64 P12 -","- C48 Al14.04 N32 Na5.96 O128 P24 -","2","0.0416667","","Loiseau, Thierry; Beitone, Lionel; Huguenard, Clarisse; Taulelle, Francis; Henry, Marc; Férey, Gérard","Incorporation of Lithium and Sodium in MIL-74 Super-Sodalites: A2M7(PO4)12·4tren·A(H2O)16(with A = Li or Na and M = Al or Ga)","The Journal of Physical Chemistry B","2004","108","52","20011","","10.1021/jp048592l","","","0.71073","MoKα","","0.0536","0.0521","","","0.1483","0.1503","","","","","","1.165","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506844","13.2938","0.0016","7.32","0.0017","12.7067","0.0011","90","","103.61","0.03","90","","1201.8","0.4","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C30 H26 O4 -","- C30 H26 O4 -","- C60 H52 O8 -","2","0.5","","Zhang, Haiquan; Yang, Bing; Zheng, Yan; Yang, Guangdi; Ye, Ling; Ma, Yuguang; Chen, Xinfang; Cheng, Gang; Liu, Shiyong","New Biphenyl Derivative with Planar Phenyl−Phenyl Conformation in Crystal at Room Temperature Exhibits Highly Efficient UV Light-Emitting","The Journal of Physical Chemistry B","2004","108","28","9571","","10.1021/jp048600y","","","0.71073","MoKα","","0.1117","0.0391","","","0.1158","0.1294","","","","","","0.837","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1506845","8.062","0.001","14.302","0.002","7.977","0.001","90","","103.46","0.01","90","","894.5","0.2","297.2","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C22 H24 N2 -","- C22 H24 N2 -","- C44 H48 N4 -","2","0.5","","Nishiumi, Toyohiko; Nomura, Yasuhiro; Chimoto, Yuya; Higuchi, Masayoshi; Yamamoto, Kimihisa","The Class II/III Transition Electron Transfer on an Infrared Vibrational Time Scale forN,N‘-Diphenyl-1,4-phenylenediamine Structures","The Journal of Physical Chemistry B","2004","108","23","7992","","10.1021/jp0492265","","","0.71073","MoKα","","","0.06","","","","0.201","","","","","","1.1","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1506846","10.0075","0.0005","10.7197","0.0006","12.8122","0.0007","101.67","0.001","109.882","0.001","95.533","0.001","1245.28","0.12","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C56 H76 P2 Pt -","- C56 H76 P2 Pt -","- C56 H76 P2 Pt -","1","0.5","","Haskins-Glusac, Ksenija; Ghiviriga, Ion; Abboud, Khalil A.; Schanze, Kirk S.","Photophysics and Photochemistry of Stilbene-Containing Platinum Acetylides","The Journal of Physical Chemistry B","2004","108","16","4969","","10.1021/jp0496811","","","0.71073","MoKα","","0.0327","0.0327","","","0.0852","0.0852","","","","","","1.082","","","","has coordinates","176729","2020-10-21","18:00:00",""