# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-07-01T14:51:12+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 'Physical chemistry chemical physics : PCCP') AND volume = 21 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
"1550826","12.7636","0.0003","13.1274","0.0003","14.2142","0.0003","81.027","0.002","74.327","0.002","61.269","0.001","2009.81","0.08","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","Cy-3Amide-7","","- C40 H34 Cl3 N3 O9 -","- C40 H34 Cl3 N3 O9 -","- C80 H68 Cl6 N6 O18 -","2","1","","Kielesiński, Łukasz; Morawski, Olaf W.; Sobolewski, Andrzej L.; Gryko, Daniel T.","The synthesis and photophysical properties of tris-coumarins.","Physical chemistry chemical physics : PCCP","2019","21","16","8314","8325","10.1039/c9cp00978g","","","1.54178","CuKα","","0.2579","0.0938","","","0.2177","0.2875","","","","","","1.009","","","","has coordinates,has disorder","225328","2020-10-21","18:00:00",""
"7231776","12.4333","0.0004","12.6007","0.0004","19.7636","0.0007","71.573","0.001","75.384","0.001","73.429","0.001","2770.42","0.16","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C33 H71 B10 Cl12 N2 O0 -","- C33 H71 B10 Cl12 N2 -","- C66 H142 B20 Cl24 N4 -","2","1","","Warneke, Jonas; Konieczka, Szymon Z.; Hou, Gao-Lei; Aprà, Edoardo; Kerpen, Christoph; Keppner, Fabian; Schäfer, Thomas C; Deckert, Michael; Yang, Zheng; Bylaska, Eric J.; Johnson, Grant E.; Laskin, Julia; Xantheas, Sotiris S.; Wang, Xue-Bin; Finze, Maik","Properties of perhalogenated {closo-B<sub>10</sub>} and {closo-B<sub>11</sub>} multiply charged anions and a critical comparison with {closo-B<sub>12</sub>} in the gas and the condensed phase.","Physical chemistry chemical physics : PCCP","2019","21","11","5903","5915","10.1039/c8cp05313h","","","0.71073","MoKα","","0.0923","0.0704","","","0.1373","0.1506","","","","","","0.903","","","","has coordinates,has disorder","225331","2020-10-21","18:00:00",""
"7231777","12.1542","0.0008","20.4092","0.0014","23.6086","0.0016","65.996","0.001","76.12","0.001","77.167","0.001","5142.2","0.6","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C67 H155 B22 Cl17 N4 O -","- C67 H155 B22 Cl17 N4 O -","- C134 H310 B44 Cl34 N8 O2 -","2","1","","Warneke, Jonas; Konieczka, Szymon Z.; Hou, Gao-Lei; Aprà, Edoardo; Kerpen, Christoph; Keppner, Fabian; Schäfer, Thomas C; Deckert, Michael; Yang, Zheng; Bylaska, Eric J.; Johnson, Grant E.; Laskin, Julia; Xantheas, Sotiris S.; Wang, Xue-Bin; Finze, Maik","Properties of perhalogenated {closo-B<sub>10</sub>} and {closo-B<sub>11</sub>} multiply charged anions and a critical comparison with {closo-B<sub>12</sub>} in the gas and the condensed phase.","Physical chemistry chemical physics : PCCP","2019","21","11","5903","5915","10.1039/c8cp05313h","","","0.71073","MoKα","","0.1099","0.0688","","","0.1514","0.1635","","","","","","1.146","","","","has coordinates,has disorder","225331","2020-10-21","18:00:00",""
"7231893","12.7652","0.0005","6.1962","0.0002","26.7849","0.0009","90","","91.423","0.002","90","","2117.92","0.13","150","2","150","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H19 N3 O2 S -","- C27 H19 N3 O2 S -","- C108 H76 N12 O8 S4 -","4","1","","Duarte, Luís Gustavo Teixeira Alves; Germino, José Carlos; Berbigier, Jônatas Faleiro; Barboza, Cristina Aparecida; Faleiros, Marcelo Meira; de Alencar Simoni, Deborah; Galante, Miguel Tayar; de Holanda, Matheus Serra; Rodembusch, Fabiano Severo; Atvars, Teresa Dib Zambon","White-light generation from all-solution-processed OLEDs using a benzothiazole-salophen derivative reactive to the ESIPT process.","Physical chemistry chemical physics : PCCP","2019","21","3","1172","1182","10.1039/c8cp06485g","","","1.54178","CuKα","","0.0548","0.0425","","","0.1083","0.1154","","","","","","1.024","","","","has coordinates","225333","2020-10-21","18:00:00",""
"7231994","18.576","0.003","18.408","0.002","9.3574","0.0013","90","","97.545","0.009","90","","3172","0.8","296","2","296","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","DUT-8(Ni)","Ni2(ndc)2dabco","","- C30 H24 N2 Ni2 O8 -","- C30 H24 N2 Ni2 O8 -","- C60 H48 N4 Ni4 O16 -","2","0.25","","Petkov, Petko St; Bon, Volodymyr; Hobday, Claire L.; Kuc, Agnieszka B.; Melix, Patrick; Kaskel, Stefan; Düren, Tina; Heine, Thomas","Conformational isomerism controls collective flexibility in metal-organic framework DUT-8(Ni).","Physical chemistry chemical physics : PCCP","2019","21","2","674","680","10.1039/c8cp06600k","","","0.71073","MoKα","","0.1029","0.0826","","","0.2625","0.2809","","","","","","1.151","","","","has coordinates","225326","2020-10-21","18:00:00",""
"7231995","6.8023","0.0003","7.285","0.0004","9.2846","0.0005","93.815","0.004","111.477","0.005","112.513","0.005","383.91","0.04","173","0.1","173","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C12 H12 Cu N8 O6 -","- C12 H12 Cu N8 O6 -","- C12 H12 Cu N8 O6 -","1","0.5","","Huddart, Benjamin M.; Brambleby, Jamie; Lancaster, Tom; Goddard, Paul A.; Xiao, Fan; Blundell, Stephen J.; Pratt, Francis L.; Singleton, John; Macchi, Piero; Scatena, Rebecca; Barton, Alyssa M.; Manson, Jamie L.","Magnetic order and enhanced exchange in the quasi-one-dimensional molecule-based antiferromagnet Cu(NO<sub>3</sub>)<sub>2</sub>(pyz)<sub>3</sub>.","Physical chemistry chemical physics : PCCP","2019","21","3","1014","1018","10.1039/c8cp07160h","","","0.71073","MoKα","","0.0204","0.0203","","","0.0542","0.0543","","","","","","1.103","","","","has coordinates","225332","2020-10-21","18:00:00",""
"7232004","6.1982","0.0005","24.956","0.002","10.855","0.0009","90","","97.234","0.008","90","","1665.7","0.2","170","","170","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C21 H18 N2 S -","- C21 H18 N2 S -","- C84 H72 N8 S4 -","4","1","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.0741","0.0592","","","0.142","0.1526","","","","","","1.079","","","","has coordinates","225334","2020-10-21","18:00:00",""
"7232005","10.7946","0.0007","7.794","0.0006","25.0193","0.0018","90","","96.088","0.006","90","","2093.1","0.3","180","","180","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H22 N2 S -","- C27 H22 N2 S -","- C108 H88 N8 S4 -","4","1","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.0618","0.0425","","","0.0926","0.1056","","","","","","1.016","","","","has coordinates","225334","2020-10-21","18:00:00",""
"7232006","7.398","0.001","14.3691","0.0015","20.4895","0.0016","90","","91.329","0.008","90","","2177.5","0.4","293","2","293.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C27 H22 N2 S -","- C27 H22 N2 S -","- C108 H88 N8 S4 -","4","1","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.1287","0.0641","","","0.1472","0.1843","","","","","","1.005","","","","has coordinates","225334","2020-10-21","18:00:00",""
"7232007","12.2955","0.0011","13.9512","0.0011","12.4705","0.0014","90","","102.145","0.009","90","","2091.3","0.3","180","","180","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C27 H22 N2 S -","- C27 H22 N2 S -","- C108 H88 N8 S4 -","4","2","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.08","0.0555","","","0.1288","0.152","","","","","","1.045","","","","has coordinates,has disorder","225334","2020-10-21","18:00:00",""
"7232008","41.697","0.004","11.1157","0.0011","9.2068","0.0008","90","","93.753","0.006","90","","4258.1","0.7","293","2","293.15","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C27 H22 N2 S -","- C27 H22 N2 S -","- C216 H176 N16 S8 -","8","2","","Fu, Hong-Yu; Liu, Xiao-Jing; Zha, Hao; Li, Xiao-Xue; Xu, Yi; Yang, Fan; Xia, Min","Position- and region-isomerized derivatives of a V-shaped fluorophore: the unique solution-state dual emission and the unusual force-induced solid-state turn-on emission.","Physical chemistry chemical physics : PCCP","2019","21","3","1399","1407","10.1039/c8cp06613b","","","0.71073","MoKα","","0.1337","0.0649","","","0.1275","0.1622","","","","","","1.02","","","","has coordinates","225334","2020-10-21","18:00:00",""
"7232021","21.2827","0.001","21.2827","0.001","22.0855","0.001","90","","90","","120","","8663.5","0.7","90","2","90.15","","","","","","","","","6","P 3 1 m","P 3 -2","157","","","","- C190 H62.67 Cl1.33 N2 P2 Sc6 -","- C177.333 H39.9996 N2 P1.33333 Sc6 -","- C532 H119.999 N6 P4 Sc18 -","3","0.5","","Konarev, Dmitri V.; Khasanov, Salavat S.; Shimizu, Yasuhiro; Kuzmin, Alexey V.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.","Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration.","Physical chemistry chemical physics : PCCP","2019","21","4","1645","1649","10.1039/c8cp07017b","","","0.71073","MoKα","","0.2138","0.1493","","","0.3455","0.3995","","","","","","1.455","","","","has coordinates,has disorder","225325","2020-10-21","18:00:00",""
"7232022","19.7234","0.001","19.7234","0.001","20.1242","0.0019","90","","90","","120","","6779.7","0.8","50","2","50","0.4","","","","","","","","4","P 3 1 m","P 3 -2","157","","","","- C150 H62.67 Cl1.33 P2 -","- C136.833 H39.996 P1.33333 -","- C410.5 H119.988 P4 -","3","0.5","","Konarev, Dmitri V.; Khasanov, Salavat S.; Shimizu, Yasuhiro; Kuzmin, Alexey V.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.","Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration.","Physical chemistry chemical physics : PCCP","2019","21","4","1645","1649","10.1039/c8cp07017b","","x-ray","0.71073","MoKα","","0.2053","0.1587","","","0.4081","0.4516","","","","","","1.727","","","","has coordinates,has disorder","225325","2020-10-21","18:00:00",""
"7232158","10.465","0.002","15.416","0.003","18.321","0.004","90","","103.26","0.03","90","","2876.9","1.1","113","2","113","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C37 H28 N2 O3 -","- C37 H28 N2 O3 -","- C148 H112 N8 O12 -","4","1","","Zhang, Yuecheng; Yuan, Longfei; Jia, Shang; Liu, Xiao; Zhao, Jiquan; Yin, Guohui","Dicyanovinyl substituted push-pull chromophores: effects of central C[double bond, length as m-dash]C/phenyl spacers, crystal structures and application in hydrazine sensing.","Physical chemistry chemical physics : PCCP","2019","21","6","3218","3226","10.1039/c8cp07127f","","","0.71073","MoKα","","0.0991","0.0705","","","0.1669","0.1854","","","","","","1.087","","","","has coordinates","225327","2020-10-21","18:00:00",""
"7232159","7.777","0.0016","17.853","0.004","12.949","0.003","90","","101.44","0.03","90","","1762.2","0.7","113","2","113","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H16 N2 O -","- C23 H16 N2 O -","- C92 H64 N8 O4 -","4","1","","Zhang, Yuecheng; Yuan, Longfei; Jia, Shang; Liu, Xiao; Zhao, Jiquan; Yin, Guohui","Dicyanovinyl substituted push-pull chromophores: effects of central C[double bond, length as m-dash]C/phenyl spacers, crystal structures and application in hydrazine sensing.","Physical chemistry chemical physics : PCCP","2019","21","6","3218","3226","10.1039/c8cp07127f","","","0.71073","MoKα","","0.0629","0.0441","","","0.1056","0.1167","","","","","","0.967","","","","has coordinates","225327","2020-10-21","18:00:00",""
"7232160","8.1645","0.0016","17.838","0.004","13.102","0.003","90","","104.42","0.03","90","","1848","0.7","113","2","113","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H20 N2 O -","- C23 H20 N2 O -","- C92 H80 N8 O4 -","4","1","","Zhang, Yuecheng; Yuan, Longfei; Jia, Shang; Liu, Xiao; Zhao, Jiquan; Yin, Guohui","Dicyanovinyl substituted push-pull chromophores: effects of central C[double bond, length as m-dash]C/phenyl spacers, crystal structures and application in hydrazine sensing.","Physical chemistry chemical physics : PCCP","2019","21","6","3218","3226","10.1039/c8cp07127f","","","0.71073","MoKα","","0.0809","0.0567","","","0.1294","0.1424","","","","","","1.023","","","","has coordinates","225327","2020-10-21","18:00:00",""
"7232335","11.979","0.0003","14.0236","0.0005","12.1193","0.0003","90","","104.952","0.002","90","","1966.97","0.1","294","2","294","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C20 H19 Cl Cu N4 O S -","- C20 H19 Cl Cu N4 O S -","- C80 H76 Cl4 Cu4 N16 O4 S4 -","4","1","","Santana, Vinicius T.; Cunha, Beatriz N.; Plutín, Ana M; Silveira, Rafael G.; Castellano, Eduardo E.; Batista, Alzir A.; Calvo, Rafael; Nascimento, Otaciro R.","Magnetic-field-tuned phase transition of a molecular material from the isolated-spin to the coupled-spin regime.","Physical chemistry chemical physics : PCCP","2019","21","8","4394","4407","10.1039/c8cp06719h","","x-ray","0.71073","MoKα","","0.0791","0.0656","","","0.1888","0.1973","","","","","","1.104","","","","has coordinates","225324","2020-10-21","18:00:00",""
"7232542","8.8883","0.0009","9.4264","0.0009","12.0358","0.0012","71.714","0.006","80.483","0.007","80.791","0.007","937.99","0.16","296","2","296","2","","","","","","","","6","P -1","-P 1","2","","Para-bromobenzoyl-N'(1,10-phenanthrolin-5-yl)-thiourea","","- C20 H13 Br N4 O S -","- C20 H13 Br N4 O S -","- C40 H26 Br2 N8 O2 S2 -","2","1","","Tan, Siew San; Yanagisawa, Susumu; Inagaki, Kouji; Kassim, Mohammad B.; Morikawa, Yoshitada","Experimental and computational studies on ruthenium(ii) bis-diimine complexes of N,N'-chelate ligands: the origin of changes in absorption spectra upon oxidation and reduction.","Physical chemistry chemical physics : PCCP","2019","21","15","7973","7988","10.1039/c8cp05016c","","","0.71073","MoKα","","0.076","0.038","","","0.0711","0.0822","","","","","","1.004","","","","has coordinates","225329","2020-10-21","18:00:00",""
"7232668","10.097","0.007","11.51","0.008","18.588","0.012","90","","100.972","0.017","90","","2121","2","566","2","566","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C28 H20 N2 O -","- C28 H20 N2 O -","- C112 H80 N8 O4 -","4","1","","Neelambra, Afeefah U.; Govind, Chinju; Devassia, Tessy T.; Somashekharappa, Guruprasad M.; Karunakaran, Venugopal","Direct evidence of solvent polarity governing the intramolecular charge and energy transfer: ultrafast relaxation dynamics of push-pull fluorene derivatives.","Physical chemistry chemical physics : PCCP","2019","21","21","11087","11102","10.1039/c9cp00796b","","","0.71073","MoKα","","0.0978","0.082","","","0.1974","0.2186","","","","","","1.055","","","","has coordinates","225330","2020-10-21","18:00:00",""
"7234975","7.3617","0.0006","9.6029","0.0008","13.0788","0.001","76.512","0.007","76.556","0.007","71.936","0.007","841.85","0.12","223","","223","","","","","","","","","7","P -1","-P 1","2","","Li[FSA]:MP=1:0.5","","- C4 H6 F4 Li2 N2 O11 S4 -","- C4 H6 F4 Li2 N2 O11 S4 -","- C8 H12 F8 Li4 N4 O22 S8 -","2","1","","Kondou, Shinji; Thomas, Morgan L.; Mandai, Toshihiko; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Ionic transport in highly concentrated lithium bis(fluorosulfonyl)amide electrolytes with keto ester solvents: structural implications for ion hopping conduction in liquid electrolytes.","Physical chemistry chemical physics : PCCP","2019","21","9","5097","5105","10.1039/c9cp00425d","","","0.71073","MoKα","","0.0762","0.052","","","0.1364","0.1553","","","","","","1.1084","","","","has coordinates","223439","2020-10-21","18:00:00",""
"7234976","11.185","0.0005","10.466","0.0005","20.4745","0.0009","90","","90.679","0.004","90","","2396.62","0.19","223","2","223","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C9 H8 F12 Li2 N2 O11 S4 -","- C9 H8 F12 Li2 N2 O11 S4 -","- C36 H32 F48 Li8 N8 O44 S16 -","4","1","","Kondou, Shinji; Thomas, Morgan L.; Mandai, Toshihiko; Ueno, Kazuhide; Dokko, Kaoru; Watanabe, Masayoshi","Ionic transport in highly concentrated lithium bis(fluorosulfonyl)amide electrolytes with keto ester solvents: structural implications for ion hopping conduction in liquid electrolytes.","Physical chemistry chemical physics : PCCP","2019","21","9","5097","5105","10.1039/c9cp00425d","","x-ray","0.71073","MoKα","","0.0773","0.0621","","","0.171","0.1837","","","","","","1.0606","","","","has coordinates","223439","2020-10-21","18:00:00",""