# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-16T14:57:29+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P c c 2' 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
"1504039","7.2421","0.0002","20.322","0.0007","5.8538","0.0002","90","","90","","90","","861.53","0.05","100","1","100","1","","","","","","","","4","P c c 2","P 2 -2c","27","","1-bromo-4-[(E)-2-iodoethenyl]benzene","","- C8 H6 Br I -","- C8 H6 Br I -","- C32 H24 Br4 I4 -","4","1","","Pawluć, Piotr; Hreczycho, Grzegorz; Szudkowska, Justyna; Kubicki, Maciej; Marciniec, Bogdan","New one-pot synthesis of (E)-beta-aryl vinyl halides from styrenes.","Organic letters","2009","11","15","3390","3393","10.1021/ol901233j","","","0.71073","MoKα","","0.0335","0.0306","","","0.0861","0.0903","","","","","","1.106","","","","has coordinates","201954","2020-10-21","18:00:00",""
"1508033","15.13","0.003","25.587","0.004","31.3","0.006","90","","90","","90","","12117","4","153","2","153","2","","","","","","","","5","P c c 2","P 2 -2c","27","","","","- C126 H140 B2 N3 O8 -","- C126 H140 B2 N3 O8 -","- C504 H560 B8 N12 O32 -","4","1","","Miwa, Kazuhiro; Furusho, Yoshio; Yashima, Eiji","Ion-triggered spring-like motion of a double helicate accompanied by anisotropic twisting.","Nature chemistry","2010","2","6","444","449","10.1038/nchem.649","","","0.71073","MoKa","","0.1612","0.1037","","","0.2745","0.3175","","","","","","1.057","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1525872","13.794","","23.9","","8.417","","90","","90","","90","","2774.89","","","","","","","","","","","","","3","P c c 2","P 2 -2c","27","","Al (P O4)","","- Al O4 P -","- Al O4 P -","- Al24 O96 P24 -","24","6","","Demontis, P.; Gulin Gonzalez, J.; de las Pozas, C.; Tilocca, A.; Suffritti, G.B.","An effective harmonic potential for aluminophosphate molecular sieves : application to Al P O4-5","Microporous and Mesoporous Materials","2001","42","","103","111","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1545673","13.3231","0.0002","13.3242","0.0002","9.37918","0.00006","90","","90","","90","","1664.99","0.04","","","","","","","","","","","","4","P c c 2","P 2 -2c","27","Sr4Al6O12SO4","","","- Al6 O16 S Sr4 -","- Al6 O16 S Sr4 -","- Al24 O64 S4 Sr16 -","4","1","","Banno, H.; Ichikawa, S.; Takeda, S.; Asaka, T.; Colas, M.; Thomas, P.; Fukuda, K.","Crystal structures and polymorphism of Sr4[Al6O12]SO4 :data @ 298 K","Journal of the Ceramic Society of Japan","2017","125","","364","370","","","","","","","","","","","","","","","","","","","","","","has coordinates","194762","2020-10-21","18:00:00",""
"1551238","14.3459","0.0004","10.86","0.0003","6.3652","0.0002","90","","90","","90","","991.68","0.05","100","0.2","100","0.2","","","","","","","","5","P c c 2","P 2 -2c","27","[Zn1]n","","","- C18 H26 N4 O6 Zn -","- C18 H26 N4 O6 Zn -","- C36 H52 N8 O12 Zn2 -","2","0.5","","Fugu, Mohammed B.; Ellaby, Rebecca J.; O'Connor, Helen M; Pitak, Mateusz B.; Klooster, Wim; Horton, Peter N.; Coles, Simon J.; Al-Mashhadani, Mohammed H; Perepichka, Igor F.; Brechin, Euan K.; Jones, Leigh F.","Mono- and ditopic hydroxamate ligands towards discrete and extended network architectures.","Dalton transactions (Cambridge, England : 2003)","2019","48","27","10180","10190","10.1039/c9dt01531k","","","0.71075","MoKα","","0.0462","0.0457","","","0.116","0.1165","","","","","","1.044","","","","has coordinates","223856","2020-10-21","18:00:00",""
"1566654","8.6278","0.0004","8.6114","0.0004","5.59299","0.00008","90","","90","","90","","415.54","0.03","","","","","","","","","","","","2","P c c 2","P 2 -2c","27","Ice XIX","","","- D2 O -","- D2 O -","- D40 O20 -","20","5","","Yamane, R.; Komatsu, K.; Gouchi, J.; Uwatoko, Y.; Machida, S.; Hattori, T.; Ito, H.; Kagi, H.","Experimental evidence for the existence of a second partially-ordered phase of ice VI","Nature Communications","2021","12","","1129","","","","","","","","","","","","","","","","","","","","","","","has coordinates","273848","2022-03-20","11:56:48",""
"2223164","7.6216","0.0016","30.003","0.006","5.8841","0.0013","90","","90","","90","","1345.5","0.5","173","2","173","2","","","","","","","","4","P c c 2","P 2 -2c","27","3157","2,5-Bis(5-bromo-2-thienyl)thiophene","","- C12 H6 Br2 S3 -","- C12 H6 Br2 S3 -","- C48 H24 Br8 S12 -","4","1","NG2619","Bader, Mamoun M.","2,5-Bis(5-bromo-2-thienyl)thiophene","Acta Crystallographica Section E","2009","65","9","o2119","","10.1107/S1600536809030864","","","0.71073","MoKα","","0.0584","0.0528","","","0.1121","0.1139","","","","","","1.25","","","","has coordinates,has Fobs","201978","2020-10-21","18:00:00",""
"2235126","11.6046","0.0008","13.1937","0.001","7.9114","0.0006","90","","90","","90","","1211.3","0.15","150","2","150","2","","","","","","","","4","P c c 2","P 2 -2c","27","","4-Phenethoxyaniline hemihydrate","","- C14 H16 N O1.5 -","- C14 H16 N O1.5 -","- C56 H64 N4 O6 -","4","1","KP2413","Akhter, Toheed; Masood Siddiqi, Humaira; Akhter, Zareen; McKee, Vickie","4-Phenethoxyaniline hemihydrate","Acta Crystallographica Section E","2012","68","6","o1912","","10.1107/S1600536812022994","","","0.71073","MoKα","","0.0487","0.0414","","","0.1087","0.1149","","","","","","1.093","","","","has coordinates,has disorder,has Fobs","192352","2020-10-21","18:00:00",""
"4001772","13.0357","0.0007","13.035","0.0007","9.16771","0.00019","90","","90","","90","","1557.78","0.12","298","","","","","","","","","","","4","P c c 2","P 2 -2c","27","","","","- Al6 Ca4 O16 S -","- Al6 Ca4 O16 S -","- Al24 Ca16 O64 S4 -","4","1","","Cuesta, Ana; De la Torre, Angeles G.; Losilla, Enrique R.; Peterson, Vanessa K.; Rejmak, Pawel; Ayuela, Andrés; Frontera, Carlos; Aranda, Miguel A. G.","Structure, Atomistic Simulations, and Phase Transition of Stoichiometric Yeelimite","Chemistry of Materials","2013","25","9","1680","","10.1021/cm400129z","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","250899","2020-10-21","18:00:00",""
"4117642","27.6862","0.0013","27.7671","0.0013","13.9934","0.0007","90","","90","","90","","10757.6","0.9","150","2","150","2","","","","","","","","6","P c c 2","P 2 -2c","27","","","","- C96 H66 Cu6 I12 N8 O18 -","- C96 H66 Cu6 I12 N8 O18 -","- C384 H264 Cu24 I48 N32 O72 -","4","1","","Zheng Yin; Qiang-Xin Wang; Ming-Hua Zeng","Iodine Release and Recovery, Influence of Polyiodide Anions on Electrical Conductivity and Nonlinear Optical Activity in an Interdigitated and Interpenetrated Bipillared-Bilayer Metal-Organic Framework","Journal of the American Chemical Society","2012","134","","4857","4863","10.1021/ja211381e","","","0.71073","MoKα","","0.1077","0.103","","","0.2898","0.295","","","","","","1.236","","","","has coordinates","178947","2020-10-21","18:00:00",""
"4130048","7.5391","0.001","19.828","0.003","5.4014","0.0006","90","","90","","90","","807.43","0.19","100","2","100","2","","","","","","","","4","P c c 2","P 2 -2c","27","","","","- C8 H7 Br O3 -","- C8 H7 Br O3 -","- C32 H28 Br4 O12 -","4","1","","Paul, Mathias; Breugst, Martin; Neudörfl, Jörg-Martin; Sunoj, Raghavan B.; Berkessel, Albrecht","Keto-Enol Thermodynamics of Breslow Intermediates.","Journal of the American Chemical Society","2016","138","15","5044","5051","10.1021/jacs.5b13236","","","0.71073","MoKα","","0.0816","0.0565","","","0.1349","0.1624","","","","","","1.108","","","","has coordinates","240640","2020-10-21","18:00:00",""
"4132268","25.7763","0.0003","18.3697","0.0003","15.7324","0.0002","90","","90","","90","","7449.34","0.18","150","2","150","2","","","","","","","","6","P c c 2","P 2 -2c","27","","","","- C64 H32 N8 O8 S6 Zn2 -","- C64 H32 N8 O8 S6 Zn2 -","- C256 H128 N32 O32 S24 Zn8 -","4","1","","Hua, Carol; Doheny, Patrick W.; Ding, Bowen; Chan, Bun; Yu, Michelle; Kepert, Cameron J.; D'Alessandro, Deanna M","Through-Space Intervalence Charge Transfer as a Mechanism for Charge Delocalization in Metal-Organic Frameworks.","Journal of the American Chemical Society","2018","140","21","6622","6630","10.1021/jacs.8b02638","","","1.54184","CuKα","","0.0624","0.0597","","","0.1624","0.1648","","","","","","1.037","","","","has coordinates,has disorder","242264","2020-10-21","18:00:00",""
"4309287","14.545","0.003","8.514","0.005","8.5619","0.0014","90","","90","","90","","1060.3","0.7","140","2","153","2","","","","","","","","5","P c c 2","P 2 -2c","27","","","","- C14 H22 N4 O12 Sr -","- C14 H22 N4 O12 Sr -","- C28 H44 N8 O24 Sr2 -","2","0.5","","Zhaofu Fei; Tilmann J. Geldbach; Dongbin Zhao; Rosario Scopelliti; Paul J. Dyson","A Nearly Planar Water Sheet Sandwiched between Strontium-Imidazolium Carboxylate Coordination Polymers","Inorganic Chemistry","2005","44","","5200","5202","10.1021/ic0504238","","","0.71073","MoKα","","0.0365","0.0327","","","0.0792","0.0809","","","","","","1.018","","","","has coordinates","179130","2020-10-21","18:00:00",""
"4510184","7.622","0.002","30.003","0.006","5.884","0.001","90","","90","","90","","1345.6","0.5","173","2","173","2","","","","","","","","4","P c c 2","P 2 -2c","27","03157","","","- C12 H6 Br2 S3 -","- C12 H6 Br2 S3 -","- C48 H24 Br8 S12 -","4","1","","Pham, Phuong-Truc T.; Bader, Mamoun M.","Inter- and Intramolecular Interactions in Some Bromo- and Tricyanovinyl-Substituted Thiophenes and Ethylenedioxythiophenes","Crystal Growth & Design","2014","14","3","916","","10.1021/cg401513n","","","0.71073","MoKα","","0.0583","0.0527","","","0.1144","0.1169","","","","","","1.029","","","","has coordinates","179648","2020-10-21","18:00:00",""
"4513065","15.21594","0.0004","9.06114","0.00031","7.75331","0.00024","90","","90","","90","","1068.98","0.06","298","","298","","","","","","","","","4","P c c 2","P 2 -2c","27","","catena-1,4-bis-4'-(3',5'-dimethyl-pyrazolato)biphenyl-cd(ii)","","- C22 H20 Cd N4 -","- C22 H20 Cd N4 O2 -","- C44 H40 Cd2 N8 O4 -","2","0.5","","Timokhin, Ivan; Pettinari, Claudio; Marchetti, Fabio; Pettinari, Riccardo; Condello, Francesca; Galli, Simona; Alegria, Elisabete C. B. A.; Martins, Luísa M. D. R. S.; Pombeiro, Armando J. L.","Novel Coordination Polymers with (Pyrazolato)-Based Tectons: Catalytic Activity in the Peroxidative Oxidation of Alcohols and Cyclohexane","Crystal Growth & Design","2015","15","5","2303","","10.1021/acs.cgd.5b00083","powder diffraction","","","CuKα","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"4516367","18.396","0.004","15.81","0.004","17.018","0.004","90","","90","","90","","4950","2","296","2","296","2","","","","","","","","6","P c c 2","P 2 -2c","27","","","","- C96 H58 Co4 N16 O17 S4 -","- C96 H58 Co4 N16 O17 S4 -","- C192 H116 Co8 N32 O34 S8 -","2","0.5","","Ju, Zemin; Yan, Wei; Gao, Xiangjing; Shi, Zhenzhen; Wang, Ting; Zheng, Hegen","Syntheses, Characterization, and Luminescence Properties of Four Metal‒Organic Frameworks Based on a Linear-Shaped Rigid Pyridine Ligand","Crystal Growth & Design","2016","16","5","2496","","10.1021/acs.cgd.5b00681","","","0.71073","MoKα","","0.0548","0.0482","","","0.1457","0.152","","","","","","1.075","","","","has coordinates","231270","2020-10-21","18:00:00",""
"4518225","17.9642","0.0007","18.9843","0.0007","17.5158","0.0007","90","","90","","90","","5973.5","0.4","120","2","120","2","","","","","","","","6","P c c 2","P 2 -2c","27","","","","- C51 H35 N5 O9 S8 Zn2 -","- C51 H35 N5 O9 S8 Zn2 -","- C204 H140 N20 O36 S32 Zn8 -","4","1","","Weng, Yi-Gang; Yin, Wen-Yu; Jiang, Miao; Hou, Jin-Le; Shao, Jie; Zhu, Qin-Yu; Dai, Jie","Tetrathiafulvalene-Based Metal-Organic Framework as a High-Performance Anode for Lithium-Ion Batteries.","ACS applied materials & interfaces","2020","","","","","10.1021/acsami.0c14510","","","0.71073","MoKα","","0.0947","0.0637","","","0.1667","0.192","","","","","","1.099","","","","has coordinates","259090","2020-11-11","22:14:17",""
"6000525","13.794","","23.9","","8.4168","","90","","90","","90","","2774.82","","","","","","","","","","","","","3","P c c 2","","","","","","- Al O4 P -","","","","","","Mora, A. J.; Fitch, A. N.; Cole, M.; Goyal, R.; Jones, R. H.; Jobic, H.; Carr, S. W.","The structure of the calcined aluminophosphate AlPO(4)-5 determined by high-resolution X-ray and neutron powder diffraction","Journal of Materials Chemistry","1996","6","","1831","1835","10.1039/jm9960601831","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"7126420","26.6806","0.0001","15.682","0.0001","11.6312","0.0001","90","","90","","90","","4866.55","0.06","100","0.1","100","0.1","","","","","","","","5","P c c 2","P 2 -2c","27","","","","- C41 H59 Cl7 N6 Pd2 -","- C41 H59 Cl7 N6 Pd2 -","- C164 H236 Cl28 N24 Pd8 -","4","1","","Guillet, Sébastien G; Voloshkin, Vladislav A.; Saab, Marina; Beliš, Marek; Van Hecke, Kristof; Nahra, Fady; Nolan, Steven P.","Understanding existing and designing novel synthetic routes to Pd-PEPPSI-NHC and Pd-PEPPSI-PR<sub>3</sub> pre-catalysts.","Chemical communications (Cambridge, England)","2020","56","44","5953","5956","10.1039/d0cc02262d","","x-ray","1.54184","CuKα","","0.0231","0.0216","","","0.0536","0.0544","","","","","","1.027","","","","has coordinates","252683","2020-10-21","18:00:00",""
"7220930","13.9914","0.0002","20.2561","0.0004","23.3703","0.0005","90","","90","","90","","6623.4","0.2","293","2","293","2","","","","","","","","5","P c c 2","P 2 -2c","27","","","","- C60 H40 N12 O12 Zn3 -","- C60 H43 N12 O12 Zn3 -","- C240 H172 N48 O48 Zn12 -","4","1","","Zhang, Xueqiong; Gao, Yanfei; Liu, Houting; Liu, Zhiliang","Fabrication of porous metal‒organic frameworks via a mixed-ligand strategy for highly selective and efficient dye adsorption in aqueous solution","CrystEngComm","2015","17","31","6037","","10.1039/C5CE00862J","","","1.54184","CuKα","","0.1478","0.0895","","","0.2142","0.2794","","","","","","0.948","","","","has coordinates","176428","2020-10-21","18:00:00",""