# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-07T15:52:20+02:00
# Query:
# SELECT data.*
# FROM
#  data 
# WHERE
#  (status is null or status != 'retracted') and
#  (sg LIKE 'P 4 c c' 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
"1534271","6.514","","6.514","","6.809","","90","","90","","90","","288.921","","","","","","","","","","","","","2","P 4 c c","P 4 -2c","103","","","","- Ta Te4 -","- Ta Te4 -","- Ta2 Te8 -","2","0.25","","Bjerkelund, E.; Kjekshus, A.","On the crystal structure of Ta Te4","Journal of the Less-Common Metals","1964","7","","231","234","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1539312","6.499","","6.499","","6.837","","90","","90","","90","","288.774","","","","","","","","","","","","","2","P 4 c c","P 4 -2c","103","","","","- Nb Te4 -","- Nb Te4 -","- Nb2 Te8 -","2","0.25","","Selte, K.; Kjekshus, A.","On the crystal structure of Nb Te4","Acta Chemica Scandinavica (1-27,1973-42,1988)","1964","18","","690","696","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1543638","22.2731","0.0011","22.2731","0.0011","7.127","0.0006","90","","90","","90","","3535.6","0.4","223","2","223","2","","","","","","","","3","P 4 c c","P 4 -2c","103","","","","- C22 H14 Cl2 -","- C22 H14 Cl2 -","- C176 H112 Cl16 -","8","1","","Lehnherr, Dan; Chen, Chen; Pedramrazi, Zahra; DeBlase, Catherine R.; Alzola, Joaquin M.; Keresztes, Ivan; Lobkovsky, Emil B.; Crommie, Michael F.; Dichtel, William R.","Sequence-defined oligo(ortho-arylene) foldamers derived from the benzannulation of ortho(arylene ethynylene)s","Chem. Sci.","2016","7","10","6357","","10.1039/C6SC02520J","","","0.71073","MoKα","","0.0718","0.0454","","","0.111","0.1247","","","","","","0.997","","","","has coordinates","187027","2020-10-21","18:00:00",""
"1544780","13.0201","0.0018","13.0201","0.0018","13.1802","0.0019","90","","90","","90","","2234.3","0.5","173","2","173","2","","","","","","","","5","P 4 c c","P 4 -2c","103","","","","- C16 H32.72 N4 O12.36 Zr -","- C16 H28.52 N4 O12.36 Zr -","- C64 H114.08 N16 O49.44 Zr4 -","4","0.5","","Pandya, Darpan N.; Bhatt, Nikunj; Yuan, Hong; Day, Cynthia S.; Ehrmann, Brandie M.; Wright, Marcus; Bierbach, Ulrich; Wadas, Thaddeus J.","Zirconium tetraazamacrocycle complexes display extraordinary stability and provide a new strategy for zirconium-89-based radiopharmaceutical development.","Chemical science","2017","8","3","2309","2314","10.1039/c6sc04128k","","","0.71073","MoKα","","0.05","0.0432","","","0.1061","0.1119","","","","","","1.067","","","","has coordinates,has disorder","196359","2020-10-21","18:00:00",""
"2101589","11.22","0.06","11.22","0.06","7.86","0.04","90","","90","","90","","989","9","","","","","","","","","","","","3","P 4 c c","P 4 -2c","","","","","- O6 Se2 V -","- O48 Se16 V8 -","- O48 Se16 V8 -","","","AN0527","Abrahams, S. C.","New ferroelectric inorganic materials predicted in point group 4<i>mm</i>","Acta Crystallographica Section B","1996","52","5","790","805","10.1107/S0108768196004594","","","0.71069","MoKα","","","","","","","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"7010625","18.128","0.002","18.128","0.002","29.457","0.005","90","","90","","90","","9680","2","236","2","236","2","","","","","","","","7","P 4 c c","P 4 -2c","103","","","","- C96.5 H126.5 B Cl1.5 N6 Na O8 -","- C96.5 H126.5 B Cl1.5 N6 Na O8 -","- C386 H506 B4 Cl6 N24 Na4 O32 -","4","0.5","","Arvin Moser; Glenn P. A. Yap; Christian Detellier","Concurrent insertion of cationic guest and solvent molecules in molecular receptors. Co-complexation of the sodium cation and acetonitrile by a calix[4]arene tetra-acetamide","J. Chem. Soc., Dalton Trans.","2002","","3","428","434","10.1039/b101322j","","","0.71073","MoKα","","0.1062","0.0759","","","0.1901","0.2055","","","","","","1.061","","","","has coordinates","176453","2020-10-21","18:00:00",""
"7010958","13.493","0.001","13.493","0.001","36.699","0.004","90","","90","","90","","6681.5","1","150","2","150","2","","","","","","","synthesis as described","4","P 4 c c","P 4 -2c","103","","","","- C52 H117 Al5 O14 -","- C52 H117 Al5 O14 -","- C208 H468 Al20 O56 -","4","0.5","","Isaac Abrahams; Donald C. Bradley; Halina Chudzynska; Majid Motevalli; Robin A. Sinclair","New polynuclear aluminium oxoalkoxides. Crystal structures of [Al5(μ5-O)(μ-OBui)8(OBui)5] and [Al8(μ4-O)2(μ-OH)2(μ-OBui)10(OBui)8]","J. Chem. Soc., Dalton Trans.","2002","","2","259","266","10.1039/b105876m","","x-ray","0.71069","MoKα","","0.0734","0.0565","","","0.1265","0.1335","","","","","","0.903","","","","has coordinates,has disorder","213973","2020-10-21","18:00:00",""
"7037200","17.1253","0.0003","17.1253","0.0003","22.116","0.001","90","","90","","90","","6486.1","0.3","100","2","100","2","","","","","","","","7","P 4 c c","P 4 -2c","103","","","","- C15.6 H30.4 F6 Ge N4.8 O6 S2 -","- C15.6 H30.4 F6 Ge N4.8 O6 S2 -","- C156 H304 F60 Ge10 N48 O60 S20 -","10","1.25","","Everett, Matthew; Jolleys, Andrew; Levason, William; Light, Mark E.; Pugh, David; Reid, Gillian","Cationic aza-macrocyclic complexes of germanium(ii) and silicon(iv).","Dalton transactions (Cambridge, England : 2003)","2015","44","48","20898","20905","10.1039/c5dt03941j","","x-ray","0.71073","MoKα","","0.0708","0.0538","","","0.1312","0.1418","","","","","","1.03","","","","has coordinates,has disorder","176429","2020-10-21","18:00:00",""
"7124812","23.7918","0.0002","23.7918","0.0002","37.5449","0.0006","90","","90","","90","","21252.3","0.4","180","2","180","2","","","","","","","","7","P 4 c c","P 4 -2c","103","","","","- C96 H209 N16 Na17 O8 P16 S17 -","- C96 H209 N16 Na17 O8 P16 S17 -","- C384 H836 N64 Na68 O32 P64 S68 -","4","0.5","","Benson, Callum G. M.; Plajer, Alex J.; García-Rodríguez, Raúl; Bond, Andrew D.; Singh, Sanjay; Gade, Lutz H.; Wright, Dominic S.","A versatile hard-soft N/S-ligand for metal coordination and cluster formation.","Chemical communications (Cambridge, England)","2016","52","62","9683","9686","10.1039/c6cc04805f","","","0.71073","MoKα","","0.1068","0.0725","","","0.1916","0.2156","","","","","","1.027","","","","has coordinates","234252","2020-10-21","18:00:00",""
"7215463","21.102","0.003","21.102","0.002","15.611","0.0014","90","","90","","90","","6951.5","1.3","293","2","293","2","","","","","","","","7","P 4 c c","P 4 -2c","103","","","","- C108 H92 Cd Cl2 N28 O12 S32 -","- C108 H92 Cd Cl2 N28 O12 S32 -","- C216 H184 Cd2 Cl4 N56 O24 S64 -","2","0.25","","Biet, Thomas; Avarvari, Narcis","Electroactive tetrathiafulvalene based pyridine-mono and -bis(1,2,3-triazoles) click ligands: synthesis, crystal structures and coordination chemistry","CrystEngComm","2014","16","29","6612","","10.1039/c4ce00736k","","","0.71073","MoKα","","0.0962","0.0497","","","0.086","0.103","","","","","","1.117","","","","has coordinates","180485","2020-10-21","18:00:00",""
"7217110","21.791","0.002","21.791","0.002","26.958","0.003","90","","90","","90","","12801","2","293","2","293","2","","","","","","","","6","P 4 c c","P 4 -2c","103","","sodium p-tert-butyl[25,26,27-28-tetrakis(2-pyridylmethyl)oxy] calix(4)arene monoacetonitrile perchlorate","","- C70 H79 Cl N5 Na O8 -","- C70 H40 Cl N5 Na O8 -","- C560 H320 Cl8 N40 Na8 O64 -","8","1","","Danil de Namor, Angela F.; Castellano, Eduardo E.; Pulcha Salazar, Lupe E.; Piro, Oscar E.; Jafou, Olga","Thermodynamics of cation (alkali-metal) complexation by 5,11,17,23-tetra-tert-butyl[25,26,27,28-tetrakis(2-pyridylmethyl)oxy]- calix(4)arene and the crystal structure‒superstructure of its 1:1 complex with sodium and acetonitrile","Physical Chemistry Chemical Physics","1999","1","2","285","","10.1039/a806902f","","","1.54184","CuKα","","0.137","0.1029","","0.3382","0.294","","","","1.067","1.214","1.214","","","","","has coordinates","180502","2020-10-21","18:00:00",""
"7218344","27.4518","0.0011","27.4518","0.0011","18.2099","0.0008","90","","90","","90","","13723","1","100","2","100","2","","","","","","","","4","P 4 c c","P 4 -2c","103","","5,10,15,20-tetra(4-hydroxyphenyl)-21,23H-porphyrin nitrobenzene hexasolvate","","- C80 H60 N10 O16 -","- C80 H60 N10 O16 -","- C640 H480 N80 O128 -","8","1","","Seidel, Rüdiger W.; Goddard, Richard; Oppel, Iris M.","Isomorphous free-base, Ni(ii)- and Cu(ii)-5,10,15,20-tetra(4-hydroxyphenyl)porphyrin nitrobenzene hexasolvates with tetragonal 3D hydrogen-bonded network structures","CrystEngComm","2014","16","45","10505","","10.1039/C4CE01881H","","","1.54178","CuKα","","0.0845","0.0776","","","0.2015","0.2099","","","","","","1.036","","","","has coordinates,has disorder","180514","2020-10-21","18:00:00",""
"7218345","27.3385","0.0007","27.3385","0.0007","18.3255","0.0008","90","","90","","90","","13696.4","0.8","108","2","108","2","","","","","","","","5","P 4 c c","P 4 -2c","103","","5,10,15,20-tetra(4-hydroxyphenyl)porphyrinatonickel(II) nitrobenzene hexasolvate","","- C80 H58 N10 Ni O16 -","- C80 H58 N10 Ni O16 -","- C640 H464 N80 Ni8 O128 -","8","1","","Seidel, Rüdiger W.; Goddard, Richard; Oppel, Iris M.","Isomorphous free-base, Ni(ii)- and Cu(ii)-5,10,15,20-tetra(4-hydroxyphenyl)porphyrin nitrobenzene hexasolvates with tetragonal 3D hydrogen-bonded network structures","CrystEngComm","2014","16","45","10505","","10.1039/C4CE01881H","","","0.71073","MoKα","","0.1655","0.0781","","","0.1737","0.218","","","","","","1.02","","","","has coordinates,has disorder","180514","2020-10-21","18:00:00",""
"7218346","27.3921","0.0007","27.3921","0.0007","18.3185","0.0009","90","","90","","90","","13744.9","0.8","108","2","108","2","","","","","","","","5","P 4 c c","P 4 -2c","103","","5,10,15,20-tetra(4-hydroxyphenyl)porphyrinatocopper(II) nitrobenzene hexasolvate","","- C80 H58 Cu N10 O16 -","- C80 H58 Cu N10 O16 -","- C640 H464 Cu8 N80 O128 -","8","1","","Seidel, Rüdiger W.; Goddard, Richard; Oppel, Iris M.","Isomorphous free-base, Ni(ii)- and Cu(ii)-5,10,15,20-tetra(4-hydroxyphenyl)porphyrin nitrobenzene hexasolvates with tetragonal 3D hydrogen-bonded network structures","CrystEngComm","2014","16","45","10505","","10.1039/C4CE01881H","","","0.71073","MoKα","","0.1366","0.0769","","","0.1768","0.2131","","","","","","1.024","","","","has coordinates,has disorder","180514","2020-10-21","18:00:00",""
"7226672","12.5231","0.001","12.5231","0.001","24.8781","0.0004","90","","90","","90","","3901.6","0.4","100","2","100","2","","","","","","","","7","P 4 c c","P 4 -2c","103","","","","- C12 H46 Eu K5 N4 O23 P4 -","- C12 H24 Eu K5 N4 O23 P4 -","- C48 H96 Eu4 K20 N16 O92 P16 -","4","0.5","","Janicki, Rafał; Kędziorski, Andrzej; Mondry, Anna","The first example of ab initio calculations of f-f transitions for the case of [Eu(DOTP)](5-) complex-experiment versus theory.","Physical chemistry chemical physics : PCCP","2016","18","40","27808","27817","10.1039/c6cp05284c","","","0.71073","MoKα","","0.0532","0.0447","","","0.134","0.1399","","","","","","1.19","","","","has coordinates","188319","2020-10-21","18:00:00",""
"8104236","6.551","","6.551","","6.847","","90","","90","","90","","293.843","","","","","","","","","","","","","2","P 4 c c","P 4 -2c","103","","","","- Nb Te4 -","- Nb Te4 -","- Nb2 Te8 -","2","0.25","","Boehm, H.","The high temperature modification of niobium tetratelluride Nb Te4","Zeitschrift fuer Kristallographie (149,1979-)","1987","180","","113","122","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""