# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T13:04:08+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') AND volume = 1 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
"7213049","18.856","0.003","13.736","0.004","12.722","0.002","90","","90.156","0.01","90","","3295.1","1.2","293","2","293","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C26 H25 Cu3 Mo N6 O S4 -","- C26 H25 Cu3 Mo N6 O S4 -","- C104 H100 Cu12 Mo4 N24 O4 S16 -","4","1","","Hou, Hongwei; Ghee Ang, How; Gek Ang, Siau; Fan, Yaoting; Low, Michael K. M.; Ji, Wei; Wang Lee, Yiew","Synthesis, crystal structure and large third-order nonlinear optical properties of two novel nest-shaped clusters [MOS3Cu3(SCN)(Py)5] (M=Mo, W)","Physical Chemistry Chemical Physics","1999","1","13","3145","","10.1039/a901789e","","","0.71073","MoKα","","0.0554","0.0321","","","0.0713","0.0869","","","","","","0.839","","","","has coordinates","180461","2020-10-21","18:00:00",""
"7213065","12.812","0.002","9.449","0.001","8.199","0.001","111.55","0.01","74.84","0.01","111.21","0.01","851.1","0.2","298","","298","","","","","","","","","4","P -1","-P 1","2","","2,4-Cyclohexadiene-1-one-2,4-dinitro-6-[2-(1,3,3-trimethyl-2- indolinidene)ethylidene]","","- C19 H17 N3 O5 -","- C19 H17 N3 O5 -","- C38 H34 N6 O10 -","2","1","","Hobley, Jonathan; Malatesta, Vincenzo; Millini, Roberto; Montanari, Luciano; O Neil Parker, Jr, Wallace","Proton exchange and isomerisation reactions of photochromic and reverse photochromic spiro-pyrans and their merocyanine forms","Physical Chemistry Chemical Physics","1999","1","14","3259","","10.1039/a902379h","","","0.71069","MoKα","","","0.0518","","0.1088","","","","","1.887","","","1.231","","","","has coordinates","282086","2023-03-28","13:50:54",""
"7217109","10.468","0.007","13.484","0.003","5.7549","0.0011","90","","90","","90","","812.3","0.6","100","","100","","","","","","","","","3","P c c n","-P 2ab 2ac","56","N-aminopyrazole","1-aminopyrazole","","- C3 H5 N3 -","- C3 H5 N3 -","- C24 H40 N24 -","8","1","","Antonio Jime´nez, Jose´; María Claramunt, Rosa; Mó, Otilia; Yáñez, Manuel; Wehrmann, Frank; Buntkowsky, Gerd; Limbach, Hans-Heinrich; Goddard, Richard; Elguero, Jose´","The structure of N-aminopyrazole in the solid state and in solution: an experimental and computational study","Physical Chemistry Chemical Physics","1999","1","22","5113","","10.1039/a906187h","","","0.71069","MoKα","","0.0662","0.0575","","","0.1327","0.1438","","","","","","1.144","","","","has coordinates","180502","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",""
"7217111","8.0254","0.0011","7.4851","0.0014","17.7967","0.0033","90","","90.98","0.02","90","","1068.9","0.3","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","1,3-bis(dimethylamino)-2,4-dihydroxy-cyclobutendiylium dihydroxide, bis(inner salt), dihydrate","","- C8 H16 N2 O4 -","- C8 H16 N2 O4 -","- C32 H64 N8 O16 -","4","1","","Lunelli, Bruno; Soave, Raffaella; Destro, Riccardo","Structure and stability of bis(dimethylamino)squaraine and its hydrates: A study using XRD, IR spectroscopy, and thermodynamic measurements","Physical Chemistry Chemical Physics","1999","1","7","1469","","10.1039/a808403c","","","0.71073","MoKa","","0.0706","0.0359","","0.097","0.0879","","","","0.877","1.084","1.084","","","","","has coordinates","180502","2020-10-21","18:00:00",""
"7217112","21.6397","0.0033","8.3029","0.001","7.1004","0.0007","90","","90","","90","","1275.7","0.3","293","2","293","2","","","","","","","","4","P b c n","-P 2n 2ab","60","","1,3-bis(dimethylamino)-2,4-dihydroxy-cyclobutendiylium dihydroxide, bis(inner salt), tetrahydrate.","","- C4 H10 N O3 -","- C4 H10 N O3 -","- C32 H80 N8 O24 -","8","1","","Lunelli, Bruno; Soave, Raffaella; Destro, Riccardo","Structure and stability of bis(dimethylamino)squaraine and its hydrates: A study using XRD, IR spectroscopy, and thermodynamic measurements","Physical Chemistry Chemical Physics","1999","1","7","1469","","10.1039/a808403c","","","0.71073","MoKa","","0.046","0.0372","","0.1052","0.0971","","","","1.072","1.103","1.103","","","","","has coordinates","180502","2020-10-21","18:00:00",""
"7217113","12.8581","0.0002","12.8581","0.0002","13.2833","0.0003","90","","90","","90","","2196.14","0.07","293","2","293","2","","","","","","","","4","P 4/n :2","-P 4a","85","","","","- C50 H61 F O4 -","- C50 H61 F O4 -","- C100 H122 F2 O8 -","2","0.25","","Brouwer, Eric B.; Gougeon, Regis D. M.; Hirschinger, Je´rôme; Udachin, Kostantin A.; Harris, Robin K.; Ripmeester, John A.","Intermolecular distance measurements in supramolecular solids: 13C‒19F REDOR NMR spectroscopy of p-tert-butylcalix[4]arene‒fluorobenzene","Physical Chemistry Chemical Physics","1999","1","17","4043","","10.1039/a904189c","","","0.71073","MoKα","","0.0625","0.0477","","","0.1308","0.1464","","","","","","1.021","","","","has coordinates,has disorder","180502","2020-10-21","18:00:00",""
"7221305","13.89","","7.286","","5.172","","90","","90","","90","","523.42","","","","","","","","","","","","","5","P c a 21","P 2c -2ac","29","","Cl (C O) S N S O","","- C Cl N O2 S2 -","- C Cl N O2 S2 -","- C4 Cl4 N4 O8 S8 -","4","1","","Romano, R.M.; Della Vedova, C.O.; Boese, R.; Hildebrandt, P.","Structural and spectroscopic characterization of Cl C (O) S N S O. A theoretical and experimental study","Physical Chemistry Chemical Physics","1999","1","","2551","2557","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""