# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-28T06:57:26+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 'Journal of Molecular Structure') 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
"1100985","13.984","0.001","12.722","0.002","8.024","0.002","90","","90","","90","","1427.5","0.4","299.2","","299.2","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C20 H12.4 O2 -","- C20 H8 O2 -","- C80 H32 O8 -","4","0.5","","Yamamura, Kimiaki; Kawashima Taiga; Eda, Kazuo; Tajima, Fukue; Hashimoto, Masao","Solid solution of triptycenequinone and triptycenehydroquinone as a non-stoichiometric quinhydrone. Bathochromic changes in color caused by local intermolecular interaction between p-benzoquinone and hydroquinone moieties","Journal of Molecular Structure","2005","737","1","1","6","10.1016/j.molstruc.2004.10.002","","","0.71073","MoKα","","0.1592","0.0882","","","0.2639","0.2835","","","","","","1.075","","","","has coordinates","277831","2022-09-14","14:31:32",""
"1100989","8.315","0.007","7.046","0.006","9.099","0.008","90","","107.483","0.017","90","","508.4","0.8","297","2","297","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-ethylurea","","","- C3 H8 N2 O -","- C3 H8 N2 O -","- C12 H32 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1562","0.0856","","","0.204","0.2321","","","","","","0.942","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1100991","13.092","0.003","7.247","0.0018","9.288","0.002","90","","103.348","0.004","90","","857.4","0.4","297","2","297","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","1,4-diureidoalkane","","","- C6 H14 N4 O2 -","- C6 H14 N4 O2 -","- C24 H56 N16 O8 -","4","0.5","","Eda, Kazuo; Okazaki, Tadashi; Yamamura, Kimiaki; Hashimoto, Masao","Three-dimensional supramolecular assembly having infinite two-dimensional interlocking networks built up only from simple and non-rigid organic molecules via hydrogen bonds. Crystal structures of α,ω-diureidoalkanes H~2~N(CO)NH‒(CH~2~)n‒NH(CO)NH~2~ with n=4 and 5","Journal of Molecular Structure","2005","752","1-3","93","97","10.1016/j.molstruc.2005.05.042","","","0.71073","MoKα","","0.062","0.0448","","","0.1072","0.1168","","","","","","1.136","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1100992","4.6629","0.0015","5.7364","0.0019","25.863","0.008","90","","94.627","0.005","90","","689.5","0.4","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-butylurea","","","- C5 H12 N2 O -","- C5 H12 N2 O -","- C20 H48 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.0652","0.0489","","","0.132","0.1412","","","","","","0.988","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1100994","8.2002","0.0014","13.084","0.002","9.2354","0.0015","90","","90","","90","","990.8","0.3","298","2","298","2","","","","","","","","4","P c c n","-P 2ab 2ac","56","1,5-diureidoalkane","","","- C7 H16 N4 O2 -","- C7 H16 N4 O2 -","- C28 H64 N16 O8 -","4","0.5","","Eda, Kazuo; Okazaki, Tadashi; Yamamura, Kimiaki; Hashimoto, Masao","Three-dimensional supramolecular assembly having infinite two-dimensional interlocking networks built up only from simple and non-rigid organic molecules via hydrogen bonds. Crystal structures of α,ω-diureidoalkanes H~2~N(CO)NH–(CH~2~)n–NH(CO)NH~2~ with n=4 and 5","Journal of Molecular Structure","2005","752","1-3","93","97","10.1016/j.molstruc.2005.05.042","","","0.71073","MoKα","","0.0524","0.0393","","","0.1057","0.1163","","","","","","1.049","","","","has coordinates","277831","2022-09-14","14:31:32",""
"1100995","13.026","0.003","7.2083","0.0016","9.277","0.002","90","","110.861","0.003","90","","813.9","0.3","299","2","299","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-pentylurea","","","- C6 H14 N2 O -","- C6 H14 N2 O -","- C24 H56 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1071","0.049","","","0.1089","0.1241","","","","","","0.829","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1100996","12.976","0.003","7.4298","0.0016","9.287","0.002","90","","92.73","0.004","90","","894.4","0.3","297","2","297","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-hexylurea","","","- C7 H16 N2 O -","- C7 H16 N2 O -","- C28 H64 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.089","0.0529","","","0.1273","0.1424","","","","","","0.897","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1100998","14.407","0.004","7.529","0.0018","9.318","0.002","90","","102.426","0.004","90","","987.1","0.4","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-heptylurea","","","- C8 H18 N2 O -","- C8 H18 N2 O -","- C32 H72 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1446","0.0786","","","0.1945","0.2253","","","","","","0.897","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101000","16.407","0.018","7.558","0.009","9.321","0.011","90","","93.17","0.03","90","","1154","2","360","2","360","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-octylurea","","","- C9 H20 N2 O -","- C9 H15 N2 O -","- C36 H60 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.2218","0.1206","","","0.2751","0.3131","","","","","","0.781","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101001","32.02","0.006","7.4123","0.0014","9.3147","0.0017","90","","97.939","0.004","90","","2189.6","0.7","299","2","299","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","n-octylurea","","","- C9 H20 N2 O -","- C9 H20 N2 O -","- C72 H160 N16 O8 -","8","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.093","0.0607","","","0.1587","0.1725","","","","","","0.955","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101002","17.774","0.004","7.4623","0.0016","9.264","0.002","90","","103.726","0.004","90","","1193.7","0.5","297","2","297","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-nonylurea","","","- C10 H22 N2 O -","- C10 H22 N2 O -","- C40 H88 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1056","0.0566","","","0.1357","0.1549","","","","","","0.856","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101004","18.336","0.004","7.5383","0.0015","9.2943","0.0019","90","","94.584","0.004","90","","1280.5","0.4","296","2","296","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-decylurea","","","- C11 H24 N2 O -","- C11 H24 N2 O -","- C44 H96 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.131","0.0474","","","0.0968","0.1126","","","","","","0.786","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101005","18.007","0.004","7.5233","0.0015","9.2731","0.0018","90","","96.371","0.004","90","","1248.5","0.4","233","2","233","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-decylurea","","","- C11 H24 N2 O -","- C11 H24 N2 O -","- C44 H96 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1258","0.0517","","","0.1201","0.1425","","","","","","0.754","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101007","19.617","0.003","7.5941","0.0013","9.3394","0.0016","90","","97.54","0.003","90","","1379.3","0.4","273","2","273","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-undecylurea","","","- C12 H26 N2 O -","- C12 H26 N2 O -","- C48 H104 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.0838","0.06","","","0.164","0.1767","","","","","","1.021","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101008","42.43","0.01","7.5982","0.0018","9.295","0.002","90","","95.624","0.004","90","","2982.3","1.2","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","n-dodecylurea","","","- C13 H28 N2 O -","- C13 H28 N2 O -","- C104 H224 N16 O8 -","8","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1497","0.0563","","","0.1178","0.1392","","","","","","0.905","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101009","21.1","0.009","7.364","0.003","9.2","0.004","90","","95.085","0.008","90","","1423.8","1","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-dodecylurea","","","- C13 H28 N2 O -","- C13 H28 N2 O -","- C52 H112 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1762","0.0793","","","0.1874","0.2223","","","","","","0.845","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101010","23.124","0.008","7.542","0.002","9.299","0.003","90","","99.751","0.007","90","","1598.3","0.9","314","2","314","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-tridecylurea","","","- C14 H30 N2 O -","- C14 H30 N2 O -","- C56 H120 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.2381","0.069","","","0.1585","0.2057","","","","","","0.687","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101011","22.936","0.005","7.4127","0.0016","9.314","0.002","90","","99.29","0.004","90","","1562.8","0.6","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-tridecylurea","","","- C14 H30 N2 O -","- C14 H30 N2 O -","- C56 H120 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1381","0.0729","","","0.1601","0.1827","","","","","","0.883","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101012","21.986","0.01","7.405","0.003","9.313","0.004","90","","93.909","0.008","90","","1512.7","1.1","200","2","200","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-tridecylurea","","","- C14 H30 N2 O -","- C14 H30 N2 O -","- C56 H120 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1411","0.0801","","","0.2073","0.2288","","","","","","0.937","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101013","23.601","0.007","7.639","0.002","9.326","0.003","90","","94.882","0.006","90","","1675.4","0.9","303","2","303","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-tetradecylurea","","","- C15 H32 N2 O -","- C15 H32 N2 O -","- C60 H128 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1789","0.0583","","","0.1353","0.166","","","","","","0.831","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101014","23.257","0.006","7.4723","0.0019","9.269","0.002","90","","90.332","0.005","90","","1610.8","0.7","153","2","153","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","n-tetradecylurea","","","- C15 H32 N2 O -","- C15 H32 N2 O -","- C60 H128 N8 O4 -","4","1","","Hashimoto, Masao; Tajima, Fukue; Eda, Kazuo; Yamamura, Kimiaki; Okazaki, Tadashi","Exploration of plastic-like phases in alkylurea systems. A thermal and X-ray study","Journal of Molecular Structure","2005","734","1-3","23","33","10.1016/j.molstruc.2004.08.008","","","0.71073","MoKα","","0.1301","0.0602","","","0.1349","0.1587","","","","","","0.882","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101055","27.864","0.003","27.864","0.003","12.983","0.0017","90","","90","","120","","8729.7","1.6","293","2","293","2","","","","","","","","3","P 63","P 6c","173","triptycenehydroquinone (TPHQ)","","","- C20 H14 O2 -","- C20 H14 O2 -","- C480 H336 O48 -","24","4","","Yamamura, Kimiaki; Kawashima Taiga; Eda, Kazuo; Tajima, Fukue; Hashimoto, Masao","Solid solution of triptycenequinone and triptycenehydroquinone as a non-stoichiometric quinhydrone. Bathochromic changes in color caused by local intermolecular interaction between p-benzoquinone and hydroquinone moieties","Journal of Molecular Structure","2005","737","1","1","6","10.1016/j.molstruc.2004.10.002","","","0.71073","MoKα","","0.2565","0.1194","","","0.2649","0.3423","","","","","","1.057","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1101090","28.836","0.003","3.6902","0.0002","12.116","0.001","90","","109.763","0.003","90","","1213.3","0.5","253","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- C5 H5 N4 O1.5 -","- C5 H5 N4 O1.25 -","- C40 H40 N32 O10 -","8","1","","Mohammad Abul Haj; Juan M. Salas; Miguel Quirós; José Molina; René Faure","5-Oxo and 7-oxo derivatives of [1,2,4]triazolo-[1,5-a]pyrimidine: characterization and theoretical study","Journal of Molecular Structure","2000","519","","165","172","10.1016/S0022-2860(99)00303-8","","","","","","","0.036","","","0.037","","","","","","","","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1101126","10.679","0.002","5.814","0.001","13.794","0.003","90","","97.31","0.03","90","","849.5","0.4","293","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H9 N5 O3 -","- C6 H9 N5 O3 -","- C24 H36 N20 O12 -","4","1","","M. Purificación Sánchez; M. Angustias Romero; Juan M. Salas; Diego J. Cárdenas; José Molina; Miguel Quirós","Molecular orbital study of 8-azaxanthine derivatives and crystal structure of 1,3-dimethyl-8-azaxanthine monohydrate","Journal of Molecular Structure","1995","344","","257","264","10.1016/0022-2860(94)08436-L","","","","","","","0.081","","","0.035","","","","","","","","","","","has coordinates","278324","2022-10-03","14:41:52",""
"1500002","13.786","0.0007","9.4013","0.0005","17.6679","0.0009","90","","98.672","0.001","90","","2263.7","0.2","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C14 H22 Cd Cl4 N8 O2 -","- C14 H22 Cd Cl4 N8 O2 -","- C56 H88 Cd4 Cl16 N32 O8 -","4","0.5","","Carmen R. Maldonado; Miguel Quirós; Juan M. Salas","Chlorocadmate(II) salts of two 1,2,4-triazolo[1,5-a]pyrimidine derivatives","Journal of Molecular Structure","2008","882","","30","34","10.1016/j.molstruc.2007.09.004","","","0.71073","MoKα","","0.0236","0.0222","","","0.058","0.059","","","","","","1.061","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1500004","11.7543","0.0007","12.6823","0.0007","6.6836","0.0004","90","","96.71","0.001","90","","989.51","0.1","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H5 Cd Cl3 N4 -","- C5 H5 Cd Cl3 N4 -","- C20 H20 Cd4 Cl12 N16 -","4","1","","Carmen R. Maldonado; Miguel Quirós; Juan M. Salas","Chlorocadmate(II) salts of two 1,2,4-triazolo[1,5-a]pyrimidine derivatives","Journal of Molecular Structure","2008","882","","30","34","10.1016/j.molstruc.2007.09.004","","","0.71073","MoKα","","0.0229","0.0214","","","0.055","0.0559","","","","","","1.044","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1500005","27.4534","0.0016","13.1997","0.0008","14.468","0.0008","90","","90","","90","","5242.9","0.5","298","2","298","2","","","","","","","","5","P c c n","-P 2ab 2ac","56","","Hexaammine cobalt(III) hydrogenarseniate tetrahydrate","","- As3 Co2 H47 N12 O16 -","- As3 Co2 H47 N12 O16 -","- As24 Co16 H376 N96 O128 -","8","1","","Ritu Bala; Raj Pal Sharma; Rajni Sharma; Juan M. Salas; Miguel Quirós; William T.A. Harrison","Cationic cobaltammines as anion receptors: Synthesis, characterization an X-ray structure of bis-(hexaamminecobalt(III)) tris-(hydrogenarsenate) tetrahydrate","Journal of Molecular Structure","2007","828","","174","180","10.1016/j.molstruc.2006.05.047","","","0.71073","MoKα","","0.0335","0.0264","","","0.06","0.0622","","","","","","1.071","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1500006","21.9843","0.0018","8.7959","0.0007","23.0121","0.0018","90","","116.426","0.001","90","","3984.9","0.6","298","2","298","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C11 H21.5 Cl Co N11 O5.25 -","- C11 H21.5 Cl Co N11 O5.25 -","- C88 H172 Cl8 Co8 N88 O42 -","8","1","","Rajni Sharma; Raj Pal Sharma; Paloth Venugopalan; Miguel Quirós; Juan M. Salas; J. Yu; Y. Du","Capture of aromatic carboxylate anion through second sphere coordination: Topological complementarity of [cis-Co(en)~2~(N~3~)~2~]^+^ and C~7~H~3~ClNO~4~^-^ ions","Journal of Molecular Structure","2008","885","","7","14","10.1016/j.molstruc.2007.10.010","","","0.71073","MoKα","","0.0433","0.0369","","","0.0923","0.0954","","","","","","1.061","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1500007","18.6201","0.001","12.0872","0.0006","24.0877","0.0012","90","","90","","90","","5421.3","0.5","298","2","298","2","","","","","","","","7","P b c a","-P 2ac 2ab","61","","","","- C8 H32 Br4 Cd Cl4 Co2 N8 -","- C8 H32 Br4 Cd Cl4 Co2 N8 -","- C64 H256 Br32 Cd8 Cl32 Co16 N64 -","8","1","","Raj Pal Sharma; Rajni Sharma; Ritu Bala; Juan M. Salas; Miguel Quirós","Second sphere coordination complexes via hydrogen bonding: Synthesis, spectroscopic characterisation of [trans-Co(en)~2~Cl~2~]CdX~4~ (X = Br or I) and single crystal X-ray structure determination of [trans-Co(en)~2~Cl~2~]CdBr~4~","Journal of Molecular Structure","2006","794","","341","347","10.1016/j.molstruc.2006.02.053","","","0.71073","MoKα","","0.0973","0.0727","","","0.2214","0.2409","","","","","","1.055","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1500009","10.2635","0.0018","9.048","0.0015","9.752","0.002","90","","104.493","0.012","90","","876.8","0.3","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C8 H26 Co N7 O8 -","- C8 H26 Co N7 O8 -","- C16 H52 Co2 N14 O16 -","2","0.5","","Raj Pal Sharma; Bal Krishan Vermani; Rajni Sharma; Ritu Bala; Dip Singh Gill; Juan M. Salas; Miguel Quirós","Synthesis, spectroscopic characterization and X-ray structure determinations and packing of tetralkylammonium trans-diamminetetranitrocobaltate(III) complex salts where alkyl = methyl or ehtyl","Journal of Molecular Structure","2006","784","","222","227","10.1016/j.molstruc.2005.09.008","","","0.71073","MoKα","","0.0512","0.0408","","","0.1096","0.1184","","","","","","1.05","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1500010","6.1926","0.0007","18.248","0.003","6.2335","0.0006","90","","90.078","0.007","90","","704.41","0.16","293","2","293","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C4 H18 Co N7 O8 -","- C4 H18 Co N7 O8 -","- C8 H36 Co2 N14 O16 -","2","0.5","","Raj Pal Sharma; Bal Krishan Vermani; Rajni Sharma; Ritu Bala; Dip Singh Gill; Juan M. Salas; Miguel Quirós","Synthesis, spectroscopic characterization and X-ray structure determinations and packing of tetralkylammonium trans-diamminetetranitrocobaltate(III) complex salts where alkyl = methyl or ehtyl","Journal of Molecular Structure","2006","784","","222","227","10.1016/j.molstruc.2005.09.008","","","0.71073","MoKα","","0.0999","0.0868","","","0.2891","0.2981","","","","","","1.236","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511772","5.1295","0.0004","9.6009","0.0007","10.332","0.002","103.73","0.01","99.14","0.01","97.67","0.01","480.18","0.11","298","2","298","","","","","","","","","5","P -1","-P 1","2","","bis((μ~2~-5,7-Dimethyl(1,2,4)triazolo(1,5-a)pyrimidine)-silver(i)) dinitrate","","- C14 H16 Ag2 N10 O6 -","- C14 H16 Ag2 N10 O6 -","- C14 H16 Ag2 N10 O6 -","1","0.5","","M. Angustias Romero; Juan M. Salas; Miguel Quirós; M. Purificación Sánchez; José Molina; Jaouad El Bahraoui; René Faure","Structural and ab initio Studies of Ag-Ag Bonding in the Silver(I) Dimer Bis-μ-(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidine)dinitrato Disilver(I)","Journal of Molecular Structure","1995","354","","189","195","10.1016/0022-2860(95)08891-X","","","0.71073","MoKα","","","0.029","","","","0.032","","","","","","0.53","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1511775","7.239","0.001","15.209","0.003","7.56","0.001","90","","98.89","0.01","90","","822.3","0.2","","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","catena((μ~3~-4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidinato) -(μ~2~-aqua)-sodium monohydrate)","","- C5 H7 N4 Na O4 -","- C5 N4 Na O4 -","- C20 N16 Na4 O16 -","4","1","","Sonia Orihuela; M. Purificación Sánchez; Miguel Quirós; José Molina; René Faure","4,5,6,7-Tetrahydro-5,7-dioxo-[1,2,4]triazolo-[1,5-a]pyrimidine: Characterisation and Theoretical Study","Journal of Molecular Structure","1997","415","","285","292","10.1016/S0022-2860(97)00097-5","","","1.54178","CuKα","","","0.051","","","","0.066","","","","","","1.2","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1512984","7.375","0.003","8.391","0.003","9.373","0.003","93.882","0.006","107.122","0.005","103.957","0.006","531.9","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C22 H26 N4 O4 -","- C22 H26 N4 O4 -","- C22 H26 N4 O4 -","1","0.5","","Amal Cherian Kathalikkattil; Subin Damodaran; Kamal Kumar Bisht; Eringathodi Suresh","Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid⋯imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons","Journal of Molecular Structure","2011","985","2--3","361","370","10.1016/j.molstruc.2010.11.022","","","0.71073","MoKα","","0.1193","0.0805","","","0.1852","0.2017","","","","","","1.146","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512985","16.026","0.004","7.019","0.002","16.492","0.005","90","","96.453","0.005","90","","1843.4","0.9","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C19 H21 N2 O7 -","- C19 H21 N2 O7 -","- C76 H84 N8 O28 -","4","1","","Amal Cherian Kathalikkattil; Subin Damodaran; Kamal Kumar Bisht; Eringathodi Suresh","Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid⋯imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons","Journal of Molecular Structure","2011","985","2--3","361","370","10.1016/j.molstruc.2010.11.022","","","0.71073","MoKα","","0.11","0.0808","","","0.1748","0.1898","","","","","","1.158","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512986","4.1521","0.0014","20.659","0.007","15.696","0.005","90","","95.218","0.007","90","","1340.8","0.8","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H26 N8 O10 -","- C24 H26 N8 O10 -","- C48 H52 N16 O20 -","2","0.5","","Amal Cherian Kathalikkattil; Subin Damodaran; Kamal Kumar Bisht; Eringathodi Suresh","Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid⋯imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons","Journal of Molecular Structure","2011","985","2--3","361","370","10.1016/j.molstruc.2010.11.022","","","0.71073","MoKα","","0.1198","0.0776","","","0.1415","0.1596","","","","","","1.124","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512987","7.4847","0.0012","11.6703","0.0018","12.2231","0.0019","112.355","0.002","100.143","0.003","97.136","0.003","950.3","0.3","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C19 H20 N6 O5 -","- C19 H20 N6 O5 -","- C38 H40 N12 O10 -","2","1","","Amal Cherian Kathalikkattil; Subin Damodaran; Kamal Kumar Bisht; Eringathodi Suresh","Hydrogen bonded binary molecular adducts derived from exobidentate N-donor ligand with dicarboxylic acids: Acid⋯imidazole hydrogen-bonding interactions in neutral and ionic heterosynthons","Journal of Molecular Structure","2011","985","2--3","361","370","10.1016/j.molstruc.2010.11.022","","","0.71073","MoKα","","0.0869","0.0692","","","0.149","0.1576","","","","","","1.199","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512990","8.1498","0.0008","8.569","0.0008","16.9722","0.0016","97.46","0.002","93.936","0.002","101.587","0.002","1145.79","0.19","110","2","110","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H22 Cl4 Co N2 O3 -","- C20 H22 Cl4 Co N2 O3 -","- C40 H44 Cl8 Co2 N4 O6 -","2","1","","Kamal Kumar Bisht; Amal Cherian Kathalikkattil; Suresh Eringathodi","Exploring supramolecular interactions between inorganic tetrachlorometallate and organic pyridinium dication: Synthesis, characterization and structural investigations","Journal of Molecular Structure","2012","1013","0","102","110","10.1016/j.molstruc.2012.01.023","","","0.71073","MoKα","","0.0735","0.0671","","","0.1609","0.1652","","","","","","1.099","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512991","8.1684","0.0011","8.6173","0.0012","17.17","0.002","97.796","0.002","93.831","0.002","102.295","0.002","1164.2","0.3","110","2","110","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H22 Cl4 N2 O3 Zn -","- C20 H22 Cl4 N2 O3 Zn -","- C40 H44 Cl8 N4 O6 Zn2 -","2","1","","Kamal Kumar Bisht; Amal Cherian Kathalikkattil; Suresh Eringathodi","Exploring supramolecular interactions between inorganic tetrachlorometallate and organic pyridinium dication: Synthesis, characterization and structural investigations","Journal of Molecular Structure","2012","1013","0","102","110","10.1016/j.molstruc.2012.01.023","","","0.71073","MoKα","","0.0844","0.0723","","","0.2034","0.2146","","","","","","1.04","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1512992","8.077","0.0014","8.6476","0.0015","17.209","0.003","99.131","0.003","101.853","0.003","98.832","0.003","1139.7","0.3","110","2","110","2","","","","","","","","6","P -1","-P 1","2","","","","- C20 H22 Cl4 Cu N2 O2 -","- C20 H22 Cl4 Cu N2 O2 -","- C40 H44 Cl8 Cu2 N4 O4 -","2","1","","Kamal Kumar Bisht; Amal Cherian Kathalikkattil; Suresh Eringathodi","Exploring supramolecular interactions between inorganic tetrachlorometallate and organic pyridinium dication: Synthesis, characterization and structural investigations","Journal of Molecular Structure","2012","1013","0","102","110","10.1016/j.molstruc.2012.01.023","","","0.71073","MoKα","","0.1154","0.0967","","","0.2111","0.2207","","","","","","1.188","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513054","7.022","0.002","8.236","0.002","8.684","0.002","63.397","0.009","85.326","0.009","85.478","0.009","447.1","0.2","200","2","200","2","","","","","","","","5","P -1","-P 1","2","4-(2-chloroethyl)morpholinium hydrochloride","","","- C6 H13 Cl2 N O -","- C6 H13 Cl2 N O -","- C12 H26 Cl4 N2 O2 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.0537","0.0411","","","0.1066","0.1127","","","","","","1.269","","","","has coordinates","176432","2020-10-21","18:00:00",""
"1513055","7.078","0.002","8.035","0.002","17.775","0.006","90","","90","","90","","1010.9","0.5","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","1-(2-chloroethyl)piperidinium chloride","","","- C7 H15 Cl2 N -","- C7 H16 Cl2 N -","- C28 H64 Cl8 N4 -","4","0.5","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.0771","0.0574","","","0.1671","0.1753","","","","","","1.791","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513056","7.1481","0.0016","8.076","0.002","18.627","0.005","90","","90","","90","","1075.3","0.5","293","2","293","2","","","","","","","","4","P n m a","-P 2ac 2n","62","1-(3-chlorpropyl)piperidinium chloride","","","- C7 H3 Cl2 N -","- C7 H3 Cl2 N -","- C28 H12 Cl8 N4 -","4","0.5","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.1004","0.0936","","","0.3033","0.3182","","","","","","1.481","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513057","13.526","0.002","15.045","0.002","16.533","0.003","90","","90","","90","","3364.4","0.9","202","2","202","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","1-(2-chloroethyl)piperidinium 5-sulfosalicylicilate","","","- C14 H20 Cl N O6 S -","- C14 H20 Cl N O6 S -","- C112 H160 Cl8 N8 O48 S8 -","8","1","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.0912","0.0752","","","0.1959","0.2123","","","","","","1.174","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513058","8.598","0.003","13.739","0.005","14.788","0.006","90","","90","","90","","1746.9","1.1","290","2","290","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","1-(3-chlorpropyl)piperidinium 5-sulfosalicylicilate","","","- C15 H22 Cl N O6 S -","- C15 H22 Cl N O6 S -","- C60 H88 Cl4 N4 O24 S4 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.1008","0.0886","","","0.205","0.2139","","","","","","1.02","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513059","8.644","0.002","9.085","0.003","11.673","0.004","104.782","0.008","104.882","0.009","105.085","0.008","802.9","0.4","291","2","291","2","","","","","","","","6","P -1","-P 1","2","1-(2-chloroethyl)pyrrolidinium 5-sulfosalicylicilate","","","- C13 H18 Cl N O6 S -","- C13 H18 Cl N O6 S -","- C26 H36 Cl2 N2 O12 S2 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","Factors stabilizing the gas-phase ionic species of crystals of organic salts – Experimental and theoretical study","Journal of Molecular Structure","2013","1036","","226","","10.1016/j.molstruc.2012.11.018","","","0.71073","MoKα","","0.0938","0.0851","","","0.2578","0.2666","","","","","","1.547","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513063","9.8714","0.0007","15.9402","0.0011","18.5446","0.0013","90","","90","","90","","2918","0.4","300","2","300","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C36 H39 N O -","- C37 H37 N O -","- C148 H148 N4 O4 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","Conformation, optical properties, and absolute configuration of 2',3'-Isopropylideneadenosines: theoretical vs. experimental study","Journal of Molecular Structure","2011","1004","","303","","10.1016/j.molstruc.2011.08.027","","","0.71073","MoKα","","0.0563","0.0469","","","0.1245","0.1313","","","","","","1.039","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513075","10.466","0.006","18.241","0.011","8.265","0.004","90","","90","","90","","1577.9","1.5","200","2","200","2","","","","","","","","4","P c a 21","P 2c -2ac","29","tyramine monohydrate","","","- C14 H23 N4 O6 -","- C16 H21 N2 O3 -","- C64 H84 N8 O12 -","4","1","","Ivanova, Bojidarka","Solid-state Raman spectra of non-centrosymmetric crystals – theoretical vs. experimental study towards an application in THz-regime","Journal of Molecular Structure","2012","1016","","47","","10.1016/j.molstruc.2012.02.040","","","0.71073","MoKα","","0.0841","0.0556","","","0.1498","0.1713","","","","","","0.904","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513163","6.925","0.002","6.967","0.002","11.48","0.003","83.184","0.008","74.285","0.008","70.771","0.008","503.2","0.2","200","2","200","2","","","","","","","","4","P -1","-P 1","2","","","","- C7 H6 O8 S -","- C7 H6 O8 S -","- C14 H12 O16 S2 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study","Journal of Molecular Structure","2011","1003","","1","9","10.1016/j.molstruc.2011.06.043","","","0.71073","MoKα","","0.0933","0.0842","","","0.2203","0.2337","","","","","","1.066","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513164","7.1585","0.0011","9.3512","0.0015","35.924","0.006","90","","90.216","0.005","90","","2404.8","0.7","199","2","199","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C21 H21 N3 O13 S2 -","- C21 H21 N3 O13 S2 -","- C84 H84 N12 O52 S8 -","4","1","","Ivanova, Bojidarka; Spiteller, Michael","NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study","Journal of Molecular Structure","2011","1003","","1","9","10.1016/j.molstruc.2011.06.043","","","0.71073","MoKα","","0.0592","0.0414","","","0.1215","0.1393","","","","","","0.999","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1513165","8.128","0.002","8.591","0.003","9.713","0.003","64.322","0.006","86.766","0.009","81.477","0.009","604.5","0.3","199","2","199","2","","","","","","","","5","P -1","-P 1","2","","","","- C9 H12 N2 O7 S -","- C9 H12 N2 O7 S -","- C18 H24 N4 O14 S2 -","2","1","","Ivanova, Bojidarka; Spiteller, Michael","NPhysical optical properties and crystal structures of organic 5-sulfosalicylates–theoretical and experimental study","Journal of Molecular Structure","2011","1003","","1","9","10.1016/j.molstruc.2011.06.043","","","0.71073","MoKα","","0.0698","0.0513","","","0.1239","0.1307","","","","","","1.409","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1520826","8.464","","7.817","","10.337","","90","","90.58","","90","","683.893","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(Na H2 P O4) (H3 P O4)","","- H5 Na O8 P2 -","- H5 Na O8 P2 -","- H20 Na4 O32 P8 -","4","1","","Baran, J.; Lis, T.; Drozd, M.; Ratajczak, H.","Structure, phase transition and vibrational spectra of the Na H5 (P O4)2 and Na D5 (P O4)2 crystals","Journal of Molecular Structure","2000","516","","185","202","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1520827","8.495","","7.854","","10.352","","90","","90.67","","90","","690.635","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","(Na D2 P O4) (D3 P O4)","","- D5 Na O8 P2 -","- D5 Na O8 P2 -","- D20 Na4 O32 P8 -","4","1","","Baran, J.; Lis, T.; Drozd, M.; Ratajczak, H.","Structure, phase transition and vibrational spectra of the Na H5 (P O4)2 and Na D5 (P O4)2 crystals","Journal of Molecular Structure","2000","516","","185","202","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1520876","9.434","","9.434","","10.492","","90","","90","","120","","808.687","","","","","","","","","","","","","4","P -6 2 c","P -6c -2c","190","","Mg (H Se O3)2 (H2 O)3","","- H8 Mg O9 Se2 -","- H7.5 Mg O9 Se2 -","- H30 Mg4 O36 Se8 -","4","0.333333","","Boldt, K.; Engelen, B.; Panthoefer, M.; Mueller, H.; Unterderweide, K.","Mg (H Se O3)2 . 3(H2 O) : crystal structure, rotational and orientational disorder of 'free' (H Se O3)(-) ions and low temperature phase transition","Journal of Molecular Structure","1999","475","","35","41","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1521678","10.201","","10.201","","9.996","","90","","90","","90","","1040.19","","","","","","","","","","","","","2","P 41","P 4w","76","","","","- B5 H9 -","- B5 H9 -","- B40 H72 -","8","2","","Nordman, C.E.","The crystal structure of B5 H9 below the 136.7 K phase transition","Journal of Molecular Structure","1999","485","","299","303","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1528524","4.1472","","15.8467","","8.0608","","90","","96.25","","90","","526.603","","","","","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","Rb H C4 O4","","- C4 H O4 Rb -","- C4 H O4 Rb -","- C16 H4 O16 Rb4 -","4","1","","Georgopoulos, S.L.; de Oliveira, L.F.C.; Diniz, R.; Rodrigues, B.L.","Crystal structure and Raman spectra of rubidium hydrogen squarate","Journal of Molecular Structure","2005","741","","61","66","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1529238","8.8268","0.0019","12.044","0.003","8.0998","0.0019","90","","105.388","0.006","90","","830.2","0.3","296","2","296","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","5-(isopropylidene)-2-thiobarbituric acid","","- C7 H8 N2 O2 S -","- C7 H8 N2 O2 S -","- C28 H32 N8 O8 S4 -","4","1","","Golovnev, Nikolay; Molokeev, Maxim; Tarasova, Ludmila; Atuchin, Victor; Vladimirova, Natalya","The 5-(isopropylidene)-2-thiobarbituric acid: Preparation, crystal structure, thermal stability and IR-characterization","Journal of Molecular Structure","2014","1068","0","216","","10.1016/j.molstruc.2014.04.024","","","0.71073","MoKα","","0.1611","0.0865","","","0.1821","0.2237","","","","","","1.041","","","","has coordinates,has Fobs","176428","2020-10-21","18:00:00",""
"1529502","9.7454","0.0004","11.2225","0.0004","13.9171","0.0005","90","","90","","90","","1522.08","0.1","296","2","296","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","1,3-diethyl-7-hydroxy-5,5,7-trimethyl-2-thioxo-1,2,3,5,6,7-hexahydro -4H-pyrano[2,3-d]pyrimidin-4-one","","","- C14 H22 N2 O3 S -","- C14 H22 N2 O3 S -","- C56 H88 N8 O12 S4 -","4","1","","N.N. Golovnev; M.S. Molokeev; I.V. Sterkhova; Yu.V. Goryunov; V.V. Atuchin","New class of bicyclic compounds derived from thiobarbituric acid with representative compound 1,3-diethyl-7-hydroxy-5,5,7-trimethyl- 2-thioxo-1,2,3,5,6,7-hexahydro-4H-pyrano[2,3-d]pyrimidin-4-one. Preparation, crystal structure, mass spectrometry and IR spectroscopy.","Journal of Molecular Structure","2015","1102","0","101","107","10.1016/j.molstruc.2015.08.046","","","0.71073","MoKα","","0.0534","0.0417","","","0.0899","0.095","","","","","","1.034","","","","has coordinates,has Fobs","153900","2020-10-21","18:00:00",""
"1531111","31.882","","8.934","","29.058","","90","","92.72","","90","","8267.38","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(C (N H2)3)3 (Bi Br6)","","- C3 H18 Bi Br6 N9 -","- C3 Bi Br6 N9 -","- C48 Bi16 Br96 N144 -","16","2","","Bator, G.; Zaleski, J.; Zeegers-Huyskens, T.; Jakubas, R.","Structure and phase transitions in guanidinium halogenobismuthates(III)","Journal of Molecular Structure","2001","570","","61","74","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532422","7.177","","9.804","","12.775","","90","","90","","90","","898.891","","","","","","","","","","","","","4","P b c m","-P 2c 2b","57","","(Mg (S O4))2 (Mg (O H)2) (H2 O)2","","- H6 Mg3 O12 S2 -","- Mg3 O12 S2 -","- Mg12 O48 S8 -","4","0.5","","Yue Tao; Gao Shiyang; Yu Kaibei; Xia Shuping; Zhi Li-Xia","Crystal growth and crystal structure of magnesium oxysulfate 2(Mg S O4) * (Mg (O H)2) * 2(H2 O)","Journal of Molecular Structure","2002","616","","247","252","","","","","","","","","","","","","","","","","","","","","","has coordinates","158134","2020-10-21","18:00:00",""
"1532645","12.0601","","12.0601","","33.97","","90","","90","","120","","4278.86","","","","","","","","","","","","","5","R 3 :H","R 3","146","","(Zn (H2 O)4)2 (H2 As6 V15 O42 (H2 O)) (H2 O)2","","- As6 H24 O53 V15 Zn2 -","- As6 O53 V15 Zn2 -","- As18 O159 V45 Zn6 -","3","0.333333","","Cui Xiaobing; Xu Jiqing; Ding Lan; Ding Hong; Yang Guoyu; Ye Ling","Hydrothermal synthesis, crystal structure and characterization of (Zn (H2 O)4)2 (H2 As6 V15 O42 (H2 O)) * 2(H2 O)","Journal of Molecular Structure","2003","660","","131","137","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532658","14.096","","14.096","","12.373","","90","","90","","90","","2458.48","","","","","","","","","","","","","6","P 4/m n c","-P 4 2n","128","","K4 H2 (Si W7 Mo4 Co (H2 O) O39) (H2 O)22","","- Co0.9996 K4 Mo3.9996 O57 Si W6.9996 -","- Co0.9996 K4 Mo3.9996 O57 Si W6.9996 -","- Co1.9992 K8 Mo7.9992 O114 Si2 W13.9992 -","2","0.125","","Dai Liyi; Shan Yongkui; He Mingyuan","Synthesis and structure of tetrabasic tungstomolybdosilicate complex with cobalt: K4 H2 (Si W7 Mo4 Co (H2 O) O39) * 22(H2 O)","Journal of Molecular Structure","2003","644","","165","170","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532894","15.106","","8.782","","14.3358","","90","","90","","90","","1901.8","","","","","","","","","","","","","6","C m c 21","C 2c -2","36","","K5 (S (S3) (Mo F3) (Mo F2 (F H F))2) (H2 O)2","","- F11 H6 K5 Mo3 O2 S4 -","- F11 H2 K5 Mo3 O2 S4 -","- F44 H8 K20 Mo12 O8 S16 -","4","0.5","","Mironov, Yu.V.; Yarovoi, S.S.; Solodovnikov, S.F.; Fedorov, V.E.","Coordinated bifluoride ions in the first thiofluoride molybdenum triangular cluster complex: synthesis and crystal structure of K5 (Mo3 S4 F7 (F H F)2) * 2(H2 O)","Journal of Molecular Structure","2003","656","","195","199","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1533326","11.536","","12.639","","16.69","","90","","90","","90","","2433.46","","","","","","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","Rb2 Ca (B4 O5 (O H)4)2 (H2 O)8","","- B8 Ca H24 O26 Rb2 -","- B8 Ca H18 O26 Rb2 -","- B32 Ca4 H72 O104 Rb8 -","4","1","","Zhu Lixia; Yue Tao; Gao Shiyang; Hu Mancheng; Yu Kaibei","Crystal structure and characterization of Rb2 Ca (B4 O5 (O H)4)2 * 8(H2 O)","Journal of Molecular Structure","2003","658","","215","222","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1534429","12.89","","14.01","","27.138","","79.881","","79.571","","65.93","","4372.35","","","","","","","","","","","","","5","P -1","-P 1","2","","Na14 (Zr4 O2 (O H)2 (H2 O)4) (P2 W16 O59)2 (H2 O)57","","- Na4 O183 P4 W32 Zr4 -","- H124 Na4 O183 P4 W32 Zr4 -","- H124 Na4 O183 P4 W32 Zr4 -","1","0.5","","Gaunt, A. J.; May, I.; Collison, D.; Pope, M. T.; Holman, K. T.","Polyoxometal cations within polyoxometalate anions. Seven-coordinate uranium and zirconium heteroatom groups in ((U O~2~)~12~(μ~3~-O)4(μ~2~-H~2~ O)~12~(P~2~ W~15~ O~56~)~4~)^32-^ and (Zr~4~(μ~3~-O)~2~(μ~2~-O H)~2~(H~2~ O)~4~(P~2~ W~16~ O~59~)~2~)^14-^","Journal of Molecular Structure","2003","656","","101","106","10.1016/S0022-2860(03)00272-2","","","","","","","","","","","","","","","","","","","","","has coordinates","189242","2020-10-21","18:00:00",""
"1534432","40.355","","43.385","","28.573","","90","","134.622","","90","","35606.1","","","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","Na32 ((U O2)12 O4 (H2 O)12) (P2 W15 O56)4 (H2 O)77","","- O341 P8 U12 W60 -","- H178 O341 P8 U12 W60 -","- H712 O1364 P32 U48 W240 -","4","0.5","","Gaunt, A. J.; May, I.; Collison, D.; Holman, K. T.; Pope, M. T.","Polyoxometal cations within polyoxometalate anions. Seven-coordinate uranium and zirconium heteroatom groups in ((U O~2~)~12~(μ~3~-O)4(μ~2~-H~2~ O)~12~(P~2~ W~15~ O~56~)~4~)^32-^ and (Zr~4~(μ~3~-O)~2~(μ~2~-O H)~2~(H~2~ O)~4~(P~2~ W~16~ O~59~)~2~)^14-^","Journal of Molecular Structure","2003","656","","101","106","10.1016/S0022-2860(03)00272-2","","","","","","","","","","","","","","","","","","","","","has coordinates","189242","2020-10-21","18:00:00",""
"1534810","5.959","","7.268","","9.958","","102.5","","98.71","","100.36","","405.976","","","","","","","","","","","","","4","P -1","-P 1","2","","Na5 H3 (Se O4)4 (H2 O)2","","- H7 Na5 O18 Se4 -","- H7 Na5 O18 Se4 -","- H7 Na5 O18 Se4 -","1","0.5","","Baran, J.; Lis, T.; Starynowicz, P.","Structure and vibrational spectra of Na5 H3 (Se O4)4 * 2(H2 O) crystal","Journal of Molecular Structure","1989","213","","51","61","","","","","","","","","","","","","","","","","","","","","","has coordinates","161821","2020-10-21","18:00:00",""
"1535964","19.153","","6.141","","13.92","","90","","118.24","","90","","1442.37","","","","","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","(Cl (Cs Cl)2) (Cr Cl2 (H2 O)4)","","- Cl5 Cr Cs2 H8 O4 -","- Cl5 Cr Cs2 H8 O4 -","- Cl20 Cr4 Cs8 H32 O16 -","4","0.5","","Neumann, E.; Engelen, B.; Stefov, V.; Soptrajanov, B.; Lutz, H.D.","Crystal structure and infrared spectra of dicesium trans-tetraaquadichlorochromium(III) chloride","Journal of Molecular Structure","2004","708","","105","111","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536001","8.761","","11.957","","13.858","","90","","90","","90","","1451.7","","","","","","","","","","","","","4","P b c m","-P 2c 2b","57","","(Cu Br)2 P8 Se3","","- Br2 Cu2 P8 Se3 -","- Br2 Cu2 P8 Se3 -","- Br8 Cu8 P32 Se12 -","4","0.5","","Nilges, S.; Nilges, T.; Pfitzner, A.; Haeuseler, H.","(Cu Br)2 P8 Se3: preparation, structural, and vibrational sprectroscopic characterization of an adduct of P8 Se3 cages to Cu2 Br2 rhombs","Journal of Molecular Structure","2004","706","","89","94","","","","","","","","","","","","","","","","","","","","","","has coordinates","163554","2020-10-21","18:00:00",""
"1536064","12.463","","14.849","","16.772","","95.37","","94.65","","106.76","","2939.92","","","","","","","","","","","","","5","P -1","-P 1","2","","Er4 K2 (Si W11 O39)2 O39","","- Er4 K2 O117 Si2 W22 -","- Er4 K2 O117 Si2 W22 -","- Er4 K2 O117 Si2 W22 -","1","0.5","","Niu, J.; Zhao, J.; Wang, J.","Synthesis, characterization and crystal structure of a ErIII mono-substituted [-Si W11 O39]8- polyoxotungstate containing one-dimensional zigzag chainlike structure","Journal of Molecular Structure","2004","701","","19","24","","","","","","","","","","","","","","","","","","","","","","has coordinates","163646","2020-10-21","18:00:00",""
"1536738","6.5283","","8.8754","","7.6798","","90","","98.82","","90","","439.716","","","","","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","(Fe2 (H2 O)4 (Se O3)2)","","- Fe2 H8 O10 Se2 -","- Fe2 O10 Se2 -","- Fe4 O20 Se4 -","2","0.5","","Xiao, D.; An, H.; Wang, E.; Xu, L.","Synthesis and structure of a novel three-dimensional metal selenite containing multidirectional intersecting double helical chains: [Fe2 (H2 O)4 (Se O3)2]","Journal of Molecular Structure","2005","740","","249","253","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536892","15.681","","15.681","","12.398","","90","","90","","120","","2640.16","","","","","","","","","","","","","4","R 3 2 :H","R 3 2""","155","","Na4 (Mo10 O32) (H2 O)8","","- H16 Mo10 Na4 O40 -","- Mo10 Na4.002 O39.998 -","- Mo30 Na12.006 O119.994 -","3","0.166667","","Feng, L.-Y.; Xu, Y.; Wang, Y.-H.; Hu, C.-W.; Qi, Y.-J.; Wang, E.-B.","Synthesis and crystal structure of the first Waugh-type isopolyoxomolybdate Na4 Mo10 O32 * 8(H2 O)","Journal of Molecular Structure","2003","645","","231","234","","","","","","","","","","","","","","","","","","","","","","has coordinates","164776","2020-10-21","18:00:00",""
"1541212","9.445","","9.848","","10.105","","98.58","","110.13","","102.12","","837.343","","","","","","","","","","","","","3","P -1","-P 1","2","","Cs3 (La (N3)6)","","- Cs3 La N18 -","- Cs3 La N18 -","- Cs6 La2 N36 -","2","1","","Mautner, F.A.; Fritzer, H.P.; Krischner, H.; Kratky, C.","The crystals structure of a many-fold connected complex of lanthanum in Cs3La(N3)6","Journal of Molecular Structure","1989","213","","169","174","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1544272","7.3164","0.0005","11.4668","0.0008","11.9873","0.0008","110.369","0.001","100.918","0.001","97.158","0.001","905.69","0.11","298","2","298","2","","","","","","","","6","P -1","-P 1","2","","","","- C11 H20 Co N11 O3 S -","- C11 H20 Co N11 O3 S -","- C22 H40 Co2 N22 O6 S2 -","2","1","","Rajni Sharma; Raj Pal Sharma; Konstantin Karaghiosoff; Thomas M. Klapoetke; Miguel Quirós; Juan M. Salas","Cationic Cobaltammines as Anion Receptors: Synthesis, Spectroscopic and X-ray Structural Study of Biologically Important Saccharinate Salt, [cis-Co(en)~2~(N~3~)~2~](C~7~H~4~NSO~3~)","Journal of Molecular Structure","2009","930","","88","94","10.1016/j.molstruc.2009.04.043","","","0.71073","MoKα","","0.0401","0.0356","","","0.091","0.0932","","","","","","1.077","","","","has coordinates,has Fobs","187271","2020-10-21","18:00:00",""
"1545239","6.881","0.002","17.376","0.004","6.923","0.002","90","","92.34","0.02","90","","827.1","0.4","","","296","","","","","","","","","4","P 1 n 1","P -2yac","7","","","","- H16 La2 O20 S3 -","- La2 O20 S3 -","- La4 O40 S6 -","2","1","","Vanderpool, Richard A.; Khan, Masood A.; Frech, Roger","Structure and Raman spectra of single-crystal La2(SO4)3.8H2O","Journal of Molecular Structure","1991","245","","255","273","10.1016/0022-2860(91)87101-M","","x-ray","0.71069","MoKα","","","0.035","","","0.041","","","","","","","","","","","has coordinates","191939","2020-10-21","18:00:00",""
"1547307","10.3252","0.0003","13.8631","0.0004","16.9586","0.0003","101.243","0.001","92.514","0.001","109.471","0.001","2229.09","0.1","296","2","296","2","","","","","","","","5","P -1","-P 1","2","","bis(pefloxacinium 2-thiobarbiturate) hydrate","","- C21 H25 F N5 O7.28 -","- C21 H25 F N5 O7.2805 -","- C84 H100 F4 N20 O29.122 -","4","2","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin","Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra","Journal of Molecular Structure","2017","1149","0","367","372","10.1016/j.molstruc.2017.08.011","","","0.71073","MoKα","","0.0747","0.055","","","0.1704","0.1891","","","","","","1.039","","","","has coordinates","216710","2020-10-21","18:00:00",""
"1547308","12.0768","0.0009","14.712","0.0011","12.2222","0.0009","90","","95.109","0.003","90","","2162.9","0.3","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","pefloxacinium 2-thiobarbiturate","","- C21 H24 F N5 O5 S -","- C21 H24 F N5 O5 S -","- C84 H96 F4 N20 O20 S4 -","4","1","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin","Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra","Journal of Molecular Structure","2017","1149","0","367","372","10.1016/j.molstruc.2017.08.011","","","0.71073","MoKα","","0.0725","0.0468","","","0.1116","0.1256","","","","","","1.06","","","","has coordinates","201173","2020-10-21","18:00:00",""
"1547309","8.4651","0.0006","9.3753","0.0006","15.8077","0.0009","89.484","0.002","88.735","0.002","78.147","0.002","1227.48","0.14","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","2-thiobarbiturate trihydrate","","- C21 H30 F N5 O8 S -","- C21 H30 F N5 O8 S -","- C42 H60 F2 N10 O16 S2 -","2","1","","N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin","Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra","Journal of Molecular Structure","2017","1149","0","367","372","10.1016/j.molstruc.2017.08.011","","","0.71073","MoKα","","0.1218","0.0523","","","0.106","0.1336","","","","","","0.905","","","","has coordinates","201174","2020-10-21","18:00:00",""
"1549448","4.82","0.0002","9.782","0.0005","15.323","0.0009","90","","93.407","0.002","90","","721.19","0.06","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C7 H6 N4 O2 -","- C7 H6 N4 O2 -","- C28 H24 N16 O8 -","4","1","","Acuña-Cueva, Esther R.; Faure, René; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Peña-Ruiz, Tomás","Study of the chelating capacity of nucleobase analogs with biological interest: XRD structural study and ab initio molecular orbital calculations on 1-methyl and 1,6,7-trimethyllumazine","Journal of Molecular Structure","2004","697","1-3","65","","10.1016/j.molstruc.2004.03.022","","","0.7107","MoKα","","0.125","0.0756","","","0.1831","0.207","","","","","","1.054","","","","has coordinates","207930","2020-10-21","18:00:00",""
"1549449","16.136","0.0004","6.585","0.0002","10.538","0.0004","90","","125.15","0.0013","90","","915.54","0.05","173","2","173","2","","","","","","","","4","C 1 2 1","C 2y","5","","","","- C9 H10 N4 O2 -","- C9 H10 N4 O2 -","- C36 H40 N16 O8 -","4","1","","Acuña-Cueva, Esther R.; Faure, René; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Peña-Ruiz, Tomás","Study of the chelating capacity of nucleobase analogs with biological interest: XRD structural study and ab initio molecular orbital calculations on 1-methyl and 1,6,7-trimethyllumazine","Journal of Molecular Structure","2004","697","1-3","65","","10.1016/j.molstruc.2004.03.022","","","0.7107","MoKα","","0.0925","0.0547","","0.1793","0.1464","","","","1.038","1.079","1.079","","","","","has coordinates","207931","2020-10-21","18:00:00",""
"1559915","19.908","0.009","14.944","0.008","12.194","0.006","90","","91.379","0.018","90","","3627","3","200","2","200","2","","","","","","","","5","C 1 2/m 1","-C 2y","12","","catena-[bis(μ-4,4'-bipyridine)-tetrakis(μ-dicyanamido)-di-iron 4,4'-bipyridine ethanol solvate]","","- C34.82 H25.85 Fe2 N16.96 O -","- C34.815 H25.852 Fe2 N16.963 O -","- C139.26 H103.408 Fe8 N67.852 O4 -","4","0.5","","Setifi, Zouaoui; Geiger, David; Jelsch, Christian; Maris, Thierry; Glidewell, Christopher; Mirzaei, Masoud; Arefian, Mina; Setifi, Fatima","The first Fe(II) complex bearing end-to-end dicyanamide as a double bridging ligand: Crystallography study and Hirshfeld surface analysis; completed with a CSD survey","Journal of Molecular Structure","2018","1173","","697","706","10.1016/j.molstruc.2018.07.049","","","0.71073","MoKα","","0.0841","0.043","","","0.1059","0.1252","","","","","","1.032","","","","has coordinates,has disorder","260392","2021-01-03","17:28:59",""
"1559916","7.427","0.005","16.682","0.005","13.601","0.005","90","","96.413","0.005","90","","1674.6","1.4","293","2","293","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","catena-poly[(5,5'-dimethyl-2,2'- bipyridine)bis(dicyanamido)ion(II)]","","- C16 H12 Fe N8 -","- C16 H12 Fe N8 -","- C64 H48 Fe4 N32 -","4","0.5","","Setifi, Zouaoui; Geiger, David; Jelsch, Christian; Maris, Thierry; Glidewell, Christopher; Mirzaei, Masoud; Arefian, Mina; Setifi, Fatima","The first Fe(II) complex bearing end-to-end dicyanamide as a double bridging ligand: Crystallography study and Hirshfeld surface analysis; completed with a CSD survey","Journal of Molecular Structure","2018","1173","","697","706","10.1016/j.molstruc.2018.07.049","","","0.71073","MoKα","","0.046","0.0325","","","0.087","0.0938","","","","","","1.05","","","","has coordinates","260393","2021-01-03","17:29:09",""
"1565987","8.4854","0.0004","8.9023","0.0004","10.1517","0.0005","68.874","0.002","65.755","0.002","77.396","0.002","650","0.05","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C26 H32 N4 O8 Zn -","- C26 H32 N4 O8 Zn -","- C26 H32 N4 O8 Zn -","1","0.5","","Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam","Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands","Journal of Molecular Structure","2022","1254","","132317","","10.1016/j.molstruc.2021.132317","","x-ray","1.54178","CuKα","","0.0432","0.0429","","","0.1144","0.1147","","","","","","1.048","","","","has coordinates,has Fobs","272078","2022-01-16","16:04:03",""
"1565988","8.1759","0.0005","10.9024","0.0007","11.1088","0.0007","98.356","0.003","99.482","0.002","100.719","0.003","943.68","0.1","296.15","","296.15","","","","","","","","","5","P -1","-P 1","2","","","","- C36 H54 N8 Ni2 O8 -","- C36 H54 N8 Ni2 O8 -","- C36 H54 N8 Ni2 O8 -","1","0.5","","Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam","Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands","Journal of Molecular Structure","2022","1254","","132317","","10.1016/j.molstruc.2021.132317","","x-ray","1.54178","","","0.0634","0.0626","","","0.1968","0.1972","","","","","","1.13","","","","has coordinates,has Fobs","272079","2022-01-16","16:04:24",""
"1565989","8.7501","0.0002","9.4842","0.0002","10.6727","0.0002","70.743","0.001","68.904","0.001","80.513","0.001","779.04","0.03","150","","150","","","","","","","","","5","P -1","-P 1","2","","","","- C32 H36 N4 Ni O8 -","- C32 H36 N4 Ni O8 -","- C32 H36 N4 Ni O8 -","1","0.5","","Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam","Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands","Journal of Molecular Structure","2022","1254","","132317","","10.1016/j.molstruc.2021.132317","","x-ray","1.34139","GaKα","","0.0241","0.024","","","0.0726","0.0732","","","","","","1.145","","","","has coordinates,has Fobs","272080","2022-01-16","16:04:33",""
"1565990","9.8822","0.0003","10.8076","0.0004","19.0586","0.0004","91.26","0.002","99.324","0.002","111.144","0.003","1866.23","0.11","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C37 H49 N6 O9 Zn1.5 -","- C37 H49 N6 O9 Zn1.5 -","- C74 H98 N12 O18 Zn3 -","2","1","","Dissem, Nour; Ferhi, Najmeddine; Maris, Thierry; Duong, Adam","Design, structural characterization and Hirshfeld surface analysis of Ni(II) and Zn(II) coordination polymers using mixed linker synthetic strategy based on tetratopic and macrocyclic N-donor ligands","Journal of Molecular Structure","2022","1254","","132317","","10.1016/j.molstruc.2021.132317","","","1.54184","CuKα","","0.0628","0.0478","","","0.1209","0.1306","","","","","","1.0478","","","","has coordinates,has disorder,has Fobs","272081","2022-01-16","16:04:48",""
"1572854","11.2834","0.0005","13.3905","0.0005","13.4806","0.0005","113.251","0.002","105.083","0.002","98.375","0.002","1734.64","0.13","100","","100","","","","","","","","","5","P -1","-P 1","2","","tetrakis(prop-2-en-1-yl) 2,2'-[thiene-2,5-diylbis(methanylylideneazanylylidene)] bis(5-aminothiophene-3,4-dicarboxylate) ethanol solvate","","- C32 H34 N4 O9 S3 -","- C32 H34 N4 O9 S3 -","- C64 H68 N8 O18 S6 -","2","1","","Mulholland, Michael E.; Filiatrault, Heather L.; Maris, Thierry; Skene, W. G.","Structural study of an electroactive allyl ester thiophenoazomethine for PDMS blending","Journal of Molecular Structure","2025","1320","","139416-1","139416-8","10.1016/j.molstruc.2024.139416","","x-ray","1.34139","GaKα","","0.0373","0.0336","","","0.0889","0.0921","","","","","","0.993","","","","has coordinates,has disorder,has Fobs","295415","2024-10-10","17:08:51",""
"5000149","14.065","0.001","5.67","0.001","9.896","0.001","90","","90","","90","","789.19","","","","","","","","","","","","","4","P c a 21","P 2c -2ac","29","","","","- C6 H3 N3 O6 -","- C6 N3 O6 -","- C24 N12 O24 -","4","1","","Laerdahl, Jon K.; Fægri, Knut; Rømming, Christian; Swang, Ole; Midtgård, Tonje; Schöffel, Klaus","Substituent crowding in nitrobenzenes","Journal of Molecular Structure","1998","445","1-3","89","98","10.1016/s0022-2860(97)00415-8","","","","","","","","","","","","","","","","","","","","","has coordinates","175402","2020-10-21","18:00:00",""
"5000156","12.706","0.007","7.26","0.004","3.6077","0.0009","90","","121.01","0.04","90","","285.23","","","","","","","","","","","","","4","C 1 m 1","C -2y","8","","","","- C H6 N4 O3 -","- C H12 N6 O5 -","- C2 H24 N12 O10 -","2","0.5","","Katrusiak, A.; Szafrański, M.","Structural phase transitions in guanidinium nitrate","Journal of Molecular Structure","1996","378","3","205","223","10.1016/0022-2860(95)09172-6","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"5000159","8.181","0.005","11.833","0.007","10.392","0.006","90","","100.17","0.05","90","","990.2","","","","","","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C8 H18 O2 -","- C8 H18 O2 -","- C32 H72 O8 -","4","1","","Slovokhotov, Yu. L.; Timofeeva, T. V.; Antipin, M. Yu.; Struchkov, Yu. T.","Distortion of ""tetrahedral"" C~3v~ coordination in the R~3~C‒O moiety due to the reduction of molecular symmetry: X-ray, conformational, and quantum-chemical study","Journal of Molecular Structure","1984","112","1-2","127","140","10.1016/0022-2860(84)80250-1","","","","","","","","","","","","","","","","","","","","","has coordinates","176428","2020-10-21","18:00:00",""
"5000199","5.4896","0.0003","8.4221","0.0003","9.3453","0.0005","90","","90","","90","","432.07","","","","","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C3 H6 O3 -","- C3 H6 O3 -","- C12 H24 O12 -","4","1","","Schouten, A.; Kanters, J. A.; van Krieken, J.","Low temperature crystal structure and molecular conformation of L-(+)-lactic acid","Journal of Molecular Structure","1994","323","","165","168","10.1016/0022-2860(94)08307-X","","","","","","","","","","","","","","","","","","","","","has coordinates","175431","2020-10-21","18:00:00",""
"6000130","10.155","","7.4649","","16.8814","","90","","90","","90","","1279.71","","","","4.5","","","","","","","","","2","P b c a","","","","","","- C8 D10 -","","","","","","Ibberson, R. M.; David, W. I. F.; Parsons, S.; Prager, M.; Shankland, K.","The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 k","Journal of Molecular Structure","2000","524","","121","128","10.1016/S0022-2860(99)00448-2","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000131","5.7337","","4.9485","","11.1385","","90","","100.713","","90","","310.53","","","","4.5","","","","","","","","","2","P 1 21/n 1","","","","","","- C8 D10 -","","","","","","Ibberson, R. M.; David, W. I. F.; Parsons, S.; Prager, M.; Shankland, K.","The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 k","Journal of Molecular Structure","2000","524","","121","128","10.1016/S0022-2860(99)00448-2","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000383","30.212","","6.6128","","5.3612","","90","","90","","90","","1071.09","","","","","","","","","","","","","5","P n a 21","","","","","","- C3 H10 O8 P2 Zr -","","","","","","Alberti, G.; Vivani, R.; Mascaros, S. M.","First structural determination of layered and pillared organic derivatives of gamma-zirconium phosphate by X-ray powder diffraction data","Journal of Molecular Structure","1998","470","","81","92","10.1016/S0022-2860(98)00472-4","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000384","5.3593","","6.6217","","30.695","","90","","98.81","","90","","1076.44","","","","","","","","","","","","","5","P 1 21/c 1","","","","","","- C3 H10 O8 P2 Zr -","","","","","","Alberti, G.; Vivani, R.; Mascaros, S. M.","First structural determination of layered and pillared organic derivatives of gamma-zirconium phosphate by X-ray powder diffraction data","Journal of Molecular Structure","1998","470","","81","92","10.1016/S0022-2860(98)00472-4","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""
"6000385","5.3797","","6.6244","","13.0111","","90","","90","","90","","463.68","","","","","","","","","","","","","5","P m m n","","","","","","- C2 H7 O8 P2 Zr -","","","","","","Alberti, G.; Vivani, R.; Mascaros, S. M.","First structural determination of layered and pillared organic derivatives of gamma-zirconium phosphate by X-ray powder diffraction data","Journal of Molecular Structure","1998","470","","81","92","10.1016/S0022-2860(98)00472-4","","","","","","","","","","","","","","","","","","","","","","176292","2020-10-21","18:00:00",""