# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-01-25T15:15:07+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 'Crystals') AND volume = 5 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
"1520321","4.5659","0.0001","4.5659","0.0001","14.1764","0.0004","90","","90","","120","","255.947","0.011","100","2","100","2","","","","","","","","3","R -3 c :H","-R 3 2""c","167","","","","- B Ga O3 -","- B Ga O3 -","- B6 Ga6 O18 -","6","0.166667","","Wang, Shichao; Ye, Ning; Poeppelmeier, Kenneth","Flux Growth and Crystal Structure Refinement of Calcite Type Borate GaBO3","Crystals","2015","5","2","252","","10.3390/cryst5020252","","x-ray","0.71073","MoKα","","0.0155","0.0153","","","0.0432","0.0433","","","","","","1.172","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1529351","30.669","0.006","9.919","0.002","19.894","0.004","90","","110.18","0.03","90","","5680","2","123","2","123","2","","","","","","","","8","C 1 2/c 1","-C 2yc","15","","","","- C4 H48 K0.28 N16 Ni2 O4 Rb7.72 Si18 -","- C4 H48 K0.274 N16 Ni2 O4 Rb7.725 Si18 -","- C16 H192 K1.096 N64 Ni8 O16 Rb30.9 Si72 -","4","0.5","","Gärtner, Stefanie; Hamberger, Markus; Korber, Nikolaus","The First Chelate-Free Crystal Structure of a Silicide Transition Metal Complex [K0.28Rb7.72Si9Ni(CO)2]2·16NH3","Crystals","2015","5","3","275","","10.3390/cryst5030275","","","0.71073","MoKα","","0.0568","0.0349","","","0.0667","0.0711","","","","","","0.954","","","","has coordinates,has disorder","211332","2020-10-21","18:00:00",""
"1529352","8.0275","0.001","7.8676","0.0013","34.961","0.005","90","","90.106","0.009","90","","2208","0.6","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,2'-bis(1,3-Dithiolylidene) 4,5,7-trinitro-9-fluorenone-2-carboxylic acid","","- C20 H9 N3 O9 S4 -","- C20 H9 N3 O9 S4 -","- C80 H36 N12 O36 S16 -","4","1","","Salmerón-Valverde, Amparo; Bernès, Sylvain","Two Closely Related Organic Charge-Transfer Complexes Based on Tetrathiafulvalene and 9H-fluorenone Derivatives. Competition between Hydrogen Bonding and Stacking Interactions","Crystals","2015","5","3","283","","10.3390/cryst5030283","","","0.71073","MoKα","","0.0873","0.049","","","0.1196","0.1458","","","","","","1.037","","","","has coordinates","301777","2025-08-18","15:08:08",""
"1529353","19.078","0.005","7.2068","0.0014","19.443","0.004","90","","117.833","0.012","90","","2364","0.9","296","2","296","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2,2'-bis(1,3-Dithiolylidene) 4,5,7-trinitro-9-fluorenone-2-carboxylic acid methyl ester","","- C21 H11 N3 O9 S4 -","- C21 H11 N3 O9 S4 -","- C84 H44 N12 O36 S16 -","4","1","","Salmerón-Valverde, Amparo; Bernès, Sylvain","Two Closely Related Organic Charge-Transfer Complexes Based on Tetrathiafulvalene and 9H-fluorenone Derivatives. Competition between Hydrogen Bonding and Stacking Interactions","Crystals","2015","5","3","283","","10.3390/cryst5030283","","","0.71073","MoKα","","0.1057","0.0482","","","0.0971","0.1161","","","","","","1.002","","","","has coordinates","301777","2025-08-18","15:08:08",""
"1540501","12.757","0.006","19.268","0.009","6.503","0.003","90","","90","","90","","1598.4","1.3","200","2","200","2","","","","","","","","3","P n m a","-P 2ac 2n","62","Strontium gallium arsenide (3/1/3)","Strontium gallium arsenide (3/1/3)","","- As3 Ga Sr3 -","- As3 Ga Sr3 -","- As24 Ga8 Sr24 -","8","1","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0506","0.0274","","","0.0371","0.0431","","","","","","1.047","","","","has coordinates","170120","2020-10-21","18:00:00",""
"1540502","19.854","0.003","6.8636","0.0009","13.2849","0.0017","90","","90","","90","","1810.3","0.4","200","2","200","2","","","","","","","","3","C m c e","-C 2ac 2","64","Barium aluminium arsenide (3/1/3)","Barium aluminium arsenide (3/1/3)","","- Al As3 Ba3 -","- Al As3 Ba3 -","- Al8 As24 Ba24 -","8","0.5","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0207","0.0168","","","0.035","0.0358","","","","","","1.003","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540503","13.3589","0.001","19.9788","0.0015","6.8008","0.0005","90","","90","","90","","1815.1","0.2","200","2","200","2","","","","","","","","3","P n m a","-P 2ac 2n","62","Barium gallium arsenide (3/1/3)","Barium gallium arsenide (3/1/3)","","- As3 Ba3 Ga -","- As3 Ba3 Ga -","- As24 Ba24 Ga8 -","8","1","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0205","0.0159","","","0.0296","0.0314","","","","","","1.114","","","","has coordinates","170122","2020-10-21","18:00:00",""
"1540504","19.3572","0.0014","6.7433","0.0005","12.9707","0.001","90","","90","","90","","1693.1","0.2","200","2","200","2","","","","","","","","3","C m c e","-C 2ac 2","64","Barium aluminum phosphide (3/1/3)","Barium aluminum phosphide (3/1/3)","","- Al Ba3 P3 -","- Al Ba3 P3 -","- Al8 Ba24 P24 -","8","0.5","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0293","0.0227","","","0.0441","0.0463","","","","","","1.092","","","","has coordinates","301779","2025-08-18","16:06:42",""
"1540505","18.787","0.003","6.3867","0.0012","12.403","0.002","90","","90","","90","","1488.2","0.4","200","2","200","2","","","","","","","","3","C m c e","-C 2ac 2","64","Strontium gallium phosphide (3/1/3)","Strontium gallium phosphide (3/1/3)","","- Ga P3 Sr3 -","- Ga P3 Sr3 -","- Ga8 P24 Sr24 -","8","0.5","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.0886","0.0742","","","0.2392","0.2451","","","","","","1.789","","","","has coordinates","301779","2025-08-18","16:06:42",""
"1540506","19.149","0.002","6.5652","0.0008","12.6871","0.0015","90","","90","","90","","1595","0.3","200","2","200","2","","","","","","","","3","C m c e","-C 2ac 2","64","Strontium aluminium arsenide (3/1/3)","Strontium aluminium arsenide (3/1/3)","","- Al As3 Sr3 -","- Al As3 Sr3 -","- Al8 As24 Sr24 -","8","0.5","","Stoyko, Stanislav; Voss, Leonard; He, Hua; Bobev, Svilen","Synthesis, Crystal and Electronic Structures of the Pnictides AE3TrPn3 (AE = Sr, Ba; Tr = Al, Ga; Pn = P, As)","Crystals","2015","5","4","433","","10.3390/cryst5040433","","","0.71073","MoKα","","0.032","0.0228","","","0.0378","0.0411","","","","","","1.074","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540507","10.6473","0.0004","5.2855","0.0002","17.0313","0.0007","90","","106.099","0.001","90","","920.87","0.06","150","2","150","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C9 H16 O2 -","- C9 H16 O2 -","- C36 H64 O8 -","4","1","","Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian","Synthesis and Molecular Structures of (E)-non-2-enoic Acid and (E)-dec-2-enoic Acid","Crystals","2015","5","4","466","","10.3390/cryst5040466","","","0.71073","MoKα","","0.0421","0.0366","","","0.0991","0.1044","","","","","","1.058","","","","has coordinates","301779","2025-08-18","16:06:42",""
"1540508","4.1405","0.0002","15.2839","0.0006","17.7089","0.0007","68.3291","0.0011","83.385","0.0013","85.0779","0.0012","1033.39","0.08","150","2","150","2","","","","","","","","3","P -1","-P 1","2","","","","- C10 H18 O2 -","- C10 H18 O2 -","- C40 H72 O8 -","4","2","","Sonneck, Marcel; Peppel, Tim; Spannenberg, Anke; Wohlrab, Sebastian","Synthesis and Molecular Structures of (E)-non-2-enoic Acid and (E)-dec-2-enoic Acid","Crystals","2015","5","4","466","","10.3390/cryst5040466","","","0.71073","MoKα","","0.0619","0.0442","","","0.1107","0.1224","","","","","","1.057","","","","has coordinates","170127","2020-10-21","18:00:00",""
"1540509","16.355","0.003","17.478","0.004","5.4549","0.0011","90","","90","","90","","1559.3","0.6","293","2","293","2","","","","","","","","6","P 21 21 2","P 2 2ab","18","","","","- C24 H26 Ca N4 O14 S2 -","- C24 H26 Ca N4 O14 S2 -","- C48 H52 Ca2 N8 O28 S4 -","2","0.5","","Tai, Xi-Shi; Wang, Xin","Synthesis and Crystal Structure of a 1D Chained Coordination Polymer Constructed from Ca2+ and 2-[(E)-(2-Furoylhydrazono)methyl]benzenesulfonate","Crystals","2015","5","4","458","","10.3390/cryst5040458","","","0.71073","MoKα","","0.075","0.0703","","","0.1848","0.1884","","","","","","1.134","","","","has coordinates","176428","2020-10-21","18:00:00",""
"1540633","10.418","0.0011","14.7052","0.0015","17.8673","0.0018","90","","99.129","0.002","90","","2702.6","0.5","180","2","180","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C26 H31 Br N2 O7 S -","- C26 H31 Br N2 O7 S -","- C104 H124 Br4 N8 O28 S4 -","4","1","","Mizoguchi, Kenji; Sakamoto, Hirokazu","Role ofWater Molecules to the Electronic States of M-DNA","Crystals","2015","5","4","475","","10.3390/cryst5040475","","","0.71073","MoKα","","0.0419","0.0303","","","0.0696","0.0735","","","","","","1.055","","","","has coordinates,has disorder","301779","2025-08-18","16:06:43",""
"1540634","8.3812","0.0012","13.0305","0.0018","13.2656","0.0019","64.054","0.002","83.078","0.002","86.643","0.002","1293.2","0.3","180","2","180","2","","","","","","","","6","P -1","-P 1","2","","","","- C26 H29 Br N2 O7 S -","- C26 H29 Br N2 O7 S -","- C52 H58 Br2 N4 O14 S2 -","2","1","","Mizoguchi, Kenji; Sakamoto, Hirokazu","Role ofWater Molecules to the Electronic States of M-DNA","Crystals","2015","5","4","475","","10.3390/cryst5040475","","","0.71073","MoKα","","0.0477","0.0337","","","0.0759","0.0804","","","","","","1.071","","","","has coordinates","301779","2025-08-18","16:06:43",""
"1540635","15.9728","0.0012","14.008","0.001","22.8933","0.0017","90","","109.716","0.001","90","","4822","0.6","183","2","183","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C48 H54 Br2 N4 O10 S2 -","- C48 H54 Br2 N4 O10 S2 -","- C192 H216 Br8 N16 O40 S8 -","4","1","","Mizoguchi, Kenji; Sakamoto, Hirokazu","Role ofWater Molecules to the Electronic States of M-DNA","Crystals","2015","5","4","475","","10.3390/cryst5040475","","","0.71073","MoKα","","0.0507","0.0317","","","0.0715","0.0786","","","","","","1.011","","","","has coordinates","301779","2025-08-18","16:06:43",""
"1540636","11.421","0.002","9.2213","0.0017","15.188","0.003","90","","106.112","0.003","90","","1536.7","0.5","293","2","293","2","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C32 H34 Cu0 N4 O8 Zn -","- C32 H34 N4 O8 Zn -","- C64 H68 N8 O16 Zn2 -","2","1","","Tai, Xi-Shi; You, Hai-Ying","A New 1D Chained Coordination Polymer: Synthesis, Crystal Structure, Antitumor Activity and Luminescent Property","Crystals","2015","5","4","608","","10.3390/cryst5040608","","","0.71073","MoKα","","0.0711","0.0439","","","0.1013","0.1156","","","","","","1.005","","","","has coordinates,has disorder","170840","2020-10-21","18:00:00",""