# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-08T06:31:34+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 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials') AND volume = 81 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
"2023425","5.8502","0.0006","15.1396","0.0015","5.4376","0.0005","90","","90","","90","","481.61","0.08","295","2","295","2","","","","","","","","4","A e a 2","A 2 -2ab","41","","","","- Ca H2 O6 Sn2 -","- Ca H2 O6 Sn2 -","- Ca4 H8 O24 Sn8 -","4","0.5","","Bogdan, Tatiana V.; Ivakin, Yurii D.; Chernyshev, Vladimir V.; Mashchenko, Nikolay V.; Koklin, Aleksey E.; Tararushkin, Evgeny V.; Fedoseev, Timofei V.; Skiba, Mariia A.; Bogdan, Viktor I.","A new crystal phase of calcium stannate CaSn2O4(OH)2 and its physico-chemical properties","Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials","2025","81","2","","","10.1107/S2052520625000745","powder diffraction","","1.5418","CuKα","","","","","","","","","0.078","2.92","","","","","","","has coordinates","298433","2025-03-14","03:00:19",""
"2023426","8.72432","0.0001","8.72432","0.0001","8.72432","0.0001","90","","90","","90","","664.041","0.013","180","0.1","180","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71075","MoKα","","0.0269","0.0262","","","0.0656","0.0659","","","","2.664","2.664","2.6437","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:44",""
"2023427","8.72726","0.0001","8.72726","0.0001","8.72726","0.0001","90","","90","","90","","664.712","0.013","200","0.1","200","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.026","0.0254","","","0.0642","0.0643","","","","2.5831","2.5831","2.5685","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023428","8.72976","0.00009","8.72976","0.00009","8.72976","0.00009","90","","90","","90","","665.284","0.012","220","0.1","220","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0265","0.0257","","","0.063","0.0633","","","","2.5211","2.5211","2.5047","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023429","8.73232","0.00009","8.73232","0.00009","8.73232","0.00009","90","","90","","90","","665.869","0.012","240","0.1","240","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0275","0.0268","","","0.0637","0.0638","","","","2.52","2.52","2.5","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023430","8.73626","0.00009","8.73626","0.00009","8.73626","0.00009","90","","90","","90","","666.771","0.012","260","0.1","260","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0326","0.0317","","","0.0699","0.0702","","","","2.7424","2.7424","2.7183","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023431","8.73747","0.00009","8.73747","0.00009","8.73747","0.00009","90","","90","","90","","667.048","0.012","270","0.1","270","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0322","0.0312","","","0.0682","0.0685","","","","2.6593","2.6593","2.6409","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023432","8.7365","0.00009","8.7365","0.00009","8.7365","0.00009","90","","90","","90","","666.826","0.012","275","0.1","275","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0262","0.0254","","","0.0597","0.0599","","","","2.3229","2.3229","2.3062","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023433","8.73916","0.00009","8.73916","0.00009","8.73916","0.00009","90","","90","","90","","667.435","0.012","293","0.1","293","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0302","0.0293","","","0.0642","0.0644","","","","2.4772","2.4772","2.4557","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023434","8.74145","0.00008","8.74145","0.00008","8.74145","0.00008","90","","90","","90","","667.96","0.011","300","0.1","300","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0302","0.0291","","","0.0636","0.064","","","","2.4525","2.4525","2.4282","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023435","8.74034","0.00008","8.74034","0.00008","8.74034","0.00008","90","","90","","90","","667.706","0.011","305","0.1","305","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0283","0.027","","","0.0621","0.0625","","","","2.3827","2.3827","2.3658","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023436","8.74112","0.00009","8.74112","0.00009","8.74112","0.00009","90","","90","","90","","667.884","0.012","310","0.1","310","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0284","0.0273","","","0.0607","0.061","","","","2.3319","2.3319","2.3065","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023437","8.74364","0.00008","8.74364","0.00008","8.74364","0.00008","90","","90","","90","","668.462","0.011","315","0.1","315","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0315","0.0302","","","0.0668","0.0671","","","","2.5546","2.5546","2.5255","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023438","8.74259","0.00008","8.74259","0.00008","8.74259","0.00008","90","","90","","90","","668.221","0.011","320","0.1","320","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0303","0.0289","","","0.0617","0.0622","","","","2.3644","2.3644","2.3381","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023439","8.74393","0.00009","8.74393","0.00009","8.74393","0.00009","90","","90","","90","","668.529","0.012","330","0.1","330","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0294","0.0279","","","0.0617","0.0622","","","","2.3504","2.3504","2.3238","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023440","8.74648","0.0001","8.74648","0.0001","8.74648","0.0001","90","","90","","90","","669.114","0.013","350","0.1","350","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0317","0.0303","","","0.0646","0.0651","","","","2.4358","2.4358","2.4019","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023441","8.74867","0.00012","8.74867","0.00012","8.74867","0.00012","90","","90","","90","","669.616","0.016","370","0.1","370","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0315","0.03","","","0.063","0.0636","","","","2.3446","2.3446","2.3159","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023442","8.75212","0.00014","8.75212","0.00014","8.75212","0.00014","90","","90","","90","","670.409","0.019","400","0.1","400","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0317","0.0301","","","0.063","0.0634","","","","2.3189","2.3189","2.2816","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2023443","8.75451","0.0001","8.75451","0.0001","8.75451","0.0001","90","","90","","90","","670.958","0.013","430","0.1","430","","","","","","","","","4","F m -3 m","-F 4 2 3","225","","","","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga5.1 Ge0.9 Mn0.72 Sm2 -","- Ga20.4 Ge3.6 Mn2.88 Sm8 -","4","0.0208333","DK5135","Khalaniya, Roman A.; Mironov, Andrei V.; Kulchu, Aleksandr; Khrykina, Olga; Shevelkov, Andrei V.","Disorder- and magnetism-driven structural changes in Sm<sub>2</sub>Mn<sub>1-x</sub>Ga<sub>6-y</sub>Ge<sub>y</sub>.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","235","243","10.1107/S2052520625000630","","x-ray","0.71073","MoKα","","0.0364","0.0343","","","0.0683","0.0688","","","","2.4658","2.4658","2.4167","","","","has coordinates,has Fobs","299167","2025-04-05","11:32:45",""
"2312737","12.9901","0.0002","16.2647","0.0003","5.2158","0.0001","90","","90","","90","","1101.99","0.03","293","2","293","2","","","","","","","","6","P n a 21","P 2c -2n","33","","","","- Ca0.31 Mn0.14 Na5 O12 P3 Zn1.55 -","- Ca0.31 Mn0.14 Na5.005 O12 P3 Zn1.545 -","- Ca1.24 Mn0.56 Na20.02 O48 P12 Zn6.18 -","4","1","","Yakubovich, Olga V.; Kiriukhina, Galina V.; Volkov, Anatoly S.; Dimitrova, Olga V.","A rare case of Na/Zn isomorphism in the crystal structure of acentric zincophosphate Na<sub>5</sub>Zn[Zn(PO<sub>4</sub>)<sub>3</sub>].","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","1","","","10.1107/S2052520624011156","","","0.71073","MoKα","","0.0319","0.0303","","","0.0663","0.0668","","","","","","1.228","","","","has coordinates,has Fobs","296933","2024-12-20","02:34:15",""
"2312749","18.1735","0.0004","8.77666","0.00018","5.19316","0.0001","90","","90","","90","","828.32","0.03","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- Fe0.13 Li0.13 Mg0.73 O3 Si -","- Fe0.1349 Li0.1349 Mg0.7302 O3 Si -","- Fe2.1584 Li2.1584 Mg11.6832 O48 Si16 -","16","2","RA5147","Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bloise, Andrea; Bosi, Ferdinando","Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe<sup>3+</sup>-doped single-crystal samples.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","1","","","10.1107/S2052520624011624","","","0.71073","MoKα","","0.0324","0.028","","","0.0491","0.05","","","","","","1.274","","","","has coordinates","297534","2025-01-30","03:00:29",""
"2312750","18.1654","0.0004","8.773","0.0002","5.1958","0.0001","90","","90","","90","","828.03","0.03","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- Fe0.14 Li0.14 Mg0.71 O3 Si -","- Fe0.14495 Li0.14495 Mg0.7101 O3 Si -","- Fe2.3192 Li2.3192 Mg11.3616 O48 Si16 -","16","2","","Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bloise, Andrea; Bosi, Ferdinando","Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe<sup>3+</sup>-doped single-crystal samples.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","1","","","10.1107/S2052520624011624","","","0.71073","MoKα","","0.0296","0.0207","","","0.0398","0.042","","","","","","1.015","","","","has coordinates","297534","2025-01-30","03:00:30",""
"2312751","18.1718","0.0004","8.7706","0.0002","5.1992","0.0001","90","","90","","90","","828.64","0.03","293","2","293","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- Fe0.16 Li0.16 Mg0.69 O3 Si -","- Fe0.15675 Li0.15675 Mg0.6865 O3 Si -","- Fe2.508 Li2.508 Mg10.984 O48 Si16 -","16","2","","Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bloise, Andrea; Bosi, Ferdinando","Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe<sup>3+</sup>-doped single-crystal samples.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","1","","","10.1107/S2052520624011624","","","0.71073","MoKα","","0.0212","0.0188","","","0.0399","0.0406","","","","","","1.168","","","","has coordinates","297534","2025-01-30","03:00:30",""
"2312752","9.2232","0.0002","8.704","0.0002","5.3107","0.0001","90","","90","","90","","426.336","0.016","293","2","293","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- Fe0.08 Li0.08 Mg0.84 O3 Si -","- Fe0.08195 Li0.08195 Mg0.8361 O3 Si -","- Fe0.6556 Li0.6556 Mg6.6888 O24 Si8 -","8","1","","Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bloise, Andrea; Bosi, Ferdinando","Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe<sup>3+</sup>-doped single-crystal samples.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","1","","","10.1107/S2052520624011624","","","0.71073","MoKα","","0.0155","0.0141","","","0.0348","0.0354","","","","","","1.14","","","","has coordinates","297534","2025-01-30","03:00:30",""
"2312753","9.2255","0.0002","8.7052","0.0002","5.3106","0.0001","90","","90","","90","","426.493","0.016","293","2","293","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","","","- Fe0.08 Li0.08 Mg0.84 O3 Si -","- Fe0.07805 Li0.07805 Mg0.8439 O3 Si -","- Fe0.6244 Li0.6244 Mg6.7512 O24 Si8 -","8","1","","Ballirano, Paolo; Celata, Beatrice; Pacella, Alessandro; Bloise, Andrea; Bosi, Ferdinando","Crystal structure and doping in synthetic enstatite: an analysis of Li/Fe<sup>3+</sup>-doped single-crystal samples.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","1","","","10.1107/S2052520624011624","","","0.71073","MoKα","","0.0232","0.0181","","","0.0385","0.0399","","","","","","1.077","","","","has coordinates","297534","2025-01-30","03:00:30",""
"2312765","7.3317","0.0003","8.9118","0.0003","11.8169","0.0004","69.929","0.001","84.854","0.001","76.227","0.001","704.33","0.04","180","","180","","","","","","","","","5","P -1","-P 1","2","","4-Methylpyridine pentachlorophenol","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","DK5134","Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří","Computation screening for incorrectly determined cocrystal structures.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","208","216","10.1107/S205252062500068X","","","0.71073","MoKα","","0.0302","0.0225","","","0.0617","0.0888","","","","","","0.9969","","","","has coordinates","299166","2025-04-05","11:28:09",""
"2312766","23.9983","0.0009","6.7578","0.0003","11.4431","0.0004","90","","116.034","0.0011","90","","1667.5","0.11","180","","180","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","bis(Maleic acid) 4,4'-bipyridine","","- C18 H16 N2 O8 -","- C18 H16 N2 O8 -","- C72 H64 N8 O32 -","4","0.5","DK5134","Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří","Computation screening for incorrectly determined cocrystal structures.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","208","216","10.1107/S205252062500068X","","","0.71073","MoKα","","0.0195","0.0172","","","0.0376","0.0392","","","","","","1.086","","","","has coordinates","299166","2025-04-05","11:28:09",""
"2312767","37.809","0.013","5.2412","0.0019","16.254","0.006","90","","108.433","0.018","90","","3055.7","1.9","180","","180","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,3-bis(3-Pyridyl)urea succinic acid","","- C15 H16 N4 O5 -","- C15 H16 N4 O5 -","- C120 H128 N32 O40 -","8","1","DK5134","Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří","Computation screening for incorrectly determined cocrystal structures.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","208","216","10.1107/S205252062500068X","","","0.71073","MoKα","","0.0492","0.0449","","","0.0932","0.0984","","","","","","1.0829","","","","has coordinates","299166","2025-04-05","11:28:09",""
"2312768","6.3868","0.0002","6.9694","0.0003","15.2424","0.0006","92.0313","0.0014","93.0261","0.0013","103.601","0.0013","657.73","0.04","180","","180","","","","","","","","","5","P -1","-P 1","2","","2-Aminopyrimidine (3,4-dichlorophenoxy)acetic acid","","- C12 H11 Cl2 N3 O3 -","- C12 H11 Cl2 N3 O3 -","- C24 H22 Cl4 N6 O6 -","2","1","DK5134","Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří","Computation screening for incorrectly determined cocrystal structures.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","208","216","10.1107/S205252062500068X","","","0.71073","MoKα","","0.026","0.0226","","","0.0504","0.0534","","","","","","1.1089","","","","has coordinates","299166","2025-04-05","11:28:09",""
"2312769","6.9874","0.0002","13.8458","0.0004","21.4834","0.0006","90","","90","","90","","2078.44","0.1","180","","180","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","Bis(Hexamethylenetetraamine) m-benzenedicarboxylic acid","","- C20 H30 N8 O4 -","- C20 H30 N8 O4 -","- C80 H120 N32 O16 -","4","1","DK5134","Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří","Computation screening for incorrectly determined cocrystal structures.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","208","216","10.1107/S205252062500068X","","","0.71073","MoKα","","0.0128","0.0123","","","0.0288","0.029","","","","","","1.1339","","","","has coordinates","299166","2025-04-05","11:28:09",""
"2312770","14.9666","0.0009","7.0415","0.0004","21.835","0.0013","90","","90","","90","","2301.1","0.2","180","","180","","","","","","","","","4","P b c n","-P 2n 2ab","60","","4,4'-Bipyridine bis(2,4-dinitrophenol)","","- C22 H16 N6 O10 -","- C22 H16 N6 O10 -","- C88 H64 N24 O40 -","4","0.5","DK5134","Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří","Computation screening for incorrectly determined cocrystal structures.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","208","216","10.1107/S205252062500068X","","","0.71073","MoKα","","0.0241","0.0224","","","0.0559","0.0574","","","","","","1.0415","","","","has coordinates","299166","2025-04-05","11:28:09",""
"2312771","7.0595","0.0007","7.2153","0.0007","13.9211","0.0013","91.067","0.004","102.473","0.004","106","0.004","663.22","0.11","180","","180","","","","","","","","","4","P -1","-P 1","2","","1,2,4,5-Benzene tetracarboxylic acid bis(1,7-phenanthroline)","","- C34 H22 N4 O8 -","- C34 H22 N4 O8 -","- C34 H22 N4 O8 -","1","0.5","DK5134","Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří","Computation screening for incorrectly determined cocrystal structures.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","208","216","10.1107/S205252062500068X","","","0.71073","MoKα","","0.0357","0.0299","","","0.0533","0.0578","","","","","","1.1101","","","","has coordinates","299166","2025-04-05","11:28:09",""
"2312772","22.9392","0.0011","4.7809","0.0002","24.1632","0.0011","90","","96.542","0.006","90","","2632.7","0.2","291","2","291","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","1,3-Di-4-pyridylpropane–2-hydroxybenzene-1,4-dicarboxylic acid (1/2)","","- C29 H26 N2 O10 -","- C29 H26 N2 O10 -","- C116 H104 N8 O40 -","4","0.5","DK5134","Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří","Computation screening for incorrectly determined cocrystal structures.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","208","216","10.1107/S205252062500068X","","","0.71073","MoKα","","0.1035","0.047","","","0.1059","0.1292","","","","","","1.016","","","","has coordinates","299166","2025-04-05","11:28:09",""
"2312773","21.952","","7.3477","","17","","90","","104.61","","90","","2653.38","","291","2","291","2","","","","","","","","4","C 1 c 1","C -2yc","9","","(<i>E</i>)-4-(4-Methylstyryl)pyridine–(E)-but-2-enedioic acid (2/1)","","- C32 H30 N2 O4 -","- C32 H30 N2 O4 -","- C128 H120 N8 O16 -","4","1","DK5134","Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří","Computation screening for incorrectly determined cocrystal structures.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","208","216","10.1107/S205252062500068X","","","0.71073","MoKα","","0.0501","0.0416","","","0.0975","0.1007","","","","","","0.9802","","","","has coordinates","299166","2025-04-05","11:28:09",""
"2312792","8.0695","0.0005","8.9083","0.0006","19.4438","0.0012","95.82","0.004","96.025","0.004","110.173","0.004","1290.48","0.15","100","","100","","","","","","","","","5","P -1","-P 1","2","","2CN2T","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C60 H36 F12 N8 O4 -","4","2","AW5098","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.1493","0.0641","","","0.1403","0.1815","","","","","","0.908","","","","has coordinates,has Fobs","299165","2025-04-05","11:18:50",""
"2312793","4.7186","0.0005","9.5567","0.001","28.036","0.0003","90","","93.525","0.0018","90","","1261.87","0.19","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","3CN4T","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C60 H36 F12 N8 O4 -","4","1","","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.1926","0.1464","","","0.3182","0.3439","","","","","","1.148","","","","has coordinates,has Fobs","299165","2025-04-05","11:18:50",""
"2312794","18.77","0.02","19.92","0.02","7.226","0.009","90","","90.72","0.03","90","","2702","5","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4CN3T","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C120 H72 F24 N16 O8 -","8","2","","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.3098","0.15","","","0.3392","0.4411","","","","","","1.011","","","","has coordinates,has disorder,has Fobs","299165","2025-04-05","11:18:50",""
"2312795","9.5134","0.0009","11.4082","0.001","12.2991","0.0011","91.435","0.003","90.336","0.003","94.786","0.003","1329.7","0.2","100","","100","","","","","","","","","5","P -1","-P 1","2","","4CN4T.F1","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C60 H36 F12 N8 O4 -","4","2","","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.1202","0.0942","","","0.22","0.2375","","","","","","1.091","","","","has coordinates,has Fobs","299165","2025-04-05","11:18:50",""
"2312796","7.746","0.002","19.804","0.006","9.126","0.003","90","","108.55","0.004","90","","1327.2","0.7","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","4CN4T.F2","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C60 H36 F12 N8 O4 -","4","1","","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.0914","0.065","","","0.1993","0.2634","","","","","","1.014","","","","has coordinates,has Fobs","299165","2025-04-05","11:18:50",""
"2312797","4.934","0.002","18.064","0.006","14.446","0.005","90","","96.061","0.017","90","","1280.3","0.8","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2CN3T","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C60 H36 F12 N8 O4 -","4","1","","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.1177","0.0677","","","0.1492","0.1729","","","","","","1.027","","","","has coordinates,has Fobs","299165","2025-04-05","11:18:50",""
"2312798","4.9872","0.0007","34.236","0.004","7.7939","0.0011","90","","106.747","0.009","90","","1274.3","0.3","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","2CN4T","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C60 H36 F12 N8 O4 -","4","1","","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.1495","0.0709","","","0.1433","0.1785","","","","","","1.001","","","","has coordinates,has Fobs","299165","2025-04-05","11:18:50",""
"2312799","11.0877","0.0006","13.1614","0.0007","14.1078","0.0008","77.631","0.003","74.266","0.003","79.294","0.003","1917.68","0.18","100","","100","","","","","","","","","5","P -1","-P 1","2","","3CN2T","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C90 H54 F18 N12 O6 -","6","3","","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.097","0.0582","","","0.1118","0.125","","","","","","1.06","","","","has coordinates,has Fobs","299165","2025-04-05","11:18:50",""
"2312800","11.7628","0.0004","12.5764","0.0004","8.6239","0.0003","90","","93.019","0.002","90","","1273.99","0.07","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","3CN3T","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C60 H36 F12 N8 O4 -","4","1","","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.0608","0.0481","","","0.1293","0.1421","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","299165","2025-04-05","11:18:50",""
"2312801","10.804","0.0008","13.3892","0.001","18.8504","0.0014","90","","104.148","0.005","90","","2644.1","0.3","100","","100","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","4CN2T","","- C15 H9 F3 N2 O -","- C15 H9 F3 N2 O -","- C120 H72 F24 N16 O8 -","8","2","","Mandal, Koushik; Chopra, Deepak","Quantitative crystal structure analysis in trifluoromethyl- and cyano-substituted N-phenylbenzamides.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","2","266","282","10.1107/S205252062500099X","","","0.71073","MoKα","","0.1786","0.0774","","","0.1611","0.2073","","","","","","0.983","","","","has coordinates,has Fobs","299165","2025-04-05","11:18:50",""
"2312812","7.167","0.0006","12.0884","0.001","12.4019","0.001","90","","90.044","0.008","90","","1074.47","0.15","288","2","288","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Ca Cs4 O19 Si8 -","- Ca Cs4 O19 Si8 -","- Ca2 Cs8 O38 Si16 -","2","0.5","","Kahlenberg, Volker","Cs<sub>4</sub>Ca[Si<sub>8</sub>O<sub>19</sub>]: a new mixed tetrahedral-octahedral oxosilicate, its topological features and comparison with other interrupted framework silicates.","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625002537","","x-ray","0.71073","MoKα","","0.0421","0.0364","","","0.0891","0.092","","","","","","1.055","","","","has coordinates","299327","2025-04-18","01:48:41",""
"2312834","5.2066","0.0001","7.3264","0.0001","9.2475","0.0001","108.907","0.001","105.498","0.001","92.31","0.001","318.455","0.009","100","0.11","100","0.11","","","","","","","","4","P -1","-P 1","2","","bis-(hydrogenmaleate)tetraaquairon(II)","","- C8 H14 Fe O12 -","- C8 H14 Fe0.5 O12 -","- C8 H14 Fe0.5 O12 -","1","0.5","","Ferreira Guimarães, Hellen; Lages Rodrigues, Bernardo","Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625003403","","","0.71073","MoKα","","0.016","0.016","","","","0.045","","","","","","1.409","","","","has coordinates","299627","2025-05-13","01:46:35",""
"2312835","5.2066","0.0001","7.3264","0.0001","9.2475","0.0001","108.907","0.001","105.498","0.001","92.31","0.001","318.455","0.009","100","0.11","100","0.11","","","","","","","","4","P -1","-P 1","2","","bis-(hydrogenmaleate)tetraaquairon(II)","","- C8 H14 Fe O12 -","- C8 H14 Fe0.5 O12 -","- C8 H14 Fe0.5 O12 -","1","0.5","","Ferreira Guimarães, Hellen; Lages Rodrigues, Bernardo","Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625003403","","","0.71073","MoKα","","0.019","0.01","","","","0.032","","","","","","1.143","","","","has coordinates","299627","2025-05-13","01:46:39",""
"2312836","5.2066","0.0001","7.3264","0.0001","9.2475","0.0001","108.907","0.001","105.498","0.001","92.31","0.001","318.455","0.009","100.15","","100","0.11","","","","","","","","4","P -1","-P 1","2","","","","- C4 H7 Fe0.5 O6 -","- C4 H7 Fe0.5 O6 -","- C8 H14 Fe O12 -","2","1","","Ferreira Guimarães, Hellen; Lages Rodrigues, Bernardo","Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625003403","","","0.71073","MoKα","","0.0176","0.0174","","","0.0476","0.0478","","","","","","1.1446","","","","has coordinates","299627","2025-05-13","01:46:50",""
"2312837","5.2066","0.0001","7.3264","0.0001","9.2475","0.0001","108.907","0.001","105.498","0.001","92.31","0.001","318.455","0.009","100.15","","100.15","","","","","","","","","4","P -1","-P 1","2","","","","- C4 H7 Fe0.5 O6 -","- C4 H7 Fe0.5 O6 -","- C8 H14 Fe O12 -","2","1","","Ferreira Guimarães, Hellen; Lages Rodrigues, Bernardo","Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625003403","","","0.71073","MoKα","","0.0116","0.0114","","","0.0337","0.0339","","","","","","1.0138","","","","has coordinates","299627","2025-05-13","01:46:51",""
"2312838","5.20542","0.00004","7.32708","0.00005","9.24798","0.00006","108.873","0.0006","105.572","0.0006","92.2943","0.0006","318.38","0.004","100","0.3","","","","","","","","","","4","P -1","-P 1","2","","bis-(hydrogenmaleate)tetraaquairon(II)","","- C8 H14 Fe O12 -","- C8 H14 Fe0.5 O12 -","- C8 H14 Fe0.5 O12 -","1","0.5","","Ferreira Guimarães, Hellen; Lages Rodrigues, Bernardo","Multipolar model and Hirshfeld atom refinement of tetraaquabis(hydrogenmaleato)iron(II).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625003403","","","","","","0.02","0.019","","","","0.023","","","","","","1.157","","","","has coordinates","299627","2025-05-13","01:46:51",""
"2312855","5.1748","0.0005","5.1748","0.0005","22.112","0.003","90","","90","","90","","592.13","0.11","296.15","","296.15","","","","","","","","","5","I 4/m m m","-I 4 2","139","","","","- C4 H16 Cl4 Mn N2 -","- C4 H6 Cl4 Mn N2 -","- C8 H12 Cl8 Mn2 N4 -","2","0.0625","","Jakhi, Shatakshi S.; Dhanetwal, Meenal; Reddy, V. Raghavendra; Hathwar, Venkatesha R.","Effect of the transition metal on the structure and order-disorder phase transition in layered hybrid metal halides (CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>)<sub>2</sub>[MCl<sub>4</sub>] (M = Mn and Co).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625002719","","","0.71073","MoKα","","0.0365","0.0365","","","0.0919","0.0919","","","","","","1.189","","","","has coordinates,has Fobs","299862","2025-05-29","02:17:03",""
"2312856","7.3088","0.0003","7.1675","0.0003","22.1136","0.001","90","","90","","90","","1158.44","0.09","150","2","150","2","","","","","","","","5","P b c a","-P 2ac 2ab","61","","","","- C4 H16 Cl4 Mn N2 -","- C4 H16 Cl4 Mn N2 -","- C16 H64 Cl16 Mn4 N8 -","4","0.5","","Jakhi, Shatakshi S.; Dhanetwal, Meenal; Reddy, V. Raghavendra; Hathwar, Venkatesha R.","Effect of the transition metal on the structure and order-disorder phase transition in layered hybrid metal halides (CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>)<sub>2</sub>[MCl<sub>4</sub>] (M = Mn and Co).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625002719","","","0.71073","MoKα","","0.0305","0.0285","","","0.0749","0.0757","","","","","","1.221","","","","has coordinates,has Fobs","299862","2025-05-29","02:17:05",""
"2312857","10.0173","0.0005","7.4027","0.0004","17.5837","0.0008","90","","90","","90","","1303.92","0.11","296.15","","296.15","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C4 H16 Cl4 Co N2 -","- C4 H7 Cl4 Co N2 -","- C16 H28 Cl16 Co4 N8 -","4","0.5","","Jakhi, Shatakshi S.; Dhanetwal, Meenal; Reddy, V. Raghavendra; Hathwar, Venkatesha R.","Effect of the transition metal on the structure and order-disorder phase transition in layered hybrid metal halides (CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>)<sub>2</sub>[MCl<sub>4</sub>] (M = Mn and Co).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625002719","","","0.71073","MoKα","","0.0864","0.0619","","","0.1861","0.2077","","","","","","1.045","","","","has coordinates,has disorder,has Fobs","299862","2025-05-29","02:17:11",""
"2312858","9.7066","0.0006","7.6312","0.0005","16.9019","0.0011","90","","90","","90","","1251.97","0.14","150","2","150","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C4 H16 Cl4 Co N2 -","- C4 H16 Cl4 Co N2 -","- C16 H64 Cl16 Co4 N8 -","4","1","","Jakhi, Shatakshi S.; Dhanetwal, Meenal; Reddy, V. Raghavendra; Hathwar, Venkatesha R.","Effect of the transition metal on the structure and order-disorder phase transition in layered hybrid metal halides (CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>)<sub>2</sub>[MCl<sub>4</sub>] (M = Mn and Co).","Acta crystallographica Section B, Structural science, crystal engineering and materials","2025","81","3","","","10.1107/S2052520625002719","","","0.71073","MoKα","","0.0251","0.0214","","","0.0414","0.0427","","","","","","1.102","","","","has coordinates,has Fobs","299862","2025-05-29","02:17:13",""