# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-08T12:00:30+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 Applied Crystallography') AND volume = 42 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
"2300209","5.857","0.004","24.105","0.003","14.069","0.004","90","","93.15","0.04","90","","1983.3","1.5","294","2","","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C46 H42 Fe O12 -","- C46 H42 Fe O12 -","- C92 H84 Fe2 O24 -","2","1","DD5042","Okabe, Takashi; Nakazaki, Keisuke; Igaue, Tsuyoshi; Nakamura, Naotake; Donnio, Bertrand; Guillon, Daniel; Gallani, Jean-Louis","Synthesis and physical properties of ferrocene derivatives. XXI. Crystal structure of a liquid crystalline ferrocene derivative, 1,1'-bis[3-[4-(4-methoxyphenoxycarbonyl)phenoxy]propyloxycarbonyl]ferrocene","Journal of Applied Crystallography","2009","42","1","63","68","10.1107/S0021889808042039","","","1.54178","CuKα","","","0.0382","","","","0.0983","","","","","","1.052","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300210","6.316","0.005","14.541","0.003","10.116","0.002","90","","109","0.3","90","","878.4","1.7","293","","293","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H2 Ca O5 -","- C2 H2 Ca O5 -","- C16 H16 Ca8 O40 -","8","2","FE5046","Daudon, Michel; Bazin, Dominique; André, Gilles; Jungers, Paul; Cousson, Alain; Chevallier, Pierre; Véron, Emmanuel; Matzen, Guy","Examination of whewellite kidney stones by scanning electron microscopy and powder neutron diffraction techniques","Journal of Applied Crystallography","2009","42","1","109","115","10.1107/S0021889808041277","","neutron","0.8302","neutron","","0.0737","0.0737","","0.0794","0.0794","0.0794","","","","","","1.1046","","","","has coordinates,has Fobs","223448","2020-10-21","18:00:00",""
"2300211","10.255","0.0002","6.6465","0.0002","12.3626","0.0004","90","","102.422","0.001","90","","822.91","0.04","293","2","293","2","","","","","","","","3","I 1 2/a 1","-I 2ya","15","","","","- Lu2 O5 Si -","- Lu2 O5 Si -","- Lu16 O40 Si8 -","8","1","KO5080","Cong, Hengjiang; Zhang, Huaijin; Wang, Jiyang; Yu, Wentao; Fan, Jiandong; Cheng, Xiufeng; Sun, Shangqian; Zhang, Jian; Lu, Qingming; Jiang, Chunjian; Boughton, Robert I.","Structural and thermal properties of the monoclinic Lu~2~SiO~5~ single crystal: evaluation as a new laser matrix","Journal of Applied Crystallography","2009","42","2","284","294","10.1107/S0021889809004269","","","0.71073","MoKα","","0.0311","0.0295","","","0.0713","0.0722","","","","","","1.168","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300212","14.6696","0.0007","7.889","0.0003","10.7287","0.0003","90","","99.427","0.002","90","","1224.85","0.08","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300213","14.6712","0.0007","7.8893","0.0003","10.7288","0.0003","90","","99.428","0.002","90","","1225.05","0.08","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300214","14.6662","0.0009","7.8879","0.0004","10.7275","0.0004","90","","99.432","0.003","90","","1224.23","0.11","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300215","14.6689","0.0009","7.8884","0.0003","10.728","0.0004","90","","99.429","0.003","90","","1224.61","0.1","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300216","14.6682","0.0008","7.8889","0.0004","10.7276","0.0004","90","","99.437","0.003","90","","1224.55","0.1","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300217","14.6636","0.0017","7.8871","0.0007","10.7244","0.0009","90","","99.417","0.006","90","","1223.6","0.2","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300218","14.6703","0.0006","7.889","0.0003","10.7282","0.0003","90","","99.429","0.002","90","","1224.84","0.08","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300219","14.6698","0.0008","7.8878","0.0003","10.7265","0.0004","90","","99.432","0.003","90","","1224.41","0.1","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300220","14.499","0.003","7.7576","0.0011","10.6203","0.0017","90","","99.741","0.012","90","","1177.3","0.4","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300221","14.6706","0.0009","7.8885","0.0004","10.7284","0.0005","90","","99.426","0.004","90","","1224.81","0.11","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300222","14.6655","0.0016","7.8817","0.0008","10.724","0.0009","90","","99.427","0.006","90","","1222.8","0.2","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300223","14.494","0.003","7.7528","0.0011","10.6655","0.0018","90","","99.875","0.01","90","","1180.7","0.4","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300224","14.673","0.0011","7.8892","0.0006","10.7316","0.0006","90","","99.436","0.005","90","","1225.45","0.15","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300225","14.669","0.002","7.8804","0.0011","10.7272","0.0012","90","","99.439","0.008","90","","1223.3","0.3","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300226","14.528","0.004","7.7695","0.0019","10.691","0.003","90","","99.89","0.017","90","","1188.8","0.6","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300227","14.67","0.002","7.8886","0.0012","10.7304","0.0014","90","","99.43","0.011","90","","1225","0.3","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300228","14.683","0.004","7.86","0.002","10.729","0.002","90","","99.456","0.018","90","","1221.4","0.5","","","","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","ibuprofen","","","- C13 H18 O2 -","- C13 H18 O2 -","- C52 H72 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","208163","2020-10-21","18:00:00",""
"2300229","12.88606","0.00018","9.38115","0.00012","7.10099","0.0001","90","","115.701","0.0008","90","","773.484","0.019","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300230","12.88559","0.00019","9.38013","0.00012","7.10096","0.0001","90","","115.7","0.0009","90","","773.38","0.02","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300231","12.8865","0.0002","9.3822","0.00017","7.10147","0.00014","90","","115.702","0.0011","90","","773.65","0.03","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300232","12.89","0.00019","9.38466","0.00013","7.10325","0.00011","90","","115.702","0.0009","90","","774.26","0.02","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300233","12.8863","0.0002","9.38162","0.00015","7.10158","0.00013","90","","115.701","0.0011","90","","773.61","0.02","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300234","12.8871","0.0004","9.3824","0.0003","7.1018","0.0003","90","","115.703","0.002","90","","773.73","0.05","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300235","12.8905","0.0002","9.38488","0.00016","7.10342","0.00013","90","","115.701","0.0011","90","","774.32","0.03","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300236","12.887","0.0003","9.3819","0.0002","7.1015","0.00017","90","","115.701","0.0014","90","","773.66","0.03","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300237","12.8858","0.0006","9.3812","0.0004","7.1013","0.0004","90","","115.703","0.003","90","","773.5","0.07","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300238","12.889","0.0002","9.38347","0.00017","7.10271","0.00014","90","","115.702","0.0011","90","","774.04","0.03","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300239","12.8856","0.0003","9.3812","0.0002","7.10114","0.00018","90","","115.697","0.0015","90","","773.5","0.04","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300240","12.8844","0.0016","9.3824","0.0012","7.1025","0.001","90","","115.709","0.008","90","","773.6","0.18","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300241","12.8887","0.0004","9.384","0.0003","7.1025","0.0002","90","","115.702","0.002","90","","774.05","0.04","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300242","12.8869","0.0006","9.3833","0.0004","7.1022","0.0004","90","","115.706","0.003","90","","773.82","0.06","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300243","12.656","0.005","9.564","0.003","7.236","0.002","90","","117.1","0.02","90","","779.7","0.5","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300244","12.885","0.002","9.3862","0.0015","7.1008","0.0014","90","","115.714","0.014","90","","773.8","0.3","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300245","12.864","0.008","9.354","0.005","7.104","0.006","90","","115.83","0.05","90","","769.4","1","","","","","","","","","","","","4","P 1 21/a 1","-P 2yab","14","acetaminophen","","","- C8 H9 N O2 -","- C8 H9 N O2 -","- C32 H36 N4 O8 -","4","1","DB5058","Stone, Kevin H.; Lapidus, Saul H.; Stephens, Peter W.","Implementation and use of robust refinement in powder diffraction in the presence of impurities","Journal of Applied Crystallography","2009","42","3","385","391","10.1107/S0021889809008450","","","0.698291","","","","","","","","","","","","","","","","","","has coordinates","209310","2020-10-21","18:00:00",""
"2300246","10.202","0.006","5.918","0.003","4.709","0.002","90","","90","","90","","284.3","0.3","243.1","","","","","","","","","","","4","P n m a","-P 2ac 2n","62","","","","- Co Li O4 P -","- Co Li O4 P -","- Co4 Li4 O16 P4 -","4","0.5","","Kimura, Tsunehisa; Chang, Chengkang; Kimura, Fumiko; Maeyama, Masataka","The pseudo-single-crystal method: a third approach to crystal structure determination","Journal of Applied Crystallography","2009","42","3","535","537","10.1107/S0021889809013430","","","0.71075","MoKα","","","0.0659","","","","0.168","","","","","","1.116","","","","has coordinates","176435","2020-10-21","18:00:00",""
"2300247","7.78366","0.00009","6.72568","0.00007","6.07443","0.00008","90","","102.104","0.001","90","","310.929","0.006","","","","","","","","","","","","0","P 1 21/n 1","-P 2yn","14","","","","?","","","2","0.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","297435","2025-01-23","15:37:50",""
"2300248","18.8679","0.0002","6.94772","0.00009","6.85885","0.0001","90","","90","","90","","899.12","0.02","","","","","","","","","","","","0","P b c a","-P 2ac 2ab","61","","","","?","","","4","0.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","297435","2025-01-23","15:37:50",""
"2300249","12.87078","0.00012","12.87078","","6.1827","0.0001","90","","90","","120","","886.99","0.017","","","","","","","","","","","","2","R -3 :H","-R 3","148","","","","- D2 O -","- D2 O -","- D72 O36 -","36","2","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300250","4.03702","0.00012","4.03702","","4.03702","","90","","90","","90","","65.793","0.002","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Al -","- Al -","- Al4 -","4","0.0208333","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300251","6.6748","0.0003","6.67484","","6.6838","0.0006","90","","90","","90","","297.78","0.03","","","","","","","","","","","","2","P 41 21 2","P 4abw 2nw","92","","","","- D2 O -","- D2 O -","- D24 O12 -","12","1.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300252","2.9016","0.0003","2.90156","","2.83867","0.00012","90","","90","","120","","20.697","0.002","","","","","","","","","","","","2","P -6 m 2","P -6 2","187","","","","- C W -","- C W -","- C W -","1","0.0833333","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300253","12.5626","0.0011","6.6513","0.0003","6.3788","0.0003","90","","90","","90","","533","0.06","","","","","","","","","","","","0","P n c n","-P 2ab 2n","52","","","","?","","","4","0.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","297435","2025-01-23","15:37:50",""
"2300254","12.8396","0.001","12.8396","","6.1628","0.0007","90","","90","","120","","879.86","0.12","","","","","","","","","","","","2","R -3 :H","-R 3","148","","","","- D2 O -","- D2 O -","- D72 O36 -","36","2","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300255","6.186","0.0008","6.186","","5.7157","0.0016","90","","90","","90","","218.72","0.07","","","","","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- D10 O5 -","- D10 O5 -","- D20 O10 -","2","0.125","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","201980","2020-10-21","18:00:00",""
"2300256","4.9108","0.0002","4.91075","","4.91075","","90","","90","","90","","118.426","0.005","","","","","","","","","","","","1","F m -3 m","-F 4 2 3","225","","","","- Pb -","- Pb -","- Pb4 -","4","0.0208333","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300257","8.15","","8.15","","4","","90","","90","","90","","265.69","","","","","","","","","","","","","0","I -4 2 d","","","","","","?","","","8","0.5","","Fortes, A. D.; Wood, I. G.; Vočadlo, L.; Knight, K. S.; Marshall, W. G.; Tucker, M. G.; Fernandez-Alonso, F.","Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2GPa","Journal of Applied Crystallography","2009","42","5","846","866","10.1107/S0021889809027897","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","297435","2025-01-23","15:37:50",""
"2300258","6.28689","0.00013","15.2131","0.0004","6.52996","0.00014","90","","127.43","0.0008","90","","495.95","0.02","300","","","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","Gypsum","","","- Ca H4 O6 S -","- Ca H4 O6 S -","- Ca4 H16 O24 S4 -","4","0.5","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Neutron powder diffraction in materials with incoherent scattering: an illustration of Rietveld refinement quality from nondeuterated gypsum","Journal of Applied Crystallography","2009","42","6","1176","1188","10.1107/S0021889809043210","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300259","5.68021","0.00013","15.2139","0.0004","6.53032","0.00015","90","","118.484","0.0012","90","","496.03","0.02","","","","","","","","","","","","4","I 1 2/c 1","-I 2yc","15","","","","- Ca H4 O6 S -","- Ca H4 O6 S -","- Ca4 H16 O24 S4 -","4","0.5","","Henry, Paul F.; Weller, Mark T.; Wilson, Chick C.","Neutron powder diffraction in materials with incoherent scattering: an illustration of Rietveld refinement quality from nondeuterated gypsum","Journal of Applied Crystallography","2009","42","6","1176","1188","10.1107/S0021889809043210","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","176809","2020-10-21","18:00:00",""
"2300260","11.0232","0.00007","7.66076","0.00006","7.59127","0.00006","90","","90","","90","","641.053","0.008","4.2","","","","","","","","","","Aldrich ND3 (99 atom % D), Aldrich CD3OD (99.8 atom % D)","4","P b c a","-P 2ac 2ab","61","methanol mono-ammoniate","methanol mono-ammoniate","","- C D7 N O -","- C D7 N O -","- C8 D56 N8 O8 -","8","1","","Fortes, A. D.; Wood, I. G.; Knight, K. S.","The crystal structure of perdeuterated methanol monoammoniate (CD~3~OD·ND~3~) determined from neutron powder diffraction data at 4.2 and 180K","Journal of Applied Crystallography","2009","42","6","1054","1061","10.1107/S0021889809035705","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300261","11.21169","0.00005","7.74663","0.00004","7.68077","0.00005","90","","90","","90","","667.096","0.006","180","","","","","","","","","","Aldrich ND3 (99 atom % D), Aldrich CD3OD (99.8 atom % D)","4","P b c a","-P 2ac 2ab","61","methanol mono-ammoniate","methanol mono-ammoniate","","- C D7 N O -","- C D7 N O -","- C8 D56 N8 O8 -","8","1","","Fortes, A. D.; Wood, I. G.; Knight, K. S.","The crystal structure of perdeuterated methanol monoammoniate (CD~3~OD·ND~3~) determined from neutron powder diffraction data at 4.2 and 180K","Journal of Applied Crystallography","2009","42","6","1054","1061","10.1107/S0021889809035705","powder diffraction","","","","","","","","","","","","","","","","","","","","has coordinates","301808","2025-08-19","18:56:14",""
"2300262","9.507","0.0001","9.9649","0.0001","11.0233","0.0001","94.182","0.001","100.118","0.001","91.432","0.001","1024.57","0.018","100","","120","","","","","","","","Prof. A. Florence; crystallisation from water","5","P -1","-P 1","2","","1-cyclopropyl-6-fiuoro-4-oxo-7-(1-piperazinyl)- 1,4-dihydroquinoline-3-carboxylic acid) hexahydrate","","- C17 H30 F N3 O9 -","- C17 H30 F N3 O9 -","- C34 H60 F2 N6 O18 -","2","1","HE5445","Dittrich, B.; Hübschle, C. B.; Holstein, J. J.; Fabbiani, F. P. A.","Towards extracting the charge density from normal-resolution data","Journal of Applied Crystallography","2009","42","6","1110","1121","10.1107/S0021889809034621","","","0.71073","MoKα","","0.0342","0.0195","","","","0.0229","","","","","","2.4309","","","","has coordinates,has Fobs","301808","2025-08-19","18:56:14",""
"2300263","12.872","0.001","19.576","0.001","6.948","0.001","90","0","90.55","0.05","90","0","1750.7","0.3","100","","100","","","","","","","","C. W. Dittrich; crystallisation from water","6","P 1 21/c 1","-P 2ybc","14","","1-cyclopropyl-6-fiuoro-4-oxo-7-(1-piperazinyl)- 1,4-dihydroquinoline-3-carboxylic acid) 1.4hydrate hydrochloride","","- C17 H21.8 Cl F N3 O4.4 -","- C17 H21.8 Cl F N3 O4.4 -","- C68 H87.2 Cl4 F4 N12 O17.6 -","4","1","HE5445","Dittrich, B.; Hübschle, C. B.; Holstein, J. J.; Fabbiani, F. P. A.","Towards extracting the charge density from normal-resolution data","Journal of Applied Crystallography","2009","42","6","1110","1121","10.1107/S0021889809034621","","","0.766","Synchrotron","","0.0414","0.0382","","","","0.0503","","","","","","2.7692","","","","has coordinates","301808","2025-08-19","18:56:14",""