# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-30T16:08:02+02:00
# 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 'International journal of molecular sciences') 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
"1543845","21.859","0.004","10.0395","0.0018","20.683","0.004","90","","114.307","0.002","90","","4136.6","1.3","93","","93","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C60 H116 Mo8 N8 O26 -","- C60 H116 Mo8 N8 O26 -","- C120 H232 Mo16 N16 O52 -","2","0.5","","Kobayashi, Jun; Kawahara, Ryosuke; Uchida, Sayaka; Koguchi, Shinichi; Ito, Takeru","Conductive Hybrid Crystal Composed from Polyoxomolybdate and Deprotonatable Ionic-Liquid Surfactant.","International journal of molecular sciences","2016","17","7","994","","10.3390/ijms17070994","","","0.71075","MoKα","","0.0579","0.0422","","","0.1063","0.1292","","","","","","1.203","","","","has coordinates","185027","2020-10-21","18:00:00",""
"1548719","9.0668","0.0004","10.6056","0.0005","10.7678","0.0005","71.159","0.004","77.492","0.004","82.891","0.004","955.06","0.08","","","123","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H19 N O3 -","- C24 H19 N O3 -","- C48 H38 N2 O6 -","2","1","","Agnieszka Skotnicka; Erkki Kolehmainen; Przemyslaw Czelen; Arto Valkonen; Ryszard Gawinecki","Synthesis and Structural Characterization of Substituted 2-Phenacylbenzoxazoles","International Journal of Molecular Sciences","2013","14","","4444","4460","10.3390/ijms14034444","","x-ray","1.54184","CuKα","","0.0486","0.0384","","","0.0938","0.102","","","","","","1.048","","","","has coordinates","205368","2020-10-21","18:00:00",""
"1548720","8.2713","0.0003","11.0619","0.0004","11.1918","0.0004","108.347","0.003","104.143","0.003","93.746","0.003","931.17","0.06","","","123","","","","","","","","","4","P -1","-P 1","2","","","","- C24 H19 N O3 -","- C24 H19 N O3 -","- C48 H38 N2 O6 -","2","1","","Agnieszka Skotnicka; Erkki Kolehmainen; Przemyslaw Czelen; Arto Valkonen; Ryszard Gawinecki","Synthesis and Structural Characterization of Substituted 2-Phenacylbenzoxazoles","International Journal of Molecular Sciences","2013","14","","4444","4460","10.3390/ijms14034444","","x-ray","1.54184","CuKα","","0.0428","0.0383","","","0.0988","0.1027","","","","","","1.022","","","","has coordinates","205369","2020-10-21","18:00:00",""
"1567599","11.6247","0.0001","17.1959","0.0001","8.2511","0.0001","90","","109.867","0.001","90","","1551.21","0.03","100","1","100","1","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H20 Cl N3 S -","- C16 H20 Cl N3 S -","- C64 H80 Cl4 N12 S4 -","4","1","","Pivovarova, Ekaterina; Climova, Alina; Świątkowski, Marcin; Staszewski, Marek; Walczyński, Krzysztof; Dzięgielewski, Marek; Bauer, Marta; Kamysz, Wojciech; Krześlak, Anna; Jóźwiak, Paweł; Czylkowska, Agnieszka","Synthesis and Biological Evaluation of Thiazole-Based Derivatives with Potential against Breast Cancer and Antimicrobial Agents","International Journal of Molecular Sciences","2022","23","17","9844","","10.3390/ijms23179844","","x-ray","1.54184","CuKα","","0.0256","0.0241","","","0.061","0.0618","","","","","","1.048","","","","has coordinates","277703","2022-09-07","01:53:26",""
"1568596","15.632","0.001","25.5634","0.0015","12.2766","0.0008","90","","90","","90","","4905.8","0.5","150","2","150","2","","","","","","","","7","C 2 2 21","C 2c 2","20","","","","- C27 H36 Br2 Mo5 N18 O2 Se5 -","- C27 H28 Br2 Mo5 N18 O2 Se5 -","- C108 H112 Br8 Mo20 N72 O8 Se20 -","4","0.5","","Savina, Iulia V.; Ivanov, Anton A.; Evtushok, Darya V.; Gayfulin, Yakov M.; Komarovskikh, Andrey Y.; Syrokvashin, Mikhail M.; Ivanova, Mariia N.; Asanov, Igor P.; Eltsov, Ilia V.; Kuratieva, Natalia V.; Mironov, Yuri V.; Shestopalov, Michael A.","Unusual Square Pyramidal Chalcogenide Mo<sub>5</sub> Cluster with Bridging Pyrazolate-Ligands.","International journal of molecular sciences","2023","24","4","3440","","10.3390/ijms24043440","","x-ray","0.71073","MoKα","","0.0462","0.0331","","","0.0814","0.0852","","","","","","1.064","","","","has coordinates,has disorder","281631","2023-03-05","14:52:02",""
"1568597","15.6443","0.0004","15.6443","0.0004","11.3058","0.0002","90","","90","","90","","2767.03","0.11","150","2","150","2","","","","","","","","6","P 4/n :2","-P 4a","85","","","","- C39 H48 Br Mo5 N26 Se5 -","- C39 H44 Br Mo5 N26 Se5 -","- C78 H88 Br2 Mo10 N52 Se10 -","2","0.25","","Savina, Iulia V.; Ivanov, Anton A.; Evtushok, Darya V.; Gayfulin, Yakov M.; Komarovskikh, Andrey Y.; Syrokvashin, Mikhail M.; Ivanova, Mariia N.; Asanov, Igor P.; Eltsov, Ilia V.; Kuratieva, Natalia V.; Mironov, Yuri V.; Shestopalov, Michael A.","Unusual Square Pyramidal Chalcogenide Mo<sub>5</sub> Cluster with Bridging Pyrazolate-Ligands.","International journal of molecular sciences","2023","24","4","3440","","10.3390/ijms24043440","","x-ray","0.71073","MoKα","","0.0233","0.0197","","","0.0493","0.0506","","","","","","1.053","","","","has coordinates","281632","2023-03-05","14:52:37",""
"1569045","6.111","0.004","5.467","0.003","5.114","0.002","90","","114.68","0.07","90","","155.25","0.17","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 Cu O4 -","- C2 Cu O4 -","- C4 Cu2 O8 -","2","0.5","","Kornyakov, Ilya V.; Gurzhiy, Vladislav V.; Kuz'mina, Mariya A.; Krzhizhanovskaya, Maria G.; Chukanov, Nikita V.; Chislov, Mikhail V.; Korneev, Anatolii V.; Izatulina, Alina R.","Crystal Chemistry of the Copper Oxalate Biomineral Moolooite: The First Single-Crystal X-ray Diffraction Studies and Thermal Behavior.","International journal of molecular sciences","2023","24","7","6786","","10.3390/ijms24076786","","","0.71073","MoKα","","0.1757","0.1325","","","0.369","0.3923","","","","","","1.229","","","","has coordinates","283530","2023-05-05","19:59:28",""
"1569046","5.601","0.002","5.415","0.003","2.5553","0.0008","90","","90","","90","","77.5","0.06","296","2","296","2","","","","","","","","3","P n n m","-P 2 2n","58","","","","- C2 Cu O4 -","- C2 Cu O4 -","- C2 Cu O4 -","1","0.125","","Kornyakov, Ilya V.; Gurzhiy, Vladislav V.; Kuz'mina, Mariya A.; Krzhizhanovskaya, Maria G.; Chukanov, Nikita V.; Chislov, Mikhail V.; Korneev, Anatolii V.; Izatulina, Alina R.","Crystal Chemistry of the Copper Oxalate Biomineral Moolooite: The First Single-Crystal X-ray Diffraction Studies and Thermal Behavior.","International journal of molecular sciences","2023","24","7","6786","","10.3390/ijms24076786","","x-ray","0.71073","MoKα","","0.0905","0.0726","","","0.1854","0.2027","","","","","","1.135","","","","has coordinates,has disorder","283531","2023-05-05","19:59:45",""
"1569047","5.607","0.002","5.428","0.002","2.5579","0.0007","90","","90","","90","","77.85","0.05","296","2","296","2","","","","","","","","3","P n n m","-P 2 2n","58","","","","- C2 Cu O4 -","- C2 Cu O4 -","- C2 Cu O4 -","1","0.125","","Kornyakov, Ilya V.; Gurzhiy, Vladislav V.; Kuz'mina, Mariya A.; Krzhizhanovskaya, Maria G.; Chukanov, Nikita V.; Chislov, Mikhail V.; Korneev, Anatolii V.; Izatulina, Alina R.","Crystal Chemistry of the Copper Oxalate Biomineral Moolooite: The First Single-Crystal X-ray Diffraction Studies and Thermal Behavior.","International journal of molecular sciences","2023","24","7","6786","","10.3390/ijms24076786","","x-ray","0.71073","MoKα","","0.0994","0.081","","","0.2135","0.258","","","","","","1.207","","","","has coordinates","283532","2023-05-05","19:59:58",""
"1569048","6.147","0.003","5.433","0.002","5.1173","0.0018","90","","114.51","0.05","90","","155.5","0.13","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C2 Cu O4 -","- C2 Cu O4 -","- C4 Cu2 O8 -","2","0.5","","Kornyakov, Ilya V.; Gurzhiy, Vladislav V.; Kuz'mina, Mariya A.; Krzhizhanovskaya, Maria G.; Chukanov, Nikita V.; Chislov, Mikhail V.; Korneev, Anatolii V.; Izatulina, Alina R.","Crystal Chemistry of the Copper Oxalate Biomineral Moolooite: The First Single-Crystal X-ray Diffraction Studies and Thermal Behavior.","International journal of molecular sciences","2023","24","7","6786","","10.3390/ijms24076786","","x-ray","0.71073","MoKα","","0.1334","0.0958","","","0.2519","0.2706","","","","","","1.27","","","","has coordinates","283533","2023-05-05","20:00:14",""
"1569280","16.1779","0.0004","3.8873","0.0001","16.1804","0.0004","90","","119.312","0.003","90","","887.28","0.05","100","0.1","100.15","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 Br2 N4 S2 -","- C6 Br2 N4 S2 -","- C24 Br8 N16 S8 -","4","1","","Chmovzh, Timofey N.; Alekhina, Daria A.; Kudryashev, Timofey A.; Aysin, Rinat R.; Korlyukov, Alexander A.; Rakitin, Oleg A.","Benzo[1,2-<i>d</i>:4,5-<i>d</i>']bis([1,2,3]thiadiazole) and Its Bromo Derivatives: Molecular Structure and Reactivity.","International journal of molecular sciences","2023","24","10","8835","","10.3390/ijms24108835","","","0.71073","MoKα","","0.0392","0.039","","","0.1055","0.1057","","","","","","1.061","","","","has coordinates","284355","2023-06-05","20:53:04",""
"1569281","3.738","0.003","9.027","0.005","10.156","0.009","82.88","0.04","87.48","0.04","83.96","0.04","338","0.4","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C6 H2 N4 S2 -","- C6 H2 N4 S2 -","- C12 H4 N8 S4 -","2","1","","Chmovzh, Timofey N.; Alekhina, Daria A.; Kudryashev, Timofey A.; Aysin, Rinat R.; Korlyukov, Alexander A.; Rakitin, Oleg A.","Benzo[1,2-<i>d</i>:4,5-<i>d</i>']bis([1,2,3]thiadiazole) and Its Bromo Derivatives: Molecular Structure and Reactivity.","International journal of molecular sciences","2023","24","10","8835","","10.3390/ijms24108835","","x-ray","0.71073","MoKα","","0.0392","0.0361","","","0.086","0.0881","","","","","","1.092","","","","has coordinates","284356","2023-06-05","20:53:28",""
"1569282","12.5976","0.0003","9.2941","0.0002","6.9912","0.0002","90","","103.562","0.003","90","","795.73","0.04","99.97","0.18","99.97","0.18","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C6 H Br N4 S2 -","- C6 H Br N4 S2 -","- C24 H4 Br4 N16 S8 -","4","1","","Chmovzh, Timofey N.; Alekhina, Daria A.; Kudryashev, Timofey A.; Aysin, Rinat R.; Korlyukov, Alexander A.; Rakitin, Oleg A.","Benzo[1,2-<i>d</i>:4,5-<i>d</i>']bis([1,2,3]thiadiazole) and Its Bromo Derivatives: Molecular Structure and Reactivity.","International journal of molecular sciences","2023","24","10","8835","","10.3390/ijms24108835","","x-ray","0.71073","MoKα","","0.0361","0.0286","","","0.0653","0.0675","","","","","","1.038","","","","has coordinates","284357","2023-06-05","20:53:51",""
"1571394","10.1298","0.0006","10.14","0.0006","24.4558","0.0013","84.557","0.005","85.566","0.005","78.612","0.005","2447","0.2","100","","100","","","","","","","","","3","P -1","-P 1","2","","","","- C56 H90 Si -","- C56 H90 Si -","- C112 H180 Si2 -","2","1","","Mochihara, Kazuki; Morimoto, Tatsuto; Ota, Kei; Marumoto, Shinsuke; Hashizume, Daisuke; Matsuo, Tsukasa","Approach to the “Missing” Diarylsilylene: Formation, Characterization, and Intramolecular C–H Bond Activation of Blue Diarylsilylenes with Bulky Rind Groups","International Journal of Molecular Sciences","2024","25","7","3761","","10.3390/ijms25073761","","x-ray","0.71073","MoKα","","0.1496","0.0768","","","0.163","0.1914","","","","","","1.023","","","","has coordinates","291085","2024-04-05","11:49:03",""
"1571395","32.72","0.007","18.594","0.004","16.662","0.004","90","","104.756","0.003","90","","9803","4","100","","100","","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C56 H90 Si -","- C56 H90 Si -","- C448 H720 Si8 -","8","1","","Mochihara, Kazuki; Morimoto, Tatsuto; Ota, Kei; Marumoto, Shinsuke; Hashizume, Daisuke; Matsuo, Tsukasa","Approach to the “Missing” Diarylsilylene: Formation, Characterization, and Intramolecular C–H Bond Activation of Blue Diarylsilylenes with Bulky Rind Groups","International Journal of Molecular Sciences","2024","25","7","3761","","10.3390/ijms25073761","","","0.71073","MoKα","","0.0969","0.0757","","","0.1704","0.1823","","","","","","1.098","","","","has coordinates,has disorder","291086","2024-04-05","11:49:26",""
"1571396","12.9236","0.0003","18.9633","0.0004","20.6577","0.0005","90","","102.518","0.002","90","","4942.3","0.2","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C56 H92 O Si -","- C56 H92 O Si -","- C224 H368 O4 Si4 -","4","1","","Mochihara, Kazuki; Morimoto, Tatsuto; Ota, Kei; Marumoto, Shinsuke; Hashizume, Daisuke; Matsuo, Tsukasa","Approach to the “Missing” Diarylsilylene: Formation, Characterization, and Intramolecular C–H Bond Activation of Blue Diarylsilylenes with Bulky Rind Groups","International Journal of Molecular Sciences","2024","25","7","3761","","10.3390/ijms25073761","","","0.71073","MoKα","","0.0657","0.0455","","","0.107","0.1147","","","","","","1.048","","","","has coordinates,has disorder","291087","2024-04-05","11:49:47",""