# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T19:47:26+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 'IUCrJ') AND volume = 5 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"1548112","3.7833","0.0003","7.6139","0.0007","20.1473","0.0018","90","","92.131","0.007","90","","579.96","0.09","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 Cd Cl2 N4 O2 -","- C8 H8 Cd Cl2 N4 O2 -","- C16 H16 Cd2 Cl4 N8 O4 -","2","0.5","LQ5009","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0492","0.047","","","0.1074","0.108","","","","","","1.532","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548113","3.9043","0.0002","7.718","0.0005","20.6142","0.0014","90","","92.442","0.005","90","","620.61","0.07","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 Br2 Cd N4 O2 -","- C8 H8 Br2 Cd N4 O2 -","- C16 H16 Br4 Cd2 N8 O4 -","2","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0397","0.0384","","","0.0989","0.0993","","","","","","1.377","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548114","4.1497","0.0002","7.8783","0.0004","21.0091","0.0014","90","","92.551","0.004","90","","686.16","0.07","296","2","296","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 Cd I2 N4 O2 -","- C8 H8 Cd I2 N4 O2 -","- C16 H16 Cd2 I4 N8 O4 -","2","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0275","0.0254","","","0.0574","0.0584","","","","","","1.187","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548115","3.884","0.0003","23.164","0.002","7.0359","0.0008","90","","93.712","0.009","90","","631.68","0.1","296","2","296","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C8 H8 Br2 Cd N4 O2 -","- C8 H8 Br2 Cd N4 O2 -","- C16 H16 Br4 Cd2 N8 O4 -","2","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.055","0.0445","","","0.0962","0.1012","","","","","","1.147","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548116","4.0953","0.0003","7.8089","0.0006","21.7078","0.0013","90","","92.307","0.006","90","","693.65","0.08","200","2","200","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 Cd I2 N4 O2 -","- C8 H8 Cd I2 N4 O2 -","- C16 H16 Cd2 I4 N8 O4 -","2","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0556","0.0501","","","0.1437","0.1491","","","","","","1.171","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548117","18.259","0.0012","3.867","0.0002","24.2737","0.0018","90","","95.491","0.006","90","","1706.04","0.19","150","2","150","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C16 H12 Br2 Cd N4 O2 -","- C16 H12 Br2 Cd N4 O2 -","- C64 H48 Br8 Cd4 N16 O8 -","4","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.069","0.0551","","","0.1629","0.1769","","","","","","1.076","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548118","19.7099","0.0005","6.8535","0.0002","13.631","0.0004","90","","98.052","0.003","90","","1823.15","0.09","296","2","296","2","","","","","","","","6","I 1 2/a 1","-I 2ya","15","","","","- C16 H12 Cd I2 N4 O2 -","- C16 H12 Cd I2 N4 O2 -","- C64 H48 Cd4 I8 N16 O8 -","4","0.5","","Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara","Building inorganic supramolecular architectures using principles adopted from the organic solid state","IUCrJ","2018","5","1","","","10.1107/S2052252517015494","","","0.71073","MoKα","","0.0431","0.0382","","","0.0936","0.098","","","","","","1.087","","","","has coordinates","203329","2020-10-21","18:00:00",""
"1548908","9.609","0.0017","9.609","0.0017","9.609","0.0017","94.46","0.03","94.46","0.03","94.46","0.03","878.7","0.3","293","2","293","2","","","","","","","","3","R -3 :R","-P 3*","148","","","","- Al O4 P -","- Al O4 P -","- Al6 O24 P6 -","6","1","SP5002","Tinti, Gemma; Fröjdh, Erik; van Genderen, Eric; Gruene, Tim; Schmitt, Bernd; de Winter, D. A. Matthijs; Weckhuysen, Bert M.; Abrahams, Jan Pieter","Electron crystallography with the EIGER detector","IUCrJ","2018","5","2","190","199","10.1107/S2052252518000945","","","0.02508","","","0.2532","0.2225","","","0.4999","0.5177","","","","","","1.304","","","","has coordinates","206765","2020-10-21","18:00:00",""
"1549161","7.4159","0.0016","19.318","0.004","7.3457","0.0016","90","","90","","90","","1052.3","0.4","120","","120","","","","","","","","","5","P n n m","-P 2 2n","58","","Catena(bis(mu3-dimethylmalonato-O,O',O'',O''')-(mu2-4,4'-bipyridine-N,N') -diaqua-dizinc(II))","","- C20 H24 N2 O10 Zn2 -","- C20 H24 N2 O10 Zn2 -","- C40 H48 N4 O20 Zn4 -","2","0.25","LQ5010","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.1021","0.0657","","","0.1305","0.1448","","","","","","1.043","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549162","8.2852","0.0011","10.4999","0.0014","21.684","0.003","90","","117.282","0.003","90","","1676.5","0.4","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Catena((mu-Dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethylene)- zinc(II) monohydrate)","","- C17 H18 N2 O5 Zn -","- C17 H18 N2 O5 Zn -","- C68 H72 N8 O20 Zn4 -","4","1","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0726","0.0512","","","0.0948","0.1013","","","","","","0.998","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549163","8.3","0.0017","10.4","0.002","19.74","0.004","90","","90","","90","","1704","0.6","100","","100","","","","","","","","","5","P n n a","-P 2a 2bc","52","","Catena((mu-Dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethylene-N,N')- zinc(II) (mu-Dimethylmalonato-O,O')(mu!4$-tetrakis(4- pyridyl)cyclobutane-N,N',N'',N''')- zinc(II) hydrate)","","- C17 H17 N2 O4.25 Zn -","- C17 H17 N2 O4.25 Zn -","- C68 H68 N8 O17 Zn4 -","4","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.9699","synchrotron","","0.1459","0.0934","","","0.1857","0.2141","","","","","","1.045","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549164","18.0211","0.0008","5.8795","0.0002","21.7192","0.0012","90","","113.89","0.001","90","","2104.1","0.17","150","2","150","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Catena(Bis(hydrogen dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethylene)- zinc(II))","","- C22 H24 N2 O8 Zn -","- C22 H24 N2 O8 Zn -","- C88 H96 N8 O32 Zn4 -","4","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0298","0.0264","","","0.0679","0.0689","","","","","","1.134","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549165","8.4434","0.0014","10.3811","0.0018","21.551","0.004","90","","115.928","0.004","90","","1698.8","0.5","120","0.2","120","0.2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Catena((mu-Dimethylmalonato-O,O')(mu-1,2-bis(4-pyridine)ethane)- zinc(II) monohydrate)","","- C17 H20 N2 O5 Zn -","- C17 H20 N2 O5 Zn -","- C68 H80 N8 O20 Zn4 -","4","1","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0908","0.0704","","","0.145","0.1528","","","","","","0.999","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549166","11.1832","0.0008","8.2422","0.0006","23.832","0.0017","90","","99.143","0.002","90","","2168.8","0.3","120","","120","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","Catena((mu-4,4'-bipyridine-N,N')-bis(4,4'-bipyridine)-bis(mu-diethylmalonato- O,O')-dizinc(II) dihydrate)","","- C22 H24 N3 O5 Zn -","- C22 H24 N3 O5 Zn -","- C88 H96 N12 O20 Zn4 -","4","1","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0808","0.0471","","","0.0891","0.1028","","","","","","1.013","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549167","22.6008","0.0012","11.4154","0.0006","17.1552","0.0009","90","","120.308","0.001","90","","3821.1","0.4","120","","120","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Catena((mu-4,4'-bipyridine-N,N')-tetraaqua-zinc(II) bis(hydrogen diethylmalonate) 4,4'-bipyridine dihydrate)","","- C34 H50 N4 O14 Zn -","- C34 H50 N4 O14 Zn -","- C136 H200 N16 O56 Zn4 -","4","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0381","0.0289","","","0.0708","0.0749","","","","","","1.021","","","","has coordinates","207159","2020-10-21","18:00:00",""
"1549168","9.8266","0.0005","22.0654","0.0012","22.1641","0.0011","90","","90","","90","","4805.8","0.4","120","","120","","","","","","","","","5","C m c m","-C 2c 2","63","","Catena((mu-1,2-bis(4-pyridine)ethylene-N,N')- (mu-diethylmalonato-O,O')-zinc(II) 1,2-bis(4-pyridine)ethylene solvate)","","- C22 H22.5 N2.5 O4 Zn -","- C22 H22.25 N2.5 O4 Zn -","- C176 H178 N20 O32 Zn8 -","8","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0768","0.0516","","","0.1293","0.1398","","","","","","1","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549169","9.845","0.008","22.082","0.017","21.905","0.017","90","","90","","90","","4762","6","120","2","120","2","","","","","","","","5","P b c n","-P 2n 2ab","60","","Catena(tris(mu-1,2-bis(4-pyridine)ethylene-N,N')-(mu-tetrakis(4-pyridyl) cyclobutane-N,N')-tetrakis(mu-diethylmalonato-O,O')-tetrazinc(II)","","- C22 H22.5 N2.5 O4 Zn -","- C22 H22.5 N2.5 O4 Zn -","- C176 H180 N20 O32 Zn8 -","8","1","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.235","0.1144","","","0.1887","0.2372","","","","","","1.008","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549170","22.881","0.002","6.8976","0.0006","14.1573","0.0012","90","","117.532","0.002","90","","1981.3","0.3","120","","120","","","","","","","","","5","C 1 2/m 1","-C 2y","12","","(1,2-Bis(4-pyridine)ethylene-N)-tetraaqua-zinc(II) bis(hydrogen diethylmalonate)","","- C38 H48 N4 O12 Zn -","- C38 H48 N4 O12 Zn -","- C76 H96 N8 O24 Zn2 -","2","0.25","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.0616","0.0518","","","0.1252","0.1315","","","","","","1.033","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549171","26.8028","0.0019","6.8933","0.0005","23.069","0.0017","90","","110.021","0.001","90","","4004.6","0.5","120","","120","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","Catena(1,2-Bis(4-pyridine)ethylene-N)-tetraaqua-zinc(II) (mu-tetrakis(4-pyridyl) cyclobutane-N,N')-tetraaqua-zinc(II) tetrakis(hydrogen diethylmalonate)","","- C38 H48 N4 O12 Zn -","- C38 H48 N4 O12 Zn -","- C152 H192 N16 O48 Zn4 -","4","0.5","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.095","0.0549","","","0.1497","0.1762","","","","","","1.033","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549172","24.662","0.003","37.18","0.005","8.7826","0.0012","90","","90","","90","","8053.1","1.8","120","","120","","","","","","","","","5","C 2 2 21","C 2c 2","20","","","","- C19 H22.75 N2 O4.38 Zn -","- C19 H22.75 N2 O4.375 Zn -","- C304 H364 N32 O70 Zn16 -","16","2","","Zorina-Tikhonova, Ekaterina N.; Chistyakov, Aleksandr S.; Kiskin, Mikhail A.; Sidorov, Aleksei A.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Voronova, Eugenia D.; Godovikov, Ivan A.; Korlyukov, Alexander A.; Eremenko, Igor L.; Vologzhanina, Anna V.","Exploitation of knowledge databases in the synthesis of zinc(II) malonates with photo-sensitive and photo-insensitive <i>N</i>,<i>N</i>'-containing linkers","IUCrJ","2018","5","3","","","10.1107/S2052252518001641","","","0.71073","MoKα","","0.1123","0.0646","","","0.1268","0.1497","","","","","","1.014","","","","has coordinates,has disorder","207159","2020-10-21","18:00:00",""
"1549175","43.822","0.009","5.689","0.001","48.331","0.01","90","","106.79","0.03","90","","11535","4","100","2","100","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C12 H8 S3 -","- C12 H8 S3 -","- C504 H336 S126 -","42","10.5","","Resel, Roland; Jones, Andrew O. F.; Schweicher, Guillaume; Fischer, Roland; Demitri, Nicola; Geerts, Yves Henri","Polymorphism of terthiophene with surface confinement","IUCrJ","2018","5","3","","","10.1107/S2052252518003949","","","0.7","Synchrotron","","0.0908","0.0631","","","0.1687","0.1909","","","","","","1.029","","","","has coordinates,has disorder","207192","2020-10-21","18:00:00",""
"1549229","10.8022","0.0002","13.9084","0.0002","14.6076","0.0003","115.284","0.001","109.088","0.002","90.525","0.001","1846.65","0.07","180","2","180","2","","","","","","","","5","P -1","-P 1","2","Triamterene, acetic acid and DMSO","Triamterenium acetate, DMSO solvate","","- C16 H21 N7 O3 S -","- C16 H21 N7 O3 S -","- C64 H84 N28 O12 S4 -","4","2","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.7107","MoKα","","0.0811","0.0466","","","0.1179","0.126","","","","","","0.935","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549230","13.5226","0.0007","14.9966","0.0007","10.6958","0.0005","90","","104.179","0.002","90","","2102.95","0.18","220","2","220","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","Triamterene, succinic acid and DMSO","Triamterenium succinate, DMSO solvate","","- C18 H23 N7 O5 S -","- C18 H23 N7 O5 S -","- C72 H92 N28 O20 S4 -","4","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.71073","MoKα","","0.0896","0.0364","","","0.0693","0.0735","","","","","","0.747","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549231","11.0286","0.0003","13.7429","0.0004","14.9742","0.0005","115.247","0.002","109.951","0.004","90.122","0.002","1900.25","0.12","180","2","180","2","","","","","","","","5","P -1","-P 1","2","Triamterene, adipic acid and DMSO","Triamterenium adipate, DMSO solvate","","- C34 H44 N14 O6 S2 -","- C34 H44 N14 O6 S2 -","- C68 H88 N28 O12 S4 -","2","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.71073","MoKα","","0.1007","0.0729","","","0.1727","0.1911","","","","","","1.022","","","","has coordinates,has disorder","207260","2020-10-21","18:00:00",""
"1549232","14.075","0.0005","14.8889","0.0006","19.635","0.002","86.408","0.002","88.142","0.003","71.702","0.002","3898.7","0.5","150","2","150","2","","","","","","","","5","P -1","-P 1","2","Triamterene, pimelic acid and DMSO","Triamterenium pimelate, DMSO solvate","","- C35 H46 N14 O6 S2 -","- C35 H46 N14 O6 S2 -","- C140 H184 N56 O24 S8 -","4","2","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.71073","MoKα","","0.2057","0.0788","","","0.1951","0.22","","","","","","0.945","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549233","15.0338","0.0003","11.5004","0.0002","24.396","0.0006","90","","104.539","0.001","90","","4082.87","0.15","180","2","180","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Triamterene, azelaic acid and DMSO","Triamterenium azelate, DMSO solvate","","- C37 H50 N14 O6 S2 -","- C37 H50 N14 O6 S2 -","- C148 H200 N56 O24 S8 -","4","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.7107","MoKα","","0.1039","0.0587","","","0.1461","0.1634","","","","","","1.033","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549234","14.8461","0.0002","12.3081","0.0003","21.285","0.0005","90","","105.176","0.001","90","","3753.71","0.14","180","2","180","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","Triamterene, nicotinic acid and DMSO","Triamterenium nicotinate, Triamterene and DMSO solvate","","- C34 H39 N15 O4 S2 -","- C34 H39 N15 O4 S2 -","- C136 H156 N60 O16 S8 -","4","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.7107","MoKα","","0.0925","0.0414","","","0.0803","0.0887","","","","","","0.897","","","","has coordinates","207260","2020-10-21","18:00:00",""
"1549235","11.2398","0.0003","13.2439","0.0003","15.4624","0.0004","113.595","0.002","103.527","0.003","91.977","0.002","2029.46","0.1","180","2","180","2","","","","","","","","5","P -1","-P 1","2","Triamterene and Ibuprofen salt, DMSO solvate","Triamterene and Ibuprofen, DMSO solvate","","- C39 H46 N14 O3 S -","- C39 H46 N14 O3 S -","- C78 H92 N28 O6 S2 -","2","1","","Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William","Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules","IUCrJ","2018","5","3","","","10.1107/S2052252518003317","","","0.71073","MoKα","","0.109","0.0737","","","0.1891","0.2145","","","","","","1.021","","","","has coordinates,has disorder","207260","2020-10-21","18:00:00",""
"1549267","9.3241","0.0008","9.5329","0.0008","12.0593","0.0014","83.218","0.008","66.653","0.007","80.098","0.007","967.99","0.17","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","5,6,10b-triazaacephenanthrylene","","- C26 H15 N5 O -","- C26 H15 N5 O -","- C52 H30 N10 O2 -","2","1","","Ostrowska, Katarzyna; Ceresoli, Davide; Stadnicka, Katarzyna; Gryl, Marlena; Cazzaniga, Marco; Soave, Raffaella; Musielak, Bogdan; Witek, Łukasz J.; Goszczycki, Piotr; Grolik, Jarosław; Turek, Andrzej M.","π‒π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene","IUCrJ","2018","5","3","","","10.1107/S2052252518001987","","","1.54184","CuKα","","0.122","0.0621","","","0.1407","0.1962","","","","","","1.047","","","","has coordinates","207406","2020-10-21","18:00:00",""
"1549268","9.2504","0.0005","9.4009","0.0008","11.9245","0.0006","84.147","0.006","67.347","0.005","81.113","0.006","944.47","0.11","119.9","0.1","119.9","0.1","","","","","","","","4","P -1","-P 1","2","","5,6,10b-triazaacephenanthrylene","","- C26 H15 N5 O -","- C26 H15 N5 O -","- C52 H30 N10 O2 -","2","1","","Ostrowska, Katarzyna; Ceresoli, Davide; Stadnicka, Katarzyna; Gryl, Marlena; Cazzaniga, Marco; Soave, Raffaella; Musielak, Bogdan; Witek, Łukasz J.; Goszczycki, Piotr; Grolik, Jarosław; Turek, Andrzej M.","π‒π-Induced aggregation and single-crystal fluorescence anisotropy of 5,6,10b-triazaacephenanthrylene","IUCrJ","2018","5","3","","","10.1107/S2052252518001987","","","1.54184","CuKα","","0.0916","0.0681","","","0.1844","0.217","","","","","","1.063","","","","has coordinates","207406","2020-10-21","18:00:00",""
"1549525","8.1481","0.0001","6.8774","0.0001","10.9947","0.0001","90","","95.97","0.001","90","","612.777","0.013","89.9","0.3","89.9","0.3","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","cytosinium chloride","","- C4 H6 Cl N3 O -","- C4 H6 Cl N3 O -","- C16 H24 Cl4 N12 O4 -","4","1","","Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria","Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions","IUCrJ","2018","5","4","","","10.1107/S2052252518006346","","x-ray","0.71073","MoKα","","","0.0159","","","0.0237","0.0237","","","","","","1.21","","","","has coordinates","208221","2020-10-21","18:00:00",""
"1549526","8.6936","0.0001","4.8189","0.0001","17.6971","0.0001","90","","93.526","0.001","90","","739.992","0.018","89.9","0.3","89.9","0.3","","","","","","","","5","P 1 2/n 1","-P 2yac","13","","adeninium chloride hemihydrate","","- C5 H7 Cl N5 O0.5 -","- C5 H7 Cl N5 O0.5 -","- C20 H28 Cl4 N20 O2 -","4","1","","Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria","Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions","IUCrJ","2018","5","4","","","10.1107/S2052252518006346","","x-ray","0.71073","MoKα","","","0.0217","","","0.0283","0.0283","","","","","","1.21","","","","has coordinates","288248","2023-12-12","12:55:26",""
"1549527","13.5939","0.0005","6.4841","0.0002","9.86","0.0004","90","","90","","90","","869.1","0.05","100","","100","","","","","","","","","5","P n m a","-P 2ac 2n","62","","guaninium dichloride","","- C2.5 H3.5 Cl N2.5 O0.5 -","- C2.5 H3.5 Cl N2.5 O0.5 -","- C20 H28 Cl8 N20 O4 -","8","1","","Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria","Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions","IUCrJ","2018","5","4","","","10.1107/S2052252518006346","","x-ray","0.71073","MoKα","","","0.0179","","","0.019","0.019","","","","","","1.05","","","","has coordinates","208221","2020-10-21","18:00:00",""
"1549598","7.5787","0.0007","7.6707","0.0004","2.8836","0.0001","90","","90","","90","","167.635","0.019","293","","293","","","","","","","","Sigma Aldrich","3","P b a m","-P 2 2ab","55","Mullite","","","- Al4.857 O9.571 Si1.143 -","- Al4.856 O9.57 Si1.144 -","- Al4.856 O9.57 Si1.144 -","1","0.125","GQ5008","Klar, Paul Benjamin; Etxebarria, Iñigo; Madariaga, Gotzon","Exploiting superspace to clarify vacancy and Al/Si ordering in mullite","IUCrJ","2018","5","4","","","10.1107/S2052252518007467","","x-ray","0.7231","synchrotron","","0.0384","0.0371","","","0.1028","0.1044","","","","1.12","1.12","1.01","","","","has coordinates","208623","2020-10-21","18:00:00",""
"1549599","7.577","0.002","7.6727","0.0018","2.8804","0.001","90","","90","","90","","167.46","0.08","293","","293","","","","","","","","","3","P b a m","-P 2 2ab","55","Mullite","","","- Al4.832 O9.584 Si1.168 -","- Al4.832 O9.584 Si1.168 -","- Al4.832 O9.584 Si1.168 -","1","0.125","GQ5008","Klar, Paul Benjamin; Etxebarria, Iñigo; Madariaga, Gotzon","Exploiting superspace to clarify vacancy and Al/Si ordering in mullite","IUCrJ","2018","5","4","","","10.1107/S2052252518007467","","x-ray","0.7231","synchrotron","","0.0347","0.0312","","","0.0846","0.0885","","","","1.27","1.27","1.08","","","","has coordinates","208623","2020-10-21","18:00:00",""
"1549600","7.5768","0.0013","7.676","0.0016","2.8833","0.0012","90","","90","","90","","167.69","0.08","293","","293","","","","","","","","","3","P b a m","-P 2 2ab","55","","","","- Al4.868 O9.566 Si1.132 -","- Al4.868 O9.566 Si1.132 -","- Al4.868 O9.566 Si1.132 -","1","0.125","GQ5008","Klar, Paul Benjamin; Etxebarria, Iñigo; Madariaga, Gotzon","Exploiting superspace to clarify vacancy and Al/Si ordering in mullite","IUCrJ","2018","5","4","","","10.1107/S2052252518007467","","x-ray","0.7231","synchrotron","","0.0423","0.0374","","","0.1056","0.1105","","","","1.95","1.95","1.44","","","","has coordinates","208623","2020-10-21","18:00:00",""
"1549601","7.577","0.002","7.6738","0.0019","2.8823","0.001","90","","90","","90","","167.59","0.08","293","","293","","","","","","","","Sigma Aldrich","3","P b a m","-P 2 2ab","55","Mullite","","","- Al4.853 O9.574 Si1.147 -","- Al4.8528 O9.5728 Si1.1472 -","- Al4.8528 O9.5728 Si1.1472 -","1","0.125","GQ5008","Klar, Paul Benjamin; Etxebarria, Iñigo; Madariaga, Gotzon","Exploiting superspace to clarify vacancy and Al/Si ordering in mullite","IUCrJ","2018","5","4","","","10.1107/S2052252518007467","","x-ray","0.7231","synchrotron","","0.031","0.0252","","","0.0916","0.0971","","","","1.37","1.37","1.03","","","","has coordinates","208623","2020-10-21","18:00:00",""
"1549602","13.0184","0.0013","9.7153","0.001","19.986","0.002","90","","104.649","0.005","90","","2445.6","0.4","298","2","298.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(I4F16cb)2(bpe)","rctt-tetrakis-(4-iodo-2,3,5,6-tetrafluorophenyl)cyclobutane, trans-1,2-bis-(4-pyridyl)-ethene","","- C52 H24 F16 I4 N4 -","- C52 H24 F16 I4 N4 -","- C104 H48 F32 I8 N8 -","2","0.5","","Sinnwell, Michael A.; Blad, Jared N.; Thomas, Logan R.; MacGillivray, Leonard R.","Structural flexibility of halogen bonds showed in a single-crystal-to-single-crystal [2+2] photodimerization","IUCrJ","2018","5","4","","","10.1107/S2052252518007583","","","0.71073","MoKα","","0.031","0.0198","","","0.0408","0.046","","","","","","1.085","","","","has coordinates,has disorder","208624","2020-10-21","18:00:00",""
"1549603","12.9647","0.0013","10.2219","0.001","19.519","0.01","90","","109.387","0.005","90","","2440.1","1.3","298","2","298.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(I4F16cb)(tpcb)","rctt-tetrakis-(4-iodo-2,3,5,6-tetrafluorophenyl)cyclobutane, rctt-tetrakis(4-pyridyl)-cyclobutane","","- C52 H24 F16 I4 N4 -","- C52 H24 F16 I4 N4 -","- C104 H48 F32 I8 N8 -","2","0.5","","Sinnwell, Michael A.; Blad, Jared N.; Thomas, Logan R.; MacGillivray, Leonard R.","Structural flexibility of halogen bonds showed in a single-crystal-to-single-crystal [2+2] photodimerization","IUCrJ","2018","5","4","","","10.1107/S2052252518007583","","","0.71073","MoKα","","0.0626","0.033","","","0.0548","0.0627","","","","","","1.043","","","","has coordinates,has disorder","208624","2020-10-21","18:00:00",""
"1549713","9.7187","0.0004","11.2496","0.0005","21.8708","0.0007","88.401","0.003","83.848","0.003","64.446","0.004","2144.39","0.16","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- C42 H46 Mn0.5 N6 O14 S2 -","- C42 H46 Mn0.5 N6 O14 S2 -","- C84 H92 Mn N12 O28 S4 -","2","1","","Fidalgo-Marijuan, Arkaitz; Amayuelas, Eder; Barandika, Gotzone; Larrea, Edurne S.; Bazán, Begoña; Urtiaga, Miren Karmele; Iglesias, Marta; Arriortua, María Isabel","Double role of metalloporphyrins in catalytic bioinspired supramolecular metal‒organic frameworks (SMOFs)","IUCrJ","2018","5","5","","","10.1107/S2052252518007856","","","1.54184","CuKα","","0.0984","0.0609","","","0.1516","0.1742","","","","","","1.012","","","","has coordinates,has disorder","209167","2020-10-21","18:00:00",""
"1549881","7.6043","0.0007","13.4161","0.0013","11.8847","0.0011","90","","103.676","0.003","90","","1178.1","0.19","100","2","100","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C13 H8 Br N O Se -","- C13 H8 Br N O Se -","- C52 H32 Br4 N4 O4 Se4 -","4","1","","Shukla, Rahul; Claiser, Nicolas; Souhassou, Mohamed; Lecomte, Claude; Balkrishna, Shah Jaimin; Kumar, Sangit; Chopra, Deepak","Exploring the simultaneous σ-hole/π-hole bonding characteristics of a Br···π interaction in an ebselen derivative <i>via</i> experimental and theoretical electron-density analysis","IUCrJ","2018","5","5","647","653","10.1107/S2052252518011041","","","0.56086","AgKα","","0.0162","0.0162","","","0.0343","0.0343","","","","","","1.012","","","","has coordinates","210481","2020-10-21","18:00:00",""
"1549947","8.99566","0.00012","21.5226","0.0003","9.8982","0.00012","90","","90","","90","","1916.39","0.04","380","","380","","","","","","","","","3","P c a m","-P 2c 2ac","57","2-propyl-1H-benzimidazole","","","- C10 H12 N2 -","- C10 H12 N2 -","- C80 H96 N16 -","8","1","","Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose","Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole","IUCrJ","2018","5","6","","","10.1107/S2052252518011685","powder diffraction","x-ray","1.54051","CuKα-1-","","0.0611","0.0442","","0.0448","0.0415","","","","1.28","","","","","","","has coordinates","210977","2020-10-21","18:00:00",""
"1549948","9.0006","0.0002","20.7778","0.0004","9.7487","0.0002","90","","90","","90","","1823.13","0.07","200","0.1","200","0.1","","","","","","","","3","P c a 21","P 2c -2ac","29","2-propyl-1H-benzimidazole","","","- C10 H12 N2 -","- C10 H12 N2 -","- C80 H96 N16 -","8","2","","Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose","Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole","IUCrJ","2018","5","6","","","10.1107/S2052252518011685","","x-ray","1.5418","CuKα","","0.0315","0.0311","","","0.044","0.0441","","","","3.08","3.08","3.06","","","","has coordinates","210977","2020-10-21","18:00:00",""
"1549949","8.6825","0.0008","42.095","0.006","9.7523","0.0009","90","","90","","90","","3564.4","0.7","150.01","0.1","150.01","0.1","","","","","","","","3","P n a 21","P 2c -2n","33","2-propyl-1H-benzimidazole","","","- C10 H12 N2 -","- C10 H12 N2 -","- C160 H192 N32 -","16","4","","Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose","Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole","IUCrJ","2018","5","6","","","10.1107/S2052252518011685","","x-ray","1.5418","CuKα","","0.0416","0.0405","","","0.0642","0.0645","","","","3.57","3.57","3.53","","","","has coordinates","210977","2020-10-21","18:00:00",""
"1550099","11.0695","0.0002","17.736","0.0003","13.5179","0.0003","90","","97.3794","0.0019","90","","2631.97","0.09","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_Salt","","","- C31 H34 N2 O5 -","- C31 H34 N2 O5 -","- C124 H136 N8 O20 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0665","0.0566","","","0.1488","0.153","","","","","","1.13","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550100","11.235","0.0005","17.6516","0.0006","13.4798","0.0006","90","","96.269","0.004","90","","2657.27","0.19","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_Salt","","","- C31 H34 N2 O6 -","- C31 H34 N2 O6 -","- C124 H136 N8 O24 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0859","0.0638","","","0.1599","0.1699","","","","","","1.099","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550101","11.3258","0.0004","17.8349","0.0007","13.4077","0.0007","90","","95.8","0.004","90","","2694.4","0.2","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 3-Dihydroxybenzoic acid_Salt","","","- C31 H34 N2 O7 -","- C31 H34 N2 O7 -","- C124 H136 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1036","0.0883","","","0.2498","0.2555","","","","","","1.146","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550102","10.843","0.004","17.862","0.006","13.913","0.006","90","","91.715","0.012","90","","2693.4","1.8","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 4-Dihydroxybenzoic acid_Salt","","","- C31 H34 N2 O7 -","- C31 H34 N2 O7 -","- C124 H136 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0732","0.0538","","","0.1283","0.1417","","","","","","1.068","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550103","11.4733","0.0003","17.6286","0.0005","13.653","0.0004","90","","93.29","0.002","90","","2756.88","0.13","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","Naftopidil_2, 6-Dihydroxybenzoic acid_Salt","","","- C31 H34 N2 O7 -","- C31 H33.5 N2 O7 -","- C124 H134 N8 O28 -","4","2","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0791","0.0607","","","0.154","0.1696","","","","","","1.046","","","","has coordinates","214153","2020-10-21","18:00:00",""
"1550104","11.197","0.002","17.627","0.004","13.199","0.003","90","","96.347","0.006","90","","2589.1","1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O5.9 -","- C31 H34 N2 O5.9 -","- C124 H136 N8 O23.6 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0443","0.0411","","","0.1168","0.1223","","","","","","1.1","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550105","11.282","0.004","17.856","0.007","13.46","0.005","90","","96.06","0.012","90","","2696.4","1.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2, 3-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34.42 N2 O6.42 -","- C31 H34.42 N2 O6.42 -","- C124 H137.68 N8 O25.68 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0861","0.0688","","","0.2169","0.2274","","","","","","1.616","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550106","11.346","0.002","17.508","0.004","13.4","0.003","90","","98.15","0.03","90","","2635","1","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","Naftopidil_Benzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C62 H67.84 N4 O11.72 -","- C62 H67.84 N4 O11.72 -","- C124 H135.68 N8 O23.44 -","2","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.126","0.0832","","","0.1481","0.1634","","","","","","1.056","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550107","11.253","0.004","17.66","0.006","13.247","0.004","90","","95.787","0.011","90","","2619.1","1.5","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.51 -","- C31 H34 N2 O6.51 -","- C124 H136 N8 O26.04 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0621","0.0523","","","0.1471","0.1536","","","","","","1.103","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550108","11.176","0.004","17.608","0.005","13.305","0.004","90","","95.426","0.01","90","","2606.5","1.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34.55 N2 O6.14 -","- C31 H34.55 N2 O6.14 -","- C124 H138.2 N8 O24.56 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0789","0.062","","","0.1334","0.1402","","","","","","1.116","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550109","11.487","0.007","17.514","0.01","13.31","0.009","90","","95.95","0.03","90","","2663","3","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.47 -","- C31 H34 N2 O6.47 -","- C124 H136 N8 O25.88 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1409","0.1043","","","0.2066","0.2215","","","","","","1.119","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550110","11.195","0.015","17.69","0.03","13.449","0.018","90","","94.4","0.05","90","","2656","7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O7 -","- C31 H34.0026 N2 O7 -","- C124 H136.01 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1194","0.0993","","","0.2094","0.2194","","","","","","1.181","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550111","11.475","0.006","17.669","0.009","13.248","0.007","90","","94.87","0.02","90","","2676","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 3-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H33 N2 O7 -","- C31 H33 N2 O7 -","- C124 H132 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1286","0.1109","","","0.2424","0.2508","","","","","","1.208","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550112","11.296","0.002","17.807","0.004","13.459","0.003","90","0.03","95.99","0.03","90","0.03","2692.5","1","297","2","297","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid _2, 3-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34.12 N2 O6.33 -","- C31 H34.12 N2 O6.33 -","- C124 H136.48 N8 O25.32 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0542","0.0447","","","0.1259","0.1376","","","","","","1.067","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550113","11.199","0.02","17.71","0.03","13.4","0.03","90","","94.85","0.07","90","","2648","9","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.17 -","- C31 H34 N2 O6.17 -","- C124 H136 N8 O24.68 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1483","0.1065","","","0.19","0.2065","","","","","","1.073","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550114","11.369","0.004","17.66","0.006","13.539","0.005","90","","95.632","0.017","90","","2705.2","1.7","293.15","","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.27 -","- C31 H34 N2 O6.27 -","- C124 H136 N8 O25.08 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1275","0.0894","","","0.1744","0.1899","","","","","","1.057","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550115","11.102","0.005","17.701","0.009","13.437","0.006","90","","94.667","0.018","90","","2632","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.46 -","- C31 H34 N2 O6.46 -","- C124 H136 N8 O25.84 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.107","0.0986","","","0.2434","0.2556","","","","","","1.003","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550116","11.41","0.004","17.772","0.006","13.55","0.005","90","","95.891","0.019","90","","2733.1","1.7","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2, 3-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.4 -","- C31 H34 N2 O6.4 -","- C124 H136 N8 O25.6 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.093","0.0753","","","0.1535","0.1627","","","","","","1.058","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550117","11.405","","17.746","","13.511","","90","","95.49","","90","","2721.99","","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_2, 6-dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.81 -","- C31 H34 N2 O6.81 -","- C124 H136 N8 O27.24 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.128","0.081","","","0.1985","0.2254","","","","","","1.104","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550118","11.246","0.01","17.607","0.016","13.523","0.013","90","","94.19","0.04","90","","2671","4","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","Naftopidil_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-dihydroxybenzoic acid_Salt alloy","","","- C62 H68.91 N4 O13.03 -","- C62 H68.91 N4 O13.03 -","- C124 H137.82 N8 O26.06 -","2","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1804","0.0967","","","0.1676","0.1976","","","","","","1.038","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550119","11.319","0.002","17.672","0.004","13.391","0.003","90","0.03","93.9","0.03","90","0.03","2672.4","1","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O7 -","- C31 H34 N2 O7 -","- C124 H136 N8 O28 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0783","0.0718","","","0.1509","0.1541","","","","","","1.191","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550120","11.153","0.004","17.701","0.005","13.336","0.004","90","","95.232","0.017","90","","2621.8","1.4","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_Salt alloy","","","- C31.1 H33.33 N2 O6.35 -","- C31.1 H33.33 N2 O6.35 -","- C124.4 H133.32 N8 O25.4 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0823","0.0644","","","0.1626","0.1764","","","","","","1.169","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550121","11.404","0.005","17.591","0.008","13.269","0.006","90","","95.526","0.015","90","","2649","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.69 -","- C31 H34 N2 O6.69 -","- C124 H136 N8 O26.76 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.1057","0.0837","","","0.1639","0.1752","","","","","","1.055","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550122","11.237","0.005","17.571","0.006","13.374","0.006","90","","94.584","0.016","90","","2632.2","1.9","100","2","100","2","","","","","","","","4","P 1 21 1","P 2yb","4","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C62 H67.8 N4 O12.63 -","- C62 H67.8 N4 O12.63 -","- C124 H135.6 N8 O25.26 -","2","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0744","0.053","","","0.1337","0.153","","","","","","1.067","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550123","11.279","0.005","17.633","0.007","13.377","0.006","90","","94.51","0.02","90","","2652","2","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_Benzoic acid_2-Hydroxybenzoic acid_2, 3-Dihydroxybenzoic acid_2, 4-Dihydroxybenzoic acid_2, 6-Dihydroxybenzoic acid_Salt alloy","","","- C31 H34 N2 O6.49 -","- C31 H34 N2 O6.49 -","- C124 H136 N8 O25.96 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0872","0.0722","","","0.1544","0.1622","","","","","","1.188","","","","has coordinates,has disorder","211663","2020-10-21","18:00:00",""
"1550124","11.074","0.002","17.895","0.003","14","0.002","90","","92.859","0.008","90","","2770.9","0.8","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Naftopidil_2,4,6-trihydroxybenzoic acid salt","","","- C31 H34 N2 O8 -","- C31 H34 N2 O8 -","- C124 H136 N8 O32 -","4","1","","Dandela, Rambabu; Tothadi, Srinu; Marelli, Udaya Kiran; Nangia, Ashwini","Systematic synthesis of a 6-component organic-salt alloy of naftopidil, and pentanary, quaternary and ternary multicomponent crystals","IUCrJ","2018","5","6","","","10.1107/S2052252518014057","","","0.71073","MoKα","","0.0643","0.0459","","","0.1221","0.142","","","","","","1.117","","","","has coordinates","211663","2020-10-21","18:00:00",""
"1550146","6.0671","0.0004","7.5611","0.0005","13.8523","0.0009","92.078","0.003","93.838","0.002","90.994","0.003","633.49","0.07","100","","100","","","","","","","","","3","P -1","-P 1","2","","2-(3-benzoylphenyl)-propionic acid","","- C16 H14 O3 -","- C16 H14 O3 -","- C32 H28 O6 -","2","1","LQ5013","Pawledzio, Sylwia; Makal, Anna; Trzybiński, Damian; Woźniak, Krzysztof","Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen","IUCrJ","2018","5","6","","","10.1107/S2052252518013222","","x-ray","0.71073","MoKα","","0.0486","0.0372","","","0.1107","0.1187","","","","","","1.044","","","","has coordinates,has disorder","211703","2020-10-21","18:00:00",""
"1550147","6.113","0.0005","7.3809","0.0006","55.524","0.005","90","","90","","90","","2505.2","0.4","100","","100.03","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","2-(3-benzoylphenyl)-propionic acid","","- C16 H14 O3 -","- C16 H14 O3 -","- C128 H112 O24 -","8","2","","Pawledzio, Sylwia; Makal, Anna; Trzybiński, Damian; Woźniak, Krzysztof","Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen","IUCrJ","2018","5","6","","","10.1107/S2052252518013222","","x-ray","0.71073","MoKα","","0.1113","0.0612","","","0.1396","0.1604","","","","","","1.073","","","","has coordinates","211703","2020-10-21","18:00:00",""
"1550148","6.113","0.0005","7.3809","0.0006","55.524","0.005","90","","90","","90","","2505.2","0.4","100","","100.03","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","ketoprophen","2-(3-benzoylphenyl)-propionic acid","","- C16 H14 O3 -","- C16 H14 O3 -","- C128 H112 O24 -","8","2","","Pawledzio, Sylwia; Makal, Anna; Trzybiński, Damian; Woźniak, Krzysztof","Crystal structure, interaction energies and experimental electron density of the popular drug ketoprophen","IUCrJ","2018","5","6","","","10.1107/S2052252518013222","","x-ray","0.71073","MoKα","","0.094","0.038","","","","0.098","0.047","","","","","1.444","","","","has coordinates","211703","2020-10-21","18:00:00",""
"1556756","3.5029","0.0001","12.8699","0.0005","15.6768","0.0008","90","","90","","90","","706.74","0.05","400","2","400","2","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Ni Se5 Ta2 -","- Ni Se5 Ta2 -","- Ni4 Se20 Ta8 -","4","0.25","","Nakano, Akitoshi; Sugawara, Kento; Tamura, Shinya; Katayama, Naoyuki; Matsubayashi, Kazuyuki; Okada, Taku; Uwatoko, Yoshiya; Munakata, Kouji; Nakao, Akiko; Sagayama, Hajime; Kumai, Reiji; Sugimoto, Kunihisa; Maejima, Naoyuki; Machida, Akihiko; Watanuki, Tetsu; Sawa, Hiroshi","Pressure-induced coherent sliding-layer transition in the excitonic insulator Ta<sub>2</sub>NiSe<sub>5</sub>.","IUCrJ","2018","5","Pt 2","158","165","10.1107/S2052252517018334","","","0.27865","synchrotron","","0.0238","0.0197","","","0.0519","0.053","","","","","","1.147","","","","has coordinates","245731","2020-10-21","18:00:00",""
"1556757","3.4375","0.0002","12.375","0.001","15.4437","0.0014","90","","90","","90","","656.96","0.09","300","2","300","2","","","","","","","","3","C m c m","-C 2c 2","63","","","","- Ni Se5 Ta2 -","- Ni Se5 Ta2 -","- Ni4 Se20 Ta8 -","4","0.25","","Nakano, Akitoshi; Sugawara, Kento; Tamura, Shinya; Katayama, Naoyuki; Matsubayashi, Kazuyuki; Okada, Taku; Uwatoko, Yoshiya; Munakata, Kouji; Nakao, Akiko; Sagayama, Hajime; Kumai, Reiji; Sugimoto, Kunihisa; Maejima, Naoyuki; Machida, Akihiko; Watanuki, Tetsu; Sawa, Hiroshi","Pressure-induced coherent sliding-layer transition in the excitonic insulator Ta<sub>2</sub>NiSe<sub>5</sub>.","IUCrJ","2018","5","Pt 2","158","165","10.1107/S2052252517018334","","","0.413","synchrotron","","0.0433","0.0352","","","0.0886","0.0901","","","","","","0.998","","","","has coordinates","245731","2020-10-21","18:00:00",""
"1556758","3.437","0.001","5.861","0.001","15.512","0.0001","90","","90","","90","","312.48","0.11","200","2","200","2","","","","","","","","3","P m n m :2","-P 2c 2a","59","","","","- Ni Se5 Ta2 -","- Ni Se5 Ta2 -","- Ni2 Se10 Ta4 -","2","0.25","","Nakano, Akitoshi; Sugawara, Kento; Tamura, Shinya; Katayama, Naoyuki; Matsubayashi, Kazuyuki; Okada, Taku; Uwatoko, Yoshiya; Munakata, Kouji; Nakao, Akiko; Sagayama, Hajime; Kumai, Reiji; Sugimoto, Kunihisa; Maejima, Naoyuki; Machida, Akihiko; Watanuki, Tetsu; Sawa, Hiroshi","Pressure-induced coherent sliding-layer transition in the excitonic insulator Ta<sub>2</sub>NiSe<sub>5</sub>.","IUCrJ","2018","5","Pt 2","158","165","10.1107/S2052252517018334","","","0.413","synchrotron","","0.0406","0.0346","","","0.0797","0.081","","","","","","1.139","","","","has coordinates","245731","2020-10-21","18:00:00",""
"1556759","3.437","0.001","5.849","0.011","15.512","0.001","90","","90.53","0.01","90","","311.8","0.6","50","2","50","2","","","","","","","","3","P 1 2/n 1","-P 2yac","13","","","","- Ni Se5 Ta2 -","- Ni Se5 Ta2 -","- Ni2 Se10 Ta4 -","2","0.5","","Nakano, Akitoshi; Sugawara, Kento; Tamura, Shinya; Katayama, Naoyuki; Matsubayashi, Kazuyuki; Okada, Taku; Uwatoko, Yoshiya; Munakata, Kouji; Nakao, Akiko; Sagayama, Hajime; Kumai, Reiji; Sugimoto, Kunihisa; Maejima, Naoyuki; Machida, Akihiko; Watanuki, Tetsu; Sawa, Hiroshi","Pressure-induced coherent sliding-layer transition in the excitonic insulator Ta<sub>2</sub>NiSe<sub>5</sub>.","IUCrJ","2018","5","Pt 2","158","165","10.1107/S2052252517018334","","","0.413","synchrotron","","0.0557","0.0487","","","0.1122","0.1143","","","","","","1.047","","","","has coordinates","245731","2020-10-21","18:00:00",""
"1556829","11.7925","0.0004","11.9665","0.0004","13.4375","0.0004","93.29","0.002","95.681","0.002","118.683","0.002","1643.38","0.1","173","2","173","2","","","","","","","","8","P -1","-P 1","2","","","","- C30 H29 Cl2 Cu2 I2 N O2 S2 -","- C30 H29 Cl2 Cu2 I2 N O2 S2 -","- C60 H58 Cl4 Cu4 I4 N2 O4 S4 -","2","1","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.0935","0.0738","","","0.2191","0.2336","","","","","","1.113","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556830","23.3017","0.0006","13.4569","0.0004","26.9935","0.0007","90","","102.963","0.001","90","","8248.6","0.4","173","2","173","2","","","","","","","","7","C 1 2/c 1","-C 2yc","15","","","","- C29 H27 Cd2 I4 N O2 S2 -","- C29 H27 Cd2 I4 N O2 S2 -","- C232 H216 Cd16 I32 N8 O16 S16 -","8","1","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.0535","0.0432","","","0.0992","0.1025","","","","","","1.112","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556831","11.66","0.003","12.147","0.003","12.585","0.004","75.142","0.011","87.056","0.013","86.996","0.013","1719.2","0.8","173","2","173","2","","","","","","","","7","P -1","-P 1","2","","","","- C58 H54 Cd4 I8 N2 O4 S4 -","- C58 H54 Cd4 I8 N2 O4 S4 -","- C58 H54 Cd4 I8 N2 O4 S4 -","1","0.5","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.0247","0.0205","","","0.044","0.0457","","","","","","1.028","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556832","11.3166","0.0011","13.4404","0.0015","24.586","0.002","86.655","0.007","89.396","0.006","78.371","0.007","3656.5","0.6","171","2","171","2","","","","","","","","7","P -1","-P 1","2","","","","- C116 H106 Cd8 I16 N4 O8 S8 -","- C116 H106 Cd8 I16 N4 O8 S8 -","- C116 H106 Cd8 I16 N4 O8 S8 -","1","0.5","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.2147","0.1848","","","0.4191","0.4304","","","","","","1.129","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556833","8.9645","0.0002","14.4098","0.0003","14.8826","0.0003","65.853","0.001","73.386","0.001","81.546","0.001","1680.04","0.06","173","2","173","2","","","","","","","","8","P -1","-P 1","2","","","","- C29 H27 Cd Cu I3 N O2 S2 -","- C29 H27 Cd Cu I3 N O2 S2 -","- C58 H54 Cd2 Cu2 I6 N2 O4 S4 -","2","1","","Park, In-Hyeok; Kang, Yunji; Lee, Eunji; Ju, Huiyeong; Kim, Seulgi; Seo, Sujin; Jung, Jong Hwa; Lee, Shim Sung","Snapshot and crystallographic observations of kinetic and thermodynamic products for NO<sub>2</sub>S<sub>2</sub> macrocyclic complexes.","IUCrJ","2018","5","Pt 1","45","53","10.1107/S2052252517015081","","","0.71073","MoKα","","0.0194","0.0168","","","0.0377","0.0389","","","","","","1.043","","","","has coordinates","246061","2020-10-21","18:00:00",""
"1556834","19.442","0.0015","19.442","0.0015","19.442","0.0015","90","","90","","90","","7348.9","1","293","2","293","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.438824 Na0.00364706 O2 Si -","- C59.68 Na0.496 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.0666","0.0548","","","0.133","0.1367","","","","","","1.154","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556835","19.4214","0.0015","19.4214","0.0015","19.4214","0.0015","90","","90","","90","","7325.6","1","273","2","273","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.451765 Na0.00458824 O2 Si -","- C61.44 Na0.624 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.0883","0.0799","","","0.1583","0.1607","","","","","","1.258","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556836","23.7844","0.0003","13.732","0.005","23.784","0.003","90","","109.47","","90","0.03","7324","3","250","2","250","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.766667 O4.53333 Si2.26667 -","- C46 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.2156","0.1014","","","0.2597","0.2801","","","","","","1.143","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556837","19.4199","0.0015","19.4199","0.0015","19.4199","0.0015","90","","90","","90","","7323.9","1","250","2","250","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.487059 Na0.00588235 O2 Si -","- C66.24 Na0.8 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1723","0.1675","","","0.3247","0.3265","","","","","","1.002","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556838","23.834","0.005","13.76","0.005","23.833","0.003","90","","109.47","","90","0.03","7369","3","200","2","200","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.614667 O4.53333 Si2.26667 -","- C36.88 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1783","0.0879","","","0.2436","0.2784","","","","","","0.915","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556839","19.3944","0.0015","19.3944","0.0015","19.3944","0.0015","90","","90","","90","","7295.1","1","200","2","200","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.508235 Na0.00705882 O2 Si -","- C69.12 Na0.96 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.2041","0.1998","","","0.3773","0.379","","","","","","1.287","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556840","23.834","0.005","13.76","0.005","23.833","0.003","90","","109.47","","90","0.03","7369","3","150","2","150","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.682667 O4.53333 Si2.26667 -","- C40.96 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1369","0.064","","","0.1622","0.1861","","","","","","0.839","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556841","19.3944","0.0015","19.3944","0.0015","19.3944","0.0015","90","","90","","90","","7295.1","1","150","2","150","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.538824 Na0.00941176 O2 Si -","- C73.28 Na1.28 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.2253","0.2203","","","0.4126","0.4153","","","","","","1.201","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556842","23.7054","0.0002","13.6861","0.0011","23.7051","0.0002","90","","109.47","","90","0.03","7251","0.6","100","2","100","2","","","","","","","","4","A 1 2/n 1","-A 2yab","15","","","","- C0.58 Na0.02 O4.53 Si2.27 -","- C0.725333 O4.53333 Si2.26667 -","- C43.52 O272 Si136 -","60","7.5","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.1387","0.0706","","","0.1768","0.1991","","","","","","0.896","","","","has coordinates","246062","2020-10-21","18:00:00",""
"1556843","19.3944","0.0015","19.3944","0.0015","19.3944","0.0015","90","","90","","90","","7295.1","1","100","2","100","2","","","","","","","","4","F d -3 m :2","-F 4vw 2vw 3","227","","","","- C0.26 Na0.01 O2 Si -","- C0.527059 Na0.0105882 O2 Si -","- C71.68 Na1.44 O272 Si136 -","136","0.708333","","Scheidl, K. S.; Effenberger, H. S.; Yagi, T.; Momma, K.; Miletich, Ronald","The hydrocarbon-bearing clathrasil chibaite and its host-guest structure at low temperature.","IUCrJ","2018","5","Pt 5","595","607","10.1107/S2052252518009107","","","0.71073","MoKα","","0.2351","0.2308","","","0.4282","0.4303","","","","","","1.192","","","","has coordinates","246062","2020-10-21","18:00:00",""