# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-10-14T14:33:59+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 = 9 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
"1565826","9.91895","0.00002","9.91895","0.00002","9.91895","0.00002","90","","90","","90","","975.882","0.003","293","2","293","2","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","x-ray","0.56087","AgKα","","0.0224","0.0221","","","0.0595","0.0597","","","","","","1.1","","","","has coordinates","272820","2022-02-06","04:43:17",""
"1565827","9.91895","0.00002","9.91895","0.00002","9.91895","0.00002","90","","90","","90","","975.882","0.003","293","2","293","2","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","x-ray","0.56087","AgKα","","0.019","0.018","","","","0.052","0.022","","","","","1.664","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565828","9.91977","0.00003","9.91977","0.00003","9.91977","0.00003","90","","90","","90","","976.124","0.005","297.2","0.6","297.2","0.6","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","x-ray","0.71073","MoKα","","0.0234","0.022","","","0.0577","0.0585","","","","","","1.055","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565829","9.91977","0.00003","9.91977","0.00003","9.91977","0.00003","90","","90","","90","","976.124","0.005","297.2","0.6","297.2","0.6","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","x-ray","0.71073","MoKα","","0.02","0.018","","","","0.048","0.019","","","","","1.238","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565830","9.9045","0.00007","9.9045","0.00007","9.9045","0.00007","90","","90","","90","","971.623","0.012","293","2","293","2","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","","0.434","synchrotron","","0.038","0.0333","","","0.0739","0.0756","","","","","","1.031","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565831","9.9045","0.00007","9.9045","0.00007","9.9045","0.00007","90","","90","","90","","971.623","0.012","293","2","293","2","","","","","","","","4","P 21 3","P 2ac 2ab 3","198","","","","- K2 Mg2 O12 S3 -","- K2 Mg2 O12 S3 -","- K8 Mg8 O48 S12 -","4","0.333333","","Gajda, Roman; Zhang, Dongzhou; Parafiniuk, Jan; Dera, Przemysław; Woźniak, Krzysztof","Tracing electron density changes in langbeinite under pressure","IUCrJ","2022","9","1","146","162","10.1107/S2052252521012628","","","0.434","synchrotron","","0.035","0.028","","","","0.052","0.045","","","","","0.966","","","","has coordinates","272820","2022-02-06","04:43:18",""
"1565846","13.44","0.0003","14.3933","0.0003","14.8036","0.0003","84.073","0.001","76.728","0.001","62.777","0.001","2478.47","0.09","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C54 H58 Cl3 O11 Rb -","- C54 H58 Cl3 O11 Rb -","- C108 H116 Cl6 O22 Rb2 -","2","1","YC5035","Kim, Seulgi; Jung, Jong Hwa; Lee, Shim Sung; Park, In-Hyeok","Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)","IUCrJ","2022","9","1","43","48","10.1107/S2052252521010563","","","0.71073","MoKα","","0.0688","0.046","","","0.1194","0.1296","","","","","","1.044","","","","has coordinates","271673","2022-01-01","05:07:03",""
"1565847","13.1773","0.0015","20.344","0.002","22.581","0.003","90","","106.172","0.003","90","","5814","1.2","173","2","173","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C55 H53 Cl9 Cs O10 -","- C55 H53 Cl9 Cs O10 -","- C220 H212 Cl36 Cs4 O40 -","4","1","","Kim, Seulgi; Jung, Jong Hwa; Lee, Shim Sung; Park, In-Hyeok","Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)","IUCrJ","2022","9","1","43","48","10.1107/S2052252521010563","","","0.71073","MoKα","","0.0736","0.0462","","","0.1205","0.1388","","","","","","1.03","","","","has coordinates,has disorder","271673","2022-01-01","05:07:03",""
"1565848","13.166","0.005","31.338","0.012","14.278","0.005","90","","117.28","0.02","90","","5236","3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C53 H55 Cl3 Cs2 O11 -","- C53 H55 Cl3 Cs2 O11 -","- C212 H220 Cl12 Cs8 O44 -","4","1","","Kim, Seulgi; Jung, Jong Hwa; Lee, Shim Sung; Park, In-Hyeok","Regioisomers of singly bridged calix[6]crown-6 and their heavy alkali metal complexes: a molecular baseball glove for caesium(I)","IUCrJ","2022","9","1","43","48","10.1107/S2052252521010563","","","0.71073","MoKα","","0.0769","0.0488","","","0.1126","0.1295","","","","","","1.031","","","","has coordinates","271673","2022-01-01","05:07:04",""
"1565849","5.9523","0.0012","6.1001","0.0013","10.647","0.0007","77.308","0.01","82.353","0.01","72.64","0.01","359.02","0.11","295","2","295","2","","","0.71","","","","","4","P -1","-P 1","2","blue vitriol","copper(II) sulfate pentahydrate","","- Cu H10 O9 S -","- Cu H10 O9 S -","- Cu2 H20 O18 S2 -","2","1","FS5200","Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.","Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate","IUCrJ","2022","9","1","73","85","10.1107/S2052252521010708","","x-ray","0.71073","MoKα","","","","","","","0.1599","","","","","","0.998","","","","has coordinates","271674","2022-01-01","05:07:37",""
"1565850","5.9523","0.0012","6.1001","0.0013","10.647","0.0007","77.308","0.01","82.353","0.01","72.64","0.01","359.02","0.11","295","2","295","2","","","0.71","","","","","4","P -1","-P 1","2","blue vitriol","copper(II) sulfate pentahydrate","","- Cu H10 O9 S -","- Cu H10 O9 S -","- Cu2 H20 O18 S2 -","2","1","","Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.","Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate","IUCrJ","2022","9","1","73","85","10.1107/S2052252521010708","","neutron","0.78","neutron","","","","","","","0.1651","","","","","","0.9999","","","","has coordinates","271674","2022-01-01","05:07:38",""
"1565851","5.9523","","6.1001","","10.647","","77.308","","82.353","","72.64","","359.016","","295","2","","","","","","","","","","4","P -1","-P 1","2","blue vitriol","copper(II) sulfate pentahydrate","","- Cu H10 O9 S -","- Cu H10 O9 S -","- Cu2 H20 O18 S2 -","2","1","","Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.","Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate","IUCrJ","2022","9","1","73","85","10.1107/S2052252521010708","","","","","","","","","","","0.1756","","","","","","1.06","","","","has coordinates","271674","2022-01-01","05:07:38",""
"1565852","5.9523","","6.1001","","10.647","","77.308","","82.353","","72.64","","359.016","","295","2","","","","","","","","","","4","P -1","-P 1","2","blue vitriol","copper(II) sulfate pentahydrate","","- Cu H10 O9 S -","- Cu H10 O9 S -","- Cu2 H20 O18 S2 -","2","1","","Novelli, Giulia; Kamenev, Konstantin V.; Maynard-Casely, Helen E.; Parsons, Simon; McIntyre, Garry J.","Use of a miniature diamond-anvil cell in a joint X-ray and neutron high-pressure study on copper sulfate pentahydrate","IUCrJ","2022","9","1","73","85","10.1107/S2052252521010708","","","","","","","","","","","0.1585","","","","","","1.17","","","","has coordinates","271674","2022-01-01","05:07:38",""
"1565853","16.252","0.0005","23.5373","0.0007","17.2102","0.0004","90","","101.773","0.003","90","","6444.9","0.3","100","0.1","100","0.1","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C73 H100 O6 -","- C73 H100 O6 -","- C292 H400 O24 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.1357","0.0655","","","0.1662","0.207","","","","","","1.042","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565854","9.59","0.0006","18.199","0.007","18.547","0.008","114.31","0.04","91.36","0.02","91.7","0.02","2946","2","99.99","0.1","99.99","0.1","","","","","","","","3","P -1","-P 1","2","","","","- C66 H84 O6 -","- C66 H84 O6 -","- C132 H168 O12 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.2318","0.1556","","","0.3923","0.4401","","","","","","1.19","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565855","13.8727","0.0006","16.0717","0.0006","17.6177","0.0006","77.127","0.003","66.915","0.004","76.404","0.003","3474.5","0.3","99.99","0.1","99.99","0.1","","","","","","","","4","P -1","-P 1","2","","","","- C70 H92 Cl8 O6 -","- C70 H92 Cl8 O6 -","- C140 H184 Cl16 O12 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.0851","0.0724","","","0.2037","0.2218","","","","","","1.025","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565856","12.261","0.0007","17.2425","0.0011","17.417","0.0012","118.625","0.007","92.647","0.005","98.062","0.005","3172.8","0.4","100","","100","","","","","","","","","4","P -1","-P 1","2","","","","- C68 H88 Cl4 O6 -","- C68 H88 Cl4 O6 -","- C136 H176 Cl8 O12 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","","1.54184","CuKα","","0.0638","0.0508","","","0.1299","0.1415","","","","","","1.02","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565857","13.5391","0.0008","14.7702","0.0006","19.045","0.001","80.68","0.004","72.393","0.005","78.191","0.004","3532.8","0.3","100","0.12","100","0.12","","","","","","","","3","P -1","-P 1","2","","","","- C84 H102 O6 -","- C84 H102 O6 -","- C168 H204 O12 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.0611","0.0464","","","0.124","0.1309","","","","","","0.988","","","","has coordinates,has disorder","271675","2022-01-01","05:12:18",""
"1565858","17.8792","0.001","19.6559","0.0015","18.9669","0.001","90","","96.732","0.005","90","","6619.6","0.7","100","","100","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C69 H90 Cl6 O6 -","- C69 H90 Cl6 O6 -","- C276 H360 Cl24 O24 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","","0.71073","MoKα","","0.1896","0.1189","","","0.29","0.3347","","","","","","1.057","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565859","17.2109","0.0004","18.2986","0.0004","19.6172","0.0004","90","","94.521","0.002","90","","6158.9","0.2","100.01","0.1","100.01","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C72 H96 O6 -","- C72 H96 O6 -","- C288 H384 O24 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.0966","0.0652","","","0.1866","0.1971","","","","","","1.052","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565860","17.1817","0.0006","18.7393","0.0006","19.4157","0.0006","90","","95.843","0.003","90","","6218.9","0.4","100.01","0.11","100.01","0.11","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C73 H92 O6 -","- C73 H92 O6 -","- C292 H368 O24 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.0777","0.0651","","","0.1607","0.1671","","","","","","1.234","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565861","17.0366","0.0003","18.4996","0.0003","19.762","0.0003","90","","94.288","0.002","90","","6210.96","0.18","100.01","0.1","100.01","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C69 H90 O8 -","- C69 H90 O8 -","- C276 H360 O32 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.1012","0.0827","","","0.2231","0.2383","","","","","","1.065","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565862","17.1261","0.0004","17.8832","0.0004","19.8489","0.0005","90","","93.914","0.002","90","","6064.9","0.2","100.02","0.1","100.02","0.1","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C70 H92 O7 -","- C70 H92 O7 -","- C280 H368 O28 -","4","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","1.54184","CuKα","","0.106","0.0792","","","0.2215","0.242","","","","","","1.076","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565863","14.1349","0.0008","16.1763","0.0011","17.0355","0.001","83.979","0.005","72.392","0.005","73.292","0.005","3555.3","0.4","100","0.2","100","0.2","","","","","","","","3","P -1","-P 1","2","","","","- C73 H92 O7 -","- C73 H92 O7 -","- C146 H184 O14 -","2","1","ED5024","Malinska, Maura","Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents","IUCrJ","2022","9","1","55","64","10.1107/S2052252521010678","","x-ray","0.71073","MoKα","","0.2133","0.1429","","","0.3812","0.4373","","","","","","1.356","","","","has coordinates,has disorder","271675","2022-01-01","05:12:19",""
"1565864","7.0651","0.0002","8.7859","0.0002","10.0906","0.0002","90","","90","","90","","626.36","0.03","300","0.1","300","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","LT5042","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.036","0.034","","","0.0893","0.0913","","","","","","1.098","","","","has coordinates","271676","2022-01-01","05:13:58",""
"1565865","7.0604","0.0002","8.78","0.0002","10.0712","0.0002","90","","90","","90","","624.32","0.03","275","0.1","275","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0346","0.033","","","0.0834","0.0848","","","","","","1.056","","","","has coordinates","271676","2022-01-01","05:13:58",""
"1565866","7.0533","0.0002","8.7742","0.0002","10.0552","0.0002","90","","90","","90","","622.29","0.03","250","0.1","250","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0338","0.0325","","","0.0849","0.086","","","","","","1.084","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565867","7.0476","0.0002","8.7682","0.0002","10.0363","0.0002","90","","90","","90","","620.19","0.03","225","0.1","225","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.033","0.032","","","0.0838","0.0846","","","","","","1.115","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565868","7.0422","0.0002","8.7617","0.0002","10.0158","0.0002","90","","90","","90","","617.99","0.03","200","0.1","200","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0314","0.0304","","","0.0789","0.0797","","","","","","1.072","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565869","7.0473","0.0002","8.7636","0.0002","10.0299","0.0002","90","","90","","90","","619.44","0.03","190","0.1","190","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0354","0.0344","","","0.0903","0.0911","","","","","","1.086","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565870","7.0342","0.0001","8.7569","0.0002","10.0049","0.0002","90","","90","","90","","616.28","0.02","175","0.1","175","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0309","0.0302","","","0.0767","0.0772","","","","","","1.056","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565871","7.0336","0.0002","8.7575","0.0002","10.0065","0.0002","90","","90","","90","","616.37","0.03","160","0.1","160","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0313","0.0308","","","0.079","0.0797","","","","","","1.067","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565872","7.0291","0.0001","8.7539","0.0001","9.9932","0.0002","90","","90","","90","","614.902","0.017","150","0.1","150","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0309","0.0305","","","0.078","0.0783","","","","","","1.066","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565873","7.0245","0.0001","8.7517","0.0001","9.9817","0.0002","90","","90","","90","","613.638","0.017","130","0.1","130","0.1","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","1.54184","CuKα","","0.0295","0.0292","","","0.0741","0.0743","","","","","","1.074","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565874","7.0753","0.0007","8.7825","0.0007","10.099","0.01","90","","90","","90","","627.5","0.6","296","","296","","","","100","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.062","0.0318","","","0.0518","0.061","","","","","","1.038","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565875","6.934","0.0005","8.7568","0.0006","10.029","0.007","90","","90","","90","","609","0.4","296","2","296","","","","120000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0572","0.0297","","","0.0516","0.0586","","","","","","1.034","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565876","10.697","0.004","6.2545","0.0007","8.8012","0.001","90","","90","","90","","588.8","0.2","296","2","296","","","","240000","","","","","4","P n m a","-P 2ac 2n","62","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","0.5","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0495","0.0249","","","0.0378","0.0431","","","","","","1.081","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565877","10.654","0.003","6.1954","0.0006","8.7823","0.0008","90","","90","","90","","579.68","0.18","296","2","296","","","","490000","","","","","4","P n m a","-P 2ac 2n","62","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","0.5","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0567","0.0292","","","0.0565","0.0659","","","","","","1.135","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565878","7.0542","0.0004","8.7774","0.0014","10.1041","0.0005","90","","90","","90","","625.62","0.11","296","2","296","","","","90000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0636","0.0359","","","0.0735","0.0835","","","","","","1.058","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565879","7.0733","0.0006","8.7965","0.0006","10.042","0.008","90","","90","","90","","624.8","0.5","296","2","296","","","","100000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0613","0.0339","","","0.0493","0.0555","","","","","","1.11","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565880","6.9987","0.0003","8.774","0.0015","10.0863","0.0009","90","","90","","90","","619.37","0.12","296","2","296","","","","170000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0585","0.0371","","","0.0812","0.0904","","","","","","1.087","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565881","7.005","0.002","8.7554","0.0018","10.086","0.002","90","","90","","90","","618.6","0.2","296","2","296","","","","180000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.2367","0.143","","","0.3439","0.4295","","","","","","1.156","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565882","7.0156","0.0018","8.7539","0.0008","10.0529","0.0013","90","","90","","90","","617.39","0.19","296","2","296","","","","200000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.1692","0.0617","","","0.0957","0.1228","","","","","","1.002","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565883","6.9235","0.0013","8.7578","0.0005","10.0265","0.0011","90","","90","","90","","607.95","0.14","296","2","296","","","","300000","","","","","4","P 21 21 21","P 2ac 2ab","19","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0665","0.0425","","","0.0741","0.0811","","","","","","1.078","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565884","10.668","0.002","6.2042","0.0007","8.78","0.004","90","","90","","90","","581.1","0.3","296","2","296","2","","","540000","","","","","4","P n m a","-P 2ac 2n","62","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","0.5","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0693","0.0382","","","0.0817","0.094","","","","","","1.082","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565885","7.878","0.012","13.2446","0.0015","5.7134","0.0011","90","","101.14","0.06","90","","584.9","0.9","296","2","296","","","","170000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0768","0.0349","","","0.0713","0.0844","","","","","","1.129","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565886","7.885","0.006","13.2116","0.0006","5.6949","0.0003","90","","101.2","0.02","90","","582","0.4","296","2","296","","","","200000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0288","0.0207","","","0.0477","0.0509","","","","","","1.1","","","","has coordinates","271676","2022-01-01","05:13:59",""
"1565887","7.864","0.004","13.1668","0.0006","5.6843","0.0004","90","","101.159","0.016","90","","577.4","0.3","296","2","296","","","","250000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","","0.71073","MoKα","","0.0777","0.034","","","0.057","0.0665","","","","","","1.158","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565888","7.824","0.008","13.1476","0.0008","5.6603","0.0006","90","","101.05","0.04","90","","571.5","0.6","296","2","296","","","","330000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0996","0.0598","","","0.1455","0.1766","","","","","","1.077","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565889","7.824","0.004","13.0789","0.0006","5.629","0.0004","90","","100.793","0.019","90","","565.8","0.3","296","2","296","","","","400000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.076","0.0619","","","0.1476","0.1578","","","","","","1.08","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565890","7.836","0.002","12.9703","0.0012","5.5885","0.0005","90","","100.542","0.016","90","","558.4","0.16","296","2","296","","","","480000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0932","0.0544","","","0.0953","0.1117","","","","","","1.043","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565891","7.808","0.006","12.9522","0.0008","5.5722","0.0004","90","","100.54","0.02","90","","554","0.4","296","2","296","","","","550000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0337","0.0222","","","0.0441","0.048","","","","","","1.098","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565892","7.756","0.005","12.7163","0.0005","5.468","0.0003","90","","100.006","0.018","90","","531.1","0.3","296","2","296","","","","800000","","","","","4","P 1 21/c 1","-P 2ybc","14","","6-chloro-1,2,3,4-tetrazolo[1,5-b]pyridazine","","- C4 H2 Cl N5 -","- C4 H2 Cl N5 -","- C16 H8 Cl4 N20 -","4","1","","Olejniczak, Anna; Katrusiak, Anna; Podsiadło, Marcin; Katrusiak, Andrzej","Stochastic hydration of a high-nitrogen-content molecular compound recrystallized under pressure","IUCrJ","2022","9","1","49","54","10.1107/S2052252521010381","","x-ray","0.71073","MoKα","","0.0607","0.0538","","","0.128","0.1326","","","","","","1.13","","","","has coordinates","271676","2022-01-01","05:14:00",""
"1565934","6.8611","0.0006","7.6716","0.0006","7.6014","0.0007","90","","117.787","0.012","90","","353.97","0.07","15","2","15","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0266","0.023","","","0.0547","0.0577","","","","","","1.112","","","","has coordinates","273468","2022-03-06","04:38:15",""
"1565935","6.856","0.0009","7.6675","0.0008","7.6008","0.001","90","","117.821","0.017","90","","353.38","0.09","30","2","30","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0588","0.0505","","","0.1202","0.1267","","","","","","1.051","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565936","6.8648","0.001","7.6684","0.001","7.6055","0.001","90","","117.792","0.01","90","","354.18","0.09","113","2","113","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0156","0.0148","","","0.0423","0.0426","","","","","","1.206","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565937","6.8717","0.001","7.6629","0.001","7.6098","0.001","90","","117.833","0.01","90","","354.35","0.09","153","2","153","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.016","0.0151","","","0.0435","0.0438","","","","","","1.232","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565938","6.8815","0.001","7.6534","0.001","7.6172","0.001","90","","117.884","0.01","90","","354.6","0.09","193","2","193","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0167","0.0156","","","0.0444","0.0448","","","","","","1.202","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565939","6.8937","0.001","7.6466","0.001","7.6275","0.001","90","","117.943","0.01","90","","355.2","0.09","233","2","233","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0163","0.0151","","","0.044","0.0445","","","","","","1.2","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565940","6.907","0.001","7.6356","0.001","7.6373","0.001","90","","118.021","0.01","90","","355.57","0.09","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0166","0.0157","","","0.0454","0.0457","","","","","","1.211","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565941","6.9227","0.001","7.6212","0.001","7.6488","0.001","90","","118.112","0.01","90","","355.94","0.09","313","2","313","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe0 H2 Mg O5 S -","- H2 Mg O5 S -","- H8 Mg4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0185","0.0172","","","0.048","0.0484","","","","","","1.18","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565942","7.0304","0.0008","7.5789","0.0006","7.7374","0.0008","90","","118.314","0.014","90","","362.95","0.08","45","2","45","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0177","0.0172","","","0.042","0.0424","","","","","","1.121","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565943","7.032","0.0008","7.5783","0.0006","7.7396","0.0008","90","","118.328","0.014","90","","363.06","0.08","60","2","60","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0188","0.0177","","","0.0424","0.0436","","","","","","1.094","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565944","7.0337","0.0009","7.5789","0.0007","7.7406","0.0009","90","","118.325","0.016","90","","363.23","0.09","75","2","75","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.02","0.0187","","","0.0501","0.0516","","","","","","1.12","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565945","7.0404","0.001","7.5756","0.001","7.745","0.001","90","","118.368","0.01","90","","363.48","0.09","113","2","113","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0129","0.0127","","","0.0321","0.0322","","","","","","1.193","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565946","7.0482","0.001","7.5706","0.001","7.7498","0.001","90","","118.404","0.01","90","","363.74","0.09","153","2","153","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.013","0.0128","","","0.0331","0.0332","","","","","","1.182","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565947","7.058","0.001","7.5663","0.001","7.7576","0.001","90","","118.454","0.01","90","","364.23","0.09","193","2","193","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0131","0.0128","","","0.0337","0.0338","","","","","","1.168","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565948","7.0696","0.001","7.562","0.001","7.7669","0.001","90","","118.515","0.01","90","","364.85","0.09","233","2","233","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0134","0.0132","","","0.0352","0.0353","","","","","","1.146","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565949","7.0802","0.001","7.5565","0.001","7.7755","0.001","90","","118.579","0.01","90","","365.31","0.09","273","2","273","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.014","0.0137","","","0.0358","0.036","","","","","","1.101","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565950","7.0923","0.001","7.5523","0.001","7.7848","0.001","90","","118.648","0.01","90","","365.93","0.09","313","2","313","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- Fe H2 Mg0 O5 S -","- Fe H2 O5 S -","- Fe4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.015","0.0146","","","0.0377","0.0379","","","","","","1.128","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565951","6.9143","0.001","7.629","0.0008","7.5815","0.001","90","","118.191","0.016","90","","352.48","0.09","15","2","15","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0331","0.0269","","","0.0593","0.065","","","","","","1.146","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565952","6.9142","0.001","7.6267","0.0008","7.581","0.001","90","","118.179","0.016","90","","352.38","0.09","30","2","30","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0337","0.0285","","","0.0584","0.0617","","","","","","1.113","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565953","6.9295","0.001","7.6205","0.001","7.5982","0.001","90","","118.381","0.01","90","","353.01","0.09","113","2","113","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0118","0.0116","","","0.0284","0.0284","","","","","","1.147","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565954","6.9354","0.001","7.6179","0.001","7.6043","0.001","90","","118.397","0.01","90","","353.42","0.09","153","2","153","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.012","0.0118","","","0.0294","0.0295","","","","","","1.139","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565955","6.9432","0.001","7.6126","0.001","7.6107","0.001","90","","118.441","0.01","90","","353.72","0.09","193","2","193","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0119","0.0117","","","0.0298","0.0299","","","","","","1.135","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565956","6.9526","0.001","7.6051","0.001","7.6184","0.001","90","","118.497","0.01","90","","354.02","0.09","233","2","233","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0123","0.0122","","","0.0318","0.0319","","","","","","1.161","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565957","6.9641","0.001","7.599","0.001","7.6275","0.001","90","","118.553","0.01","90","","354.56","0.09","273","2","273","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0124","0.0121","","","0.0317","0.0319","","","","","","1.16","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565958","6.9765","0.001","7.5904","0.001","7.6373","0.001","90","","118.616","0.01","90","","355.03","0.09","313","2","313","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- Co H2 O5 S -","- Co H2 O5 S -","- Co4 H8 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0124","0.0122","","","0.033","0.033","","","","","","1.207","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565959","6.7979","0.0011","7.6403","0.0009","7.4489","0.0012","90","","117.51","0.02","90","","343.14","0.11","15","2","15","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.028","0.026","","","0.0641","0.0661","","","","","","1.107","","","","has coordinates","273468","2022-03-06","04:38:16",""
"1565960","6.7999","0.0008","7.6222","0.0006","7.4405","0.0009","90","","117.579","0.015","90","","341.82","0.08","45","2","45","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0212","0.0199","","","0.0501","0.0513","","","","","","1.106","","","","has coordinates","273468","2022-03-06","04:38:20",""
"1565961","6.8026","0.0009","7.6191","0.0007","7.445","0.001","90","","117.611","0.017","90","","341.93","0.09","75","2","75","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0227","0.0209","","","0.0509","0.052","","","","","","1.12","","","","has coordinates","273468","2022-03-06","04:38:24",""
"1565962","6.8037","0.001","7.6178","0.001","7.4371","0.001","90","","117.58","0.01","90","","341.66","0.09","113","2","113","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0166","0.0161","","","0.0419","0.0422","","","","","","1.123","","","","has coordinates","273468","2022-03-06","04:38:24",""
"1565963","6.8069","0.001","7.6152","0.001","7.4398","0.001","90","","117.597","0.01","90","","341.77","0.09","153","2","153","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0161","0.0155","","","0.0409","0.0413","","","","","","1.11","","","","has coordinates","273468","2022-03-06","04:38:27",""
"1565964","6.8115","0.001","7.6122","0.001","7.4444","0.001","90","","117.629","0.01","90","","341.98","0.09","193","2","193","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0167","0.016","","","0.0416","0.042","","","","","","1.118","","","","has coordinates","273468","2022-03-06","04:38:30",""
"1565965","6.8176","0.001","7.6098","0.001","7.4513","0.001","90","","117.676","0.01","90","","342.35","0.09","233","2","233","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0172","0.0163","","","0.0433","0.0437","","","","","","1.128","","","","has coordinates","273468","2022-03-06","04:38:30",""
"1565966","6.8252","0.001","7.607","0.001","7.4587","0.001","90","","117.724","0.01","90","","342.79","0.09","273","2","273","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0162","0.0154","","","0.0408","0.0411","","","","","","1.127","","","","has coordinates","273468","2022-03-06","04:38:30",""
"1565967","6.8332","0.001","7.6026","0.001","7.4669","0.001","90","","117.776","0.01","90","","343.21","0.09","313","2","313","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","","","","- H2 Ni O5 S -","- H2 Ni O5 S -","- H8 Ni4 O20 S4 -","4","0.5","","Wildner, Manfred; Zakharov, Boris A.; Bogdanov, Nikita E.; Talla, Dominik; Boldyreva, Elena V.; Miletich, Ronald","Crystallography relevant to Mars and Galilean icy moons: crystal behavior of kieserite-type monohydrate sulfates at extraterrestrial conditions down to 15 K","IUCrJ","2022","9","2","194","203","10.1107/S2052252521012720","","","0.71073","MoKα","","0.0166","0.0159","","","0.0416","0.0419","","","","","","1.133","","","","has coordinates","273468","2022-03-06","04:38:30",""
"1566428","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","2","23","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0287","0.0283","","","0.0633","0.0633","","","","","","2.281","","","","has coordinates","273207","2022-03-02","03:20:35",""
"1566429","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0304","0.0285","","","0.0635","0.0637","","","","","","2.25","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566430","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23.15","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0207","0.0189","","","0.0315","0.0317","","","","","","1.128","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566431","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23.15","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0203","0.0184","","","0.0304","0.0306","","","","","","1.0897","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566432","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23.15","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.0191","","","0.0321","0.0324","","","","","","1.1517","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566433","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23.15","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0206","0.0187","","","0.031","0.0312","","","","","","1.1103","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566434","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0203","0.0185","","","0.0303","0.0306","","","","","","1.088","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566435","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0187","0.0183","","","0.03","0.0301","","","","","","1.093","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566436","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0205","0.0187","","","0.0308","0.031","","","","","","1.105","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566437","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.019","","","0.0318","0.032","","","","","","1.141","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566438","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0207","0.0189","","","0.0313","0.0316","","","","","","1.124","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566439","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0213","0.0194","","","0.0329","0.0331","","","","","","1.179","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566440","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0208","0.0189","","","0.0314","0.0317","","","","","","1.128","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566441","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0205","0.0187","","","0.0309","0.0311","","","","","","1.109","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566442","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0207","0.0188","","","0.0312","0.0314","","","","","","1.117","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566443","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0206","0.0187","","","0.031","0.0312","","","","","","1.112","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566444","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0202","0.0183","","","0.0301","0.0303","","","","","","1.078","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566445","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0206","0.0188","","","0.0312","0.0314","","","","","","1.118","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566446","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.019","","","0.032","0.0322","","","","","","1.147","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566447","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0206","0.0188","","","0.0312","0.0314","","","","","","1.117","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566448","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.019","","","0.0318","0.032","","","","","","1.14","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566449","5.9279","0.001","12.2597","0.0017","5.7939","0.0009","90","","90","","90","","421.07","0.11","23","","23","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C3 H7 N O2 -","- C3 H7 N O2 -","- C12 H28 N4 O8 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0209","0.0191","","","0.0319","0.0322","","","","","","1.145","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566450","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15.15","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0342","","","0.0397","0.0406","","","","","","1.4968","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566451","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15.15","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0342","","","0.0398","0.0407","","","","","","1.5005","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566452","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15.15","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0344","","","0.04","0.0409","","","","","","1.508","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566453","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15.15","","15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0342","","","0.0396","0.0405","","","","","","1.4948","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566454","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0341","","","0.0394","0.0403","","","","","","1.487","","","","has coordinates","273207","2022-03-02","03:20:36",""
"1566456","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0343","","","0.0398","0.0407","","","","","","1.502","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566457","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0484","0.0344","","","0.0399","0.0408","","","","","","1.505","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566458","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0344","","","0.0398","0.0407","","","","","","1.5","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566459","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0486","0.0346","","","0.0402","0.0411","","","","","","1.516","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566460","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0344","","","0.0398","0.0407","","","","","","1.5","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566461","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0482","0.0343","","","0.0397","0.0406","","","","","","1.496","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566462","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0482","0.0343","","","0.0396","0.0405","","","","","","1.494","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566463","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0343","","","0.0397","0.0406","","","","","","1.497","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566464","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0481","0.0341","","","0.0395","0.0404","","","","","","1.49","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566465","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0483","0.0343","","","0.0398","0.0407","","","","","","1.5","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566466","5.3386","0.0001","9.9878","0.0002","22.3493","0.0004","90","","90","","90","","1191.68","0.04","15","2","15","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","8-hydroxyquinolinium hydrogen maleate","","","- C13 H11 N O5 -","- C13 H11 N O5 -","- C52 H44 N4 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.35307","synchrotron","","0.0485","0.0346","","","0.0403","0.0412","","","","","","1.52","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566467","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","15.15","","14.9","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0169","0.0151","","","0.0304","0.0305","","","","","","2.6817","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566468","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","15.15","","14.9","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0166","0.0148","","","0.029","0.0291","","","","","","2.5592","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566469","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","15.15","","14.9","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0171","0.0153","","","0.0311","0.0311","","","","","","2.7402","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566470","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","15.15","","14.9","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0166","0.0148","","","0.0295","0.0296","","","","","","2.5998","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566471","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0166","0.0148","","","0.0284","0.0285","","","","","","2.504","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566472","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0147","0.0147","","","0.0284","0.0284","","","","","","2.6","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566473","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0171","0.0153","","","0.0302","0.0303","","","","","","2.662","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566474","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0178","0.016","","","0.0318","0.0319","","","","","","2.807","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566475","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0172","0.0154","","","0.0302","0.0303","","","","","","2.667","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566476","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0181","0.0163","","","0.0325","0.0326","","","","","","2.868","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566477","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0173","0.0155","","","0.0305","0.0305","","","","","","2.687","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566478","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0169","0.0151","","","0.0293","0.0294","","","","","","2.585","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566479","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0172","0.0153","","","0.0299","0.03","","","","","","2.638","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566480","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.017","0.0152","","","0.0295","0.0296","","","","","","2.603","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566481","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0164","0.0145","","","0.0277","0.0278","","","","","","2.448","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566482","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0173","0.0155","","","0.0306","0.0307","","","","","","2.699","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566483","10.195","0.002","11.759","0.002","6.6206","0.0013","90","","103.67","0.03","90","","771.2","0.3","14.9","0.2","14.9","0.2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","Magnesium bis(hydrogen maleate) hexahydrate","","","- C8 H18 Mg O14 -","- C8 H18 Mg O14 -","- C16 H36 Mg2 O28 -","2","0.5","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.3532","synchrotron","","0.0181","0.0163","","","0.033","0.0331","","","","","","2.914","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566484","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.15","","122.4","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0157","0.0126","","","0.0211","0.0218","","","","","","0.6903","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566485","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.15","","122.4","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0154","0.0123","","","0.0205","0.0212","","","","","","0.6735","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566486","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.15","","122.4","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0159","0.0127","","","0.0215","0.0222","","","","","","0.7026","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566487","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.15","","122.4","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0155","0.0123","","","0.0207","0.0214","","","","","","0.6794","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566488","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0156","0.0124","","","0.0207","0.0214","","","","","","0.68","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566489","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0164","0.0133","","","0.0222","0.0228","","","","","","0.726","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566490","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0158","0.0126","","","0.0213","0.022","","","","","","0.697","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566491","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0161","0.0129","","","0.0217","0.0224","","","","","","0.709","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566492","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0159","0.0128","","","0.0215","0.0222","","","","","","0.704","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566493","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0166","0.0135","","","0.0229","0.0235","","","","","","0.747","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566494","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.016","0.0129","","","0.0216","0.0223","","","","","","0.708","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566495","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0157","0.0126","","","0.0211","0.0218","","","","","","0.692","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566496","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0159","0.0127","","","0.0214","0.0221","","","","","","0.701","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566497","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0158","0.0126","","","0.0212","0.0219","","","","","","0.694","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566498","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0154","0.0122","","","0.0205","0.0212","","","","","","0.672","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566499","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0158","0.0127","","","0.0213","0.022","","","","","","0.698","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566500","8.264","0.004","8.901","0.002","8.9223","0.0014","90","","90","","90","","656.3","0.4","122.4","0.5","122.4","0.5","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","xylitol","","","- C5 H12 O5 -","- C5 H12 O5 -","- C20 H48 O20 -","4","1","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.71073","MoKα","","0.0162","0.013","","","0.0219","0.0226","","","","","","0.715","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566501","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.026","0.0151","","","0.0216","0.0216","","","","","","2.3133","","","","has coordinates","273207","2022-03-02","03:20:37",""
"1566502","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0248","0.0138","","","0.018","0.018","","","","","","1.9273","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566503","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0262","0.0152","","","0.0221","0.0221","","","","","","2.3617","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566504","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.026","0.015","","","0.0212","0.0212","","","","","","2.2661","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566505","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0214","0.0105","","","0.0133","0.0133","","","","","","1.4453","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566506","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0283","0.0138","","","0.0174","0.0174","","","","","","1.882","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566507","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0256","0.0112","","","0.014","0.014","","","","","","1.516","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566508","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0249","0.0105","","","0.0132","0.0133","","","","","","1.438","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566509","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123.15","","123","","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0218","0.0109","","","0.014","0.014","","","","","","1.5201","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566510","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0287","0.0141","","","0.0179","0.0179","","","","","","1.937","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566511","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.029","0.0145","","","0.0188","0.0188","","","","","","2.032","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566512","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0287","0.0142","","","0.0181","0.0182","","","","","","1.952","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566513","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0294","0.0149","","","0.0195","0.0196","","","","","","2.099","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566514","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0288","0.0142","","","0.0183","0.0183","","","","","","1.975","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566515","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0285","0.014","","","0.0178","0.0178","","","","","","1.915","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566516","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0286","0.014","","","0.018","0.018","","","","","","1.929","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566517","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0286","0.014","","","0.0179","0.0179","","","","","","1.924","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566518","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0284","0.0138","","","0.0176","0.0176","","","","","","1.886","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566519","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0287","0.0142","","","0.0181","0.0181","","","","","","1.957","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566520","5.578","0.0006","5.578","0.0006","4.686","0.0007","90","","90","","90","","145.8","0.03","123","2","123","2","","","","","","","","4","P -4 21 m","P -4 2ab","113","urea","","","- C H4 N2 O -","- C H4 N2 O -","- C2 H8 N4 O2 -","2","0.25","","Ruth, Paul Niklas; Herbst-Irmer, Regine; Stalke, Dietmar","Hirshfeld atom refinement based on projector augmented wave densities with periodic boundary conditions","IUCrJ","2022","9","2","286","297","10.1107/S2052252522001385","","","0.5996","synchrotron","","0.0292","0.0146","","","0.0196","0.0196","","","","","","2.125","","","","has coordinates","273207","2022-03-02","03:20:38",""
"1566581","33.3132","0.0005","14.4948","0.0002","31.7714","0.0005","90","","102.245","0.002","90","","14992.4","0.4","100","0.1","100.15","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C68.39 H67.65 Cl6 N12 O4 Zn3 -","- C68.3618 H66.5897 Cl6 N12 O4 Zn3 -","- C546.894 H532.718 Cl48 N96 O32 Zn24 -","8","1","LT5046","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.54184","CuKα","","0.1001","0.086","","","0.2275","0.2347","","","","","","1.088","","","","has coordinates,has disorder","273583","2022-03-10","03:10:39",""
"1566582","33.306","0.0013","14.488","0.0004","31.8026","0.0011","90","","102.247","0.004","90","","14996.7","0.9","100.01","0.1","100","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C68.62 H68.92 Cl6 N12 O4 Zn3 -","- C68.774 H69.234 Cl6 N12 O4 Zn3 -","- C550.192 H553.872 Cl48 N96 O32 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.39222","CuKβ","","0.1257","0.0738","","","0.1901","0.254","","","","","","1.049","","","","has coordinates,has disorder","273583","2022-03-10","03:10:43",""
"1566583","34.4866","0.0013","14.9746","0.0006","31.0009","0.0012","90","","101.933","0.004","90","","15663.6","1.1","100","0.1","100.15","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C54.5 H43 I6 N12 O4 Zn3 -","- C54.5 H43 I6 N12 O4 Zn3 -","- C436 H344 I48 N96 O32 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.54184","CuKα","","0.1393","0.1227","","","0.3415","0.3555","","","","","","1.066","","","","has coordinates,has disorder","273583","2022-03-10","03:10:45",""
"1566584","34.4862","0.0008","15.0052","0.0004","31.125","0.0007","90","","101.958","0.002","90","","15756.8","0.7","100.01","0.1","100.15","","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C55 H42 I6 N12 O4 Zn3 -","- C54.9998 H41.9996 I6 N12 O4 Zn3 -","- C439.998 H335.997 I48 N96 O32 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.39222","CuKβ","","0.1783","0.1233","","","0.3944","0.4217","","","","","","1.165","","","","has coordinates,has disorder","273583","2022-03-10","03:10:48",""
"1566585","34.5713","0.0005","15.1587","0.0003","29.5198","0.0005","90","","100.649","0.0014","90","","15203.6","0.5","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C63 H78 I6 N12 Zn3 -","- C63 H78 I6 N12 Zn3 -","- C504 H624 I48 N96 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.54184","CuKα","","0.1024","0.0942","","","0.2452","0.2507","","","","","","1.09","","","","has coordinates,has disorder","273583","2022-03-10","03:10:49",""
"1566586","34.595","0.0006","15.1725","0.0003","29.535","0.0004","90","","100.647","0.0015","90","","15235.8","0.5","100","0.1","100","0.1","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C64.69 H81.39 I6 N12 Zn3 -","- C64.692 H81.384 I6 N12 Zn3 -","- C517.536 H651.072 I48 N96 Zn24 -","8","1","","Meurer, Florian; von Essen, Carolina; Kühn, Clemens; Puschmann, Horst; Bodensteiner, Michael","The benefits of Cu Kβ radiation for the single-crystal X-ray structure determination of crystalline sponges","IUCrJ","2022","9","3","","","10.1107/S2052252522002147","","","1.39222","","","0.1111","0.0869","","","0.1699","0.1796","","","","","","1.167","","","","has coordinates,has disorder","273583","2022-03-10","03:10:49",""
"1566971","13.6961","0.0012","3.76836","0.00013","28.7891","0.0032","90","","105.163","0.012","90","","1434.1","0.2","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone Model A from Rietveld refinement Attention! This is a wrong structural model, which fits well to the powder data, fits well to the pair-distribution function, behaves well in lattice-energy minimisations, and agrees with solid-state NMR data. Further discussion see publication.","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, wrong structural model A","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C80 H40 F8 N8 O8 -","4","1","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","","1.54056","CuKα~1~","","0.00951","","","","","","","","4.045","","","","","","","has coordinates","287932","2023-12-01","13:54:32",""
"1566972","14.2172","0.0015","3.76778","0.00016","13.7038","0.0013","90","","102.504","0.012","90","","716.66","0.11","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone from Rietveld refinement Remark: This is the correct structural model. The model which fits well to the powder data, fits well to the pair-distribution function, has the lowest energy in lattice-energy minimisations, and agrees with solid-state NMR data. Three wrong structural models are deposited in the CSD as well. Further discussion see publication.","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, wrong structural model A","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C40 H20 F4 N4 O4 -","2","0.5","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","","1.54056","CuKα~1~","","0.01504","","","","","","","","5.275","","","","","","","has coordinates","287932","2023-12-01","13:54:42",""
"1566973","3.8854","0.00045","7.0333","0.001","14.1014","0.0029","102.713","0.016","86.084","0.014","105.939","0.016","361.44","0.11","300","","300","","","","","","","","","5","P -1","-P 1","2","4,11-Difluoro-quinacridone Model C from Rietveld refinement Attention! This is a wrong structural model, which fits quite well to the powder data, fits well to the pair-distribution function, and agrees with solid-state NMR data, but has an unfavourable lattice energy. Further discussion see publication.","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, wrong structural model A","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","1","0.5","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","","1.54056","CuKα~1~","","0.01941","","","","","","","","7.768","","","","","","","has coordinates","287932","2023-12-01","13:54:57",""
"1566974","14.3352","0.0024","3.77265","0.00033","27.374","0.0041","90","","103.686","0.023","90","","1438.4","0.4","300","","300","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone Model D from Rietveld refinement Attention! This is a wrong structural model, which fits quite well to the powder data, fits well to the pair-distribution function, but does not agree with solid-state NMR data, and has an unfavourable lattice energy. Further discussion see publication.","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione, wrong structural model D","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C80 H40 F8 N8 O8 -","4","1","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","","1.54056","CuKα~1~","","0.01734","","","","","","","","6.786","","","","","","","has coordinates","287932","2023-12-01","13:55:02",""
"1566975","14.166","0.017","3.758","0.003","13.762","0.014","90","","103.09","0.15","90","","713.6","1.3","298","","298","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","4,11-Difluoro-quinacridone (Structural model B) Structure refined by fit to the pair-distribution function","4,11-Difluoroquino[2,3-b]acridine-7,14(5H,12H)-dione","","- C20 H10 F2 N2 O2 -","- C20 H10 F2 N2 O2 -","- C40 H20 F4 N4 O4 -","2","0.5","","Schlesinger, Carina; Fitterer, Arnd; Buchsbaum, Christian; Habermehl, Stefan; Chierotti, Michele R.; Nervi, Carlo; Schmidt, Martin U.","Ambiguous structure determination from powder data: four different structural models of 4,11-difluoroquinacridone with similar X-ray powder patterns, fit to the PDF, SSNMR and DFT-D","IUCrJ","2022","9","4","","","10.1107/S2052252522004237","powder diffraction","x-ray","0.1631","Synchrotron","","","","","","","","","","","","","","","","","has coordinates","287932","2023-12-01","13:55:12",""
"1567020","7.2378","0.0004","7.7475","0.0004","17.8746","0.0012","83.578","0.005","83.241","0.005","67.104","0.005","914.53","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C18 H11 Br1.5 N5 -","- C18 H11 Br1.5 N5 -","- C36 H22 Br3 N10 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0723","0.0659","","","","0.215","","","","","","1.055","","","","has coordinates","275679","2022-05-28","02:04:37",""
"1567021","13.2712","0.0006","12.5807","0.0005","7.7388","0.0005","90","","90.466","0.004","90","","1292.03","0.11","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C31 H10 N9 -","- C31 H10 N9 -","- C62 H20 N18 -","2","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.1794","0.136","","","","0.3914","","","","","","1.064","","","","has coordinates","275679","2022-05-28","02:04:38",""
"1567022","13.3766","0.0002","12.8023","0.0002","7.7861","0.0001","90","","90.396","0.001","90","","1333.35","0.03","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C31 H10 N9 -","- C31 H10 N9 -","- C62 H20 N18 -","2","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.086","0.0801","","","","0.2436","","","","","","1.063","","","","has coordinates","275679","2022-05-28","02:04:38",""
"1567023","7.168","0.0004","7.6291","0.0004","13.6797","0.0008","78.422","0.005","83.441","0.005","69.68","0.005","686.44","0.07","293","2","293","2","","","","","","","","4","P 1","P 1","1","","","","- C30 H15 I N9 -","- C30 H15 I N9 -","- C30 H15 I N9 -","1","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0424","0.0421","","","","0.1145","","","","","","1.032","","","","has coordinates","275679","2022-05-28","02:04:38",""
"1567024","8.0361","0.0003","13.0398","0.0003","14.2071","0.0004","92.624","0.002","98.576","0.002","104.767","0.003","1418","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C31 H16 Br2 N9 -","- C31 H16 Br2 N9 -","- C62 H32 Br4 N18 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0456","0.0416","","","","0.1124","","","","","","0.778","","","","has coordinates","275679","2022-05-28","02:04:38",""
"1567025","13.0864","0.0002","25.3377","0.0004","7.8403","0.0001","90","","92.651","0.001","90","","2596.9","0.07","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C31 H17 N9 -","- C31 H17 N9 -","- C124 H68 N36 -","4","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0533","0.0468","","","","0.1416","","","","","","0.929","","","","has coordinates,has disorder","275679","2022-05-28","02:04:38",""
"1567026","7.8212","0.0005","9.7542","0.0007","13.2653","0.0007","78.103","0.005","75.829","0.005","82.246","0.005","956.32","0.11","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C48 H26 N14 -","- C48 H26 N14 -","- C48 H26 N14 -","1","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0765","0.0686","","","","0.2069","","","","","","0.928","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567027","7.5693","0.0003","13.03","0.0003","18.5239","0.0005","105.159","0.002","90.971","0.003","98.382","0.003","1741.66","0.1","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C36 H22 Br2 I N10 -","- C36 H22 Br2 I N10 -","- C72 H44 Br4 I2 N20 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0414","0.0381","","","","0.1125","","","","","","0.898","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567028","6.6911","0.0002","7.8201","0.0003","27.6491","0.0006","97.673","0.002","90.168","0.002","108.973","0.003","1354.23","0.08","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H14 Br2 N9 -","- C30 H14 Br2 N9 -","- C60 H28 Br4 N18 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0472","0.0434","","","","0.1177","","","","","","1.042","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567029","7.7274","0.0004","13.1422","0.0006","13.3145","0.0006","99.902","0.004","106.251","0.005","97.225","0.004","1256.99","0.11","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C30 H16 N9 -","- C30 H16 N9 -","- C60 H32 N18 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0925","0.0815","","","","0.238","","","","","","1.699","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567030","7.2867","0.0005","7.7545","0.0004","13.1305","0.0007","92.616","0.005","103.414","0.005","113.979","0.006","651.19","0.08","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C29 H8 N9 -","- C29 H8 N9 -","- C29 H8 N9 -","1","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.1347","0.1198","","","","0.3926","","","","","","1.558","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567031","7.1249","0.0013","7.6572","0.0013","14.4249","0.001","89.017","0.01","83.589","0.012","68.34","0.017","726.6","0.2","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C36 H16 N10 -","- C36 H16 N10 -","- C36 H16 N10 -","1","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.1394","0.1281","","","","0.3816","","","","","","1.481","","","","has coordinates,has disorder","275679","2022-05-28","02:04:39",""
"1567032","7.2179","0.001","7.6887","0.0014","14.5445","0.0013","89.176","0.01","82.57","0.009","69.284","0.014","748.2","0.2","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C36 H16 N10 -","- C36 H16 N10 -","- C36 H16 N10 -","1","0.5","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.1164","0.1078","","","","0.3477","","","","","","1.4","","","","has coordinates,has disorder","275679","2022-05-28","02:04:39",""
"1567033","7.0634","0.0004","7.8154","0.0005","13.468","0.0008","73.628","0.005","89.55","0.005","67.258","0.006","653.56","0.08","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C15 H9 N5 -","- C15 H9 N5 -","- C30 H18 N10 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0663","0.0592","","","","0.1813","","","","","","0.996","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567034","7.1924","0.0003","7.8489","0.0005","13.617","0.0009","106.174","0.006","90.739","0.004","112.525","0.005","675.74","0.08","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C15 H9 N5 -","- C15 H9 N5 -","- C30 H18 N10 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0647","0.0589","","","","0.193","","","","","","1.018","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567035","9.1474","0.0002","11.3666","0.0005","15.9321","0.0006","106.234","0.004","91.277","0.003","99.804","0.003","1562.98","0.1","293","2","293","2","","","","","","","","4","P -1","-P 1","2","","","","- C37 H20 N9 O -","- C37 H20 N9 O -","- C74 H40 N18 O2 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0529","0.0458","","","","0.1796","","","","","","0.712","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567036","7.5381","0.0005","8.013","0.0007","13.3368","0.0012","103.618","0.008","90.811","0.006","115.727","0.008","699.07","0.12","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C16 H8 N5 -","- C16 H8 N5 -","- C32 H16 N10 -","2","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0817","0.0725","","","","0.2367","","","","","","1.066","","","","has coordinates","275679","2022-05-28","02:04:39",""
"1567037","7.0735","0.0005","7.8171","0.0004","13.8419","0.0004","74.353","0.004","88.928","0.004","67.934","0.006","680.1","0.07","298","2","298","2","","","","","","","","4","P 1","P 1","1","","","","- C30 H15 I N9 -","- C30 H15 I N9 -","- C30 H15 I N9 -","1","1","","Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka","Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals","IUCrJ","2022","9","4","","","10.1107/S2052252522004717","","","1.54184","CuKα","","0.0629","0.0625","","","","0.146","","","","","","1.099","","","","has coordinates","275679","2022-05-28","02:04:40",""
"1567090","21.57","0.003","21.57","0.003","6.7","0.0013","90","","90","","90","","3117.3","0.9","293","2","293","2","","","","","","","","4","P 42/n m c :2","-P 4ac 2a","137","","","","- C12 H6 Ga O5 -","- C12 H6 Ga O5 -","- C96 H48 Ga8 O40 -","8","0.5","","Samperisi, Laura; Zou, Xiaodong; Huang, Zhehao","How to get maximum structure information from anisotropic displacement parameters obtained by three-dimensional electron diffraction: an experimental study on metal–organic frameworks","IUCrJ","2022","9","4","","","10.1107/S2052252522005632","","","0.0251","","","0.2065","0.188","","","0.4609","0.4714","","","","","","1.71","","","","has coordinates","275938","2022-06-09","02:12:41",""
"1567116","12.9189","0.0001","12.9189","0.0001","29.4056","0.0001","90","","90","","90","","4907.74","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25.5 H26 N2 O9 S -","- C25.5 H26 N2 O9 S -","- C204 H208 N16 O72 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0482","0.0479","","0.1358","0.1354","0.1298","","","","","","0.9986","","","","has coordinates,has disorder","276036","2022-06-15","02:04:05",""
"1567117","12.917","0.0001","12.917","0.0001","29.3859","0.0002","90","","90","","90","","4903","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C51 H53 N4 O18 S2 -","- C51 H53 N4 O18 S2 -","- C204 H212 N16 O72 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0401","0.0389","","0.1022","0.1011","0.1022","","","","","","1.0044","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567118","12.9076","0.0001","12.9076","0.0001","29.467","0.0002","90","","90","","90","","4909.38","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25.5 H25.5 N2 O8.5 S -","- C25.5 H25.5 N2 O8.5 S -","- C204 H204 N16 O68 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0513","0.0504","","0.1456","0.1444","0.1456","","","","","","1.0266","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567119","12.8885","0.0001","12.8885","0.0001","29.5227","0.0001","90","","90","","90","","4904.12","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C25.5 H28 N2 O7.5 S -","- C25.5 H28 N2 O7.5 S -","- C204 H224 N16 O60 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0332","0.0323","","0.0459","0.0453","0.0459","","","","","","1.1032","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567120","12.8625","0.0001","12.8625","0.0001","29.5499","0.0001","90","","90","","90","","4888.85","0.06","120","","120","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C25 H26.5 Br0.5 N2 O7 S -","- C25 H26.5 Br0.5 N2 O7 S -","- C200 H212 Br4 N16 O56 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0747","0.0735","","0.2147","0.2128","0.2147","","","","","","0.9938","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567121","12.8788","0.0001","12.8788","0.0001","29.3261","0.0001","90","","90","","90","","4864.13","0.06","120","","120","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C33.33 H35.33 Cl0.67 N2.67 O9.33 S1.33 -","- C33.3333 H35.3333 Cl0.666667 N2.66667 O9.33333 S1.33333 -","- C200 H212 Cl4 N16 O56 S8 -","6","0.75","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.033","0.0324","","0.0895","0.0889","0.0895","","","","","","0.9885","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567122","12.8425","0.0001","12.8425","0.0001","29.4534","0.0002","90","","90","","90","","4857.74","0.06","119.97","0.1","119.97","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C50 H48 F6 N4 O14 S2 -","- C50 H48 F6 N4 O14 S2 -","- C200 H192 F24 N16 O56 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","x-ray","1.54184","CuKα","","0.0228","0.0226","","","0.0716","0.0718","","","","1.67","1.67","1.66","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567123","12.9104","0.0001","12.9104","0.0001","29.4495","0.0001","90","","90","","90","","4908.6","0.06","95","","95","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C50 H53 I N4 O14 S2 -","- C50 H53 I N4 O14 S2 -","- C200 H212 I4 N16 O56 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0358","0.0356","","0.0794","0.0792","0.0794","","","","","","0.9968","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567124","13.2792","0.0001","13.2792","0.0001","28.2737","0.0001","90","","90","","90","","4985.7","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C53 H60 N4 O14 S2 -","- C53 H60 N4 O14 S2 -","- C212 H240 N16 O56 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0224","0.0223","","0.0603","0.0601","0.0603","","","","","","0.8635","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567125","12.9696","0.0001","12.9696","0.0001","29.2499","0.0001","90","","90","","90","","4920.14","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C26 H29 N2 O7 S -","- C26 H29 N2 O7 S -","- C208 H232 N16 O56 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0361","0.036","","0.0909","0.0908","0.0909","","","","","","1.1151","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567126","12.8876","0.0001","12.8876","0.0001","29.4547","0.0002","90","","90","","90","","4892.14","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C50 H52 N6 O15 S2 -","- C50 H52 N6 O15 S2 -","- C200 H208 N24 O60 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0393","0.0389","","0.106","0.1056","0.106","","","","","","1.0243","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567127","12.9268","0.0001","12.9268","0.0001","29.3204","0.0002","90","","90","","90","","4899.5","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C50 H53 N5 O16 S2 -","- C50 H53 N5 O16 S2 -","- C200 H212 N20 O64 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.54184","CuKα","","0.0374","0.0362","","0.0932","0.0922","0.0932","","","","","","0.9999","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567128","13.185","0.0001","13.185","0.0001","28.593","0.0001","90","","90","","90","","4970.73","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C26 H30.5 N2 O7 S -","- C26 H30.5 N2 O7 S -","- C208 H244 N16 O56 S8 -","8","1","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0277","0.0274","","0.0598","0.0595","0.0598","","","","","","0.93","","","","has coordinates","276036","2022-06-15","02:04:06",""
"1567129","12.9133","0.0001","12.9133","0.0001","29.3418","0.0001","90","","90","","90","","4892.84","0.06","120","","120","","","","","","","","","5","P 41 21 2","P 4abw 2nw","92","","","","- C51 H53 N4 O17 S2 -","- C51 H53 N4 O17 S2 -","- C204 H212 N16 O68 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0302","0.0301","","0.0755","0.0754","0.0755","","","","","","1.0911","","","","has coordinates","276036","2022-06-15","02:04:07",""
"1567130","12.9492","0.0001","12.9492","0.0001","29.6806","0.0003","90","","90","","90","","4976.9","0.07","120","","120","","","","","","","","","6","P 41 21 2","P 4abw 2nw","92","","","","- C51 H54 F3 N4 O14 S2 -","- C51 H54 F3 N4 O14 S2 -","- C204 H216 F12 N16 O56 S8 -","4","0.5","ED5027","Jirát, Jan; Babor, Martin; Ridvan, Luděk; Skořepová, Eliška; Dušek, Michal; Šoóš, Miroslav","Structure–property relations of a unique and systematic dataset of 19 isostructural multicomponent apremilast forms","IUCrJ","2022","9","4","","","10.1107/S2052252522005577","","","1.5418","CuKα","","0.0672","0.067","","0.1606","0.1605","0.1606","","","","","","0.974","","","","has coordinates","276036","2022-06-15","02:04:07",""
"1567346","6.1732","0.0003","6.1732","0.0003","5.6881","0.0005","90","","90","","90","","216.76","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.27552","synchrotron","","0.0632","0.0334","","","0.065","0.083","","","","","","1.4392","","","","has coordinates","276901","2022-07-23","04:17:50",""
"1567347","6.1732","0.0003","6.1732","0.0003","5.6881","0.0005","90","","90","","90","","216.76","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.27552","synchrotron","","0.0607","0.0306","","","0.06","0.0785","","","","","","1.3912","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567348","6.1732","0.0003","6.1732","0.0003","5.6881","0.0005","90","","90","","90","","216.76","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.27552","synchrotron","","0.0611","0.031","","","0.0617","0.0789","","","","","","1.3986","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567349","6.1711","0.0003","6.1711","0.0003","5.6747","0.0005","90","","90","","90","","216.11","0.02","293","3","293","3","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.50014","synchrotron","","0.0207","0.02","","","0.0593","0.0596","","","","","","1.3806","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567350","6.1711","0.0003","6.1711","0.0003","5.6747","0.0005","90","","90","","90","","216.11","0.02","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.50014","synchrotron","","0.0783","0.0776","","","0.1468","0.1485","","","","","","0.9361","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567351","6.1918","0.0004","6.1918","0.0004","5.7067","0.0004","90","","90","","90","","218.79","0.03","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.029","0.0152","","","0.022","0.0255","","","","","","0.9287","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567352","6.1918","0.0004","6.1918","0.0004","5.7067","0.0004","90","","90","","90","","218.79","0.03","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.03","0.0159","","","0.0231","0.0265","","","","","","0.9349","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567353","6.1737","0.0005","6.1737","0.0005","5.6843","0.0003","90","","90","","90","","216.65","0.03","293","3","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0441","0.0296","","","0.0588","0.0709","","","","","","1.1654","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567354","6.1737","0.0005","6.1737","0.0005","5.6843","0.0003","90","","90","","90","","216.65","0.03","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0452","0.0306","","","0.0624","0.0751","","","","","","1.1553","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567355","6.1665","0.0003","6.1665","0.0003","5.6756","0.0004","90","","90","","90","","215.82","0.02","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0339","0.0162","","","0.0255","0.0289","","","","","","1.0567","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567356","6.1665","0.0003","6.1665","0.0003","5.6756","0.0004","90","","90","","90","","215.82","0.02","293","2","293","2","","","","","","","","2","P 42/n m c :2","-P 4ac 2a","137","","","","- H2 O -","- H2 O -","- H20 O10 -","10","0.625","","Chodkiewicz, Michal L.; Gajda, Roman; Lavina, Barbara; Tkachev, Sergey; Prakapenka, Vitali B.; Dera, Przemyslaw; Wozniak, Krzysztof","Accurate crystal structure of ice VI from X-ray diffraction with Hirshfeld atom refinement","IUCrJ","2022","9","5","","","10.1107/S2052252522006662","","x-ray","0.56087","AgKα","","0.0347","0.0171","","","0.0261","0.0294","","","","","","1.0414","","","","has coordinates","276901","2022-07-23","04:17:51",""
"1567357","11.74147","0.00013","11.22116","0.00009","6.35094","0.00005","90","","90","","90","","836.755","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","Molybdenumhexacarbonyl","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.62303","synchrotron","","0.0234","0.0231","","","0.0796","0.08","","","","","","1.0215","","","","has coordinates","276902","2022-07-23","04:19:37",""
"1567358","11.74147","0.00013","11.22116","0.00009","6.35094","0.00005","90","","90","","90","","836.755","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.62303","synchrotron","","0.0132","0.0129","","","0.0358","0.036","","","","","","1.0375","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567359","11.74147","0.00013","11.22116","0.00009","6.35094","0.00005","90","","90","","90","","836.755","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.62303","synchrotron","","0.0133","0.013","","","0.036","0.0362","","","","","","1.0451","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567360","11.78656","0.00017","11.2619","0.00012","6.3733","0.00007","90","","90","","90","","845.986","0.018","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61988","synchrotron","","0.037","0.0362","","","0.1141","0.1149","","","","","","0.955","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567361","11.78656","0.00017","11.2619","0.00012","6.3733","0.00007","90","","90","","90","","845.986","0.018","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61988","synchrotron","","0.0282","0.0277","","","0.1007","0.1015","","","","","","1.0106","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567362","11.78656","0.00017","11.2619","0.00012","6.3733","0.00007","90","","90","","90","","845.986","0.018","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61988","synchrotron","","0.0143","0.0137","","","0.0362","0.0366","","","","","","1.0878","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567363","11.7976","0.0002","11.2734","0.0001","6.3799","0.0001","90","","90","","90","","848.52","0.02","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61954","synchrotron","","0.0201","0.0192","","","0.0572","0.0576","","","","","","1.0123","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567364","11.7976","0.0002","11.2734","0.0001","6.3799","0.0001","90","","90","","90","","848.52","0.02","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61954","synchrotron","","0.0227","0.0218","","","0.0682","0.0688","","","","","","1.0078","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567365","11.7976","0.0002","11.2734","0.0001","6.3799","0.0001","90","","90","","90","","848.52","0.02","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61954","synchrotron","","0.0152","0.0143","","","0.0367","0.037","","","","","","1.0632","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567366","11.80112","0.00014","11.27663","0.00009","6.38185","0.00005","90","","90","","90","","849.277","0.014","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","MoCO6_20018_henke","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61936","synchrotron","","0.0288","0.0279","","","0.0944","0.0953","","","","","","1.0119","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567367","11.80112","0.00014","11.27663","0.00009","6.38185","0.00005","90","","90","","90","","849.277","0.014","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61936","synchrotron","","0.0167","0.0157","","","0.0426","0.0431","","","","","","1.043","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567368","11.80112","0.00014","11.27663","0.00009","6.38185","0.00005","90","","90","","90","","849.277","0.014","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61936","synchrotron","","0.016","0.0151","","","0.0399","0.0403","","","","","","1.0548","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567369","11.80973","0.00013","11.28599","0.00008","6.38709","0.00005","90","","90","","90","","851.3","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61902","synchrotron","","0.0211","0.0203","","","0.0638","0.0643","","","","","","1.063","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567370","11.80973","0.00013","11.28599","0.00008","6.38709","0.00005","90","","90","","90","","851.3","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61902","synchrotron","","0.0178","0.0169","","","0.0493","0.0497","","","","","","1.0256","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567371","11.80973","0.00013","11.28599","0.00008","6.38709","0.00005","90","","90","","90","","851.3","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61902","synchrotron","","0.0154","0.0145","","","0.0389","0.0392","","","","","","1.0835","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567372","11.82125","0.00012","11.2974","0.00008","6.39402","0.00005","90","","90","","90","","853.917","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61868","synchrotron","","0.0252","0.0244","","","0.0803","0.0812","","","","","","1.0251","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567373","11.82125","0.00012","11.2974","0.00008","6.39402","0.00005","90","","90","","90","","853.917","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61868","synchrotron","","0.0172","0.0163","","","0.046","0.0465","","","","","","1.0431","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567374","11.82125","0.00012","11.2974","0.00008","6.39402","0.00005","90","","90","","90","","853.917","0.013","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61868","synchrotron","","0.0157","0.0149","","","0.0398","0.0402","","","","","","1.0608","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567375","11.8622","0.00011","11.33684","0.00008","6.41647","0.00004","90","","90","","90","","862.886","0.011","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61683","synchrotron","","0.0151","0.0143","","","0.039","0.0394","","","","","","1.0602","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567376","11.8622","0.00011","11.33684","0.00008","6.41647","0.00004","90","","90","","90","","862.886","0.011","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61683","synchrotron","","0.0151","0.0143","","","0.0386","0.0391","","","","","","1.0596","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1567377","11.8622","0.00011","11.33684","0.00008","6.41647","0.00004","90","","90","","90","","862.886","0.011","110","","110","","","","","","","","","3","P n m a","-P 2ac 2n","62","","","","- C6 Mo O6 -","- C6 Mo O6 -","- C24 Mo4 O24 -","4","0.5","LT5050","Meurer, Florian; Dolomanov, Oleg V.; Hennig, Christoph; Peyerimhoff, Norbert; Kleemiss, Florian; Puschmann, Horst; Bodensteiner, Michael","Refinement of anomalous dispersion correction parameters in single-crystal structure determinations","IUCrJ","2022","9","5","","","10.1107/S2052252522006844","","x-ray","0.61683","synchrotron","","0.0148","0.014","","","0.0378","0.0383","","","","","","1.0685","","","","has coordinates","276902","2022-07-23","04:19:38",""
"1571164","9.5838","0.0003","9.5838","0.0003","23.227","0.0008","90","","90","","120","","1847.56","0.1","296","2","296","2","","","","","","","","5","P 32 2 1","P 32 2""","154","","","","- C6 H17 Br3 N2 O -","- C6 H17 Br3 N2 O -","- C36 H102 Br18 N12 O6 -","6","1","CT5016","Budzianowski, Armand; Petřiček, Vaclav; Katrusiak, Andrzej","Metal-free enantiomorphic perovskite [dabcoH<sub>2</sub>]<sup>2+</sup>[H<sub>3</sub>O]<sup>+</sup>Br<sup>-</sup> <sub>3</sub> and its one-dimensional polar polymorph.","IUCrJ","2022","9","Pt 5","544","550","10.1107/S2052252522006406","","x-ray","0.71073","MoKα","","0.0705","0.0415","","","0.0652","0.074","","","","","","1.08","","","","has coordinates,has disorder","290375","2024-03-07","03:07:04",""
"1571165","16.0425","0.0001","16.0425","0.0001","7.9666","0.0007","90","","90","","120","","1775.61","0.16","299","2","299","2","","","","","","","","5","P 3 c 1","P 3 -2""c","158","dabco hydronium tri-bromide","(1,4-diazabicyclo[2.2.2]octane) hydronium tri-bromide","","- C6 H17 Br3 N2 O -","- C6 H17 Br3 N2 O -","- C36 H102 Br18 N12 O6 -","6","1","","Budzianowski, Armand; Petřiček, Vaclav; Katrusiak, Andrzej","Metal-free enantiomorphic perovskite [dabcoH<sub>2</sub>]<sup>2+</sup>[H<sub>3</sub>O]<sup>+</sup>Br<sup>-</sup> <sub>3</sub> and its one-dimensional polar polymorph.","IUCrJ","2022","9","Pt 5","544","550","10.1107/S2052252522006406","","x-ray","1.54184","CuKα","","0.0319","0.0287","","","0.0782","0.0814","","","","","","1.053","","","","has coordinates,has disorder","290375","2024-03-07","03:07:15",""