# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-12-22T15:20:39+01:00
# Query:
# SELECT data.*
# FROM
#  data JOIN jaltnames
#  ON altname = journal
# WHERE
#  (status is null or status != 'retracted') and
#  (journal_id IN (SELECT DISTINCT(journal_id) FROM jaltnames WHERE altname LIKE 'J. Mater. Chem. A') AND volume = 5 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"7236621","3.839","0.001","16.867","0.003","26.618","0.005","92.87","0.03","91.46","0.03","93.89","0.03","1716.7","0.6","298","2","298","2","","","","","","","","3","P -1","-P 1","2","","","","- C38 H16 O4 -","- C38 H16 O4 -","- C114 H48 O12 -","3","1.5","","Węcławski, Marek K.; Jakešová, Marie; Charyton, Martyna; Demitri, Nicola; Koszarna, Beata; Oppelt, Kerstin; Sariciftci, Serdar; Gryko, Daniel T.; Głowacki, Eric Daniel","Biscoumarin-containing acenes as stable organic semiconductors for photocatalytic oxygen reduction to hydrogen peroxide","J. Mater. Chem. A","2017","5","39","20780","","10.1039/C7TA05882A","","","0.7","Synchrotron","","0.0683","0.0583","","","0.1618","0.1708","","","","","","1.036","","","","has coordinates","236365","2020-10-21","18:00:00",""
"7236622","3.798","0.001","16.829","0.003","26.367","0.005","92.78","0.03","92.17","0.03","93.76","0.03","1678.3","0.6","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C38 H16 O4 -","- C38 H16 O4 -","- C114 H48 O12 -","3","1.5","","Węcławski, Marek K.; Jakešová, Marie; Charyton, Martyna; Demitri, Nicola; Koszarna, Beata; Oppelt, Kerstin; Sariciftci, Serdar; Gryko, Daniel T.; Głowacki, Eric Daniel","Biscoumarin-containing acenes as stable organic semiconductors for photocatalytic oxygen reduction to hydrogen peroxide","J. Mater. Chem. A","2017","5","39","20780","","10.1039/C7TA05882A","","","0.7","Synchrotron","","0.0693","0.0662","","","0.178","0.1811","","","","","","1.05","","","","has coordinates","236365","2020-10-21","18:00:00",""
"7236623","7.334","0.002","10.849","0.002","24.774","0.005","90","","92.14","0.03","90","","1969.8","0.8","298","2","298","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C30 H8 F4 O4 -","- C30 H8 F4 O4 -","- C120 H32 F16 O16 -","4","1","","Węcławski, Marek K.; Jakešová, Marie; Charyton, Martyna; Demitri, Nicola; Koszarna, Beata; Oppelt, Kerstin; Sariciftci, Serdar; Gryko, Daniel T.; Głowacki, Eric Daniel","Biscoumarin-containing acenes as stable organic semiconductors for photocatalytic oxygen reduction to hydrogen peroxide","J. Mater. Chem. A","2017","5","39","20780","","10.1039/C7TA05882A","","","0.7","Synchrotron","","0.1081","0.0599","","","0.1481","0.1835","","","","","","1.006","","","","has coordinates","236365","2020-10-21","18:00:00",""
"7236624","8.91","0.002","9.404","0.002","11.968","0.002","77.86","0.03","74.36","0.03","67.64","0.03","886.5","0.4","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C30 H12 O4 -","- C30 H12 O4 -","- C60 H24 O8 -","2","1","","Węcławski, Marek K.; Jakešová, Marie; Charyton, Martyna; Demitri, Nicola; Koszarna, Beata; Oppelt, Kerstin; Sariciftci, Serdar; Gryko, Daniel T.; Głowacki, Eric Daniel","Biscoumarin-containing acenes as stable organic semiconductors for photocatalytic oxygen reduction to hydrogen peroxide","J. Mater. Chem. A","2017","5","39","20780","","10.1039/C7TA05882A","","","0.7","Synchrotron","","0.0937","0.0662","","","0.1734","0.2007","","","","","","1.016","","","","has coordinates","236365","2020-10-21","18:00:00",""
"7236625","9.009","0.002","9.437","0.002","12.056","0.002","77.63","0.03","74.11","0.03","68.35","0.03","908.9","0.4","298","2","298","2","","","","","","","","3","P -1","-P 1","2","","","","- C30 H12 O4 -","- C30 H12 O4 -","- C60 H24 O8 -","2","1","","Węcławski, Marek K.; Jakešová, Marie; Charyton, Martyna; Demitri, Nicola; Koszarna, Beata; Oppelt, Kerstin; Sariciftci, Serdar; Gryko, Daniel T.; Głowacki, Eric Daniel","Biscoumarin-containing acenes as stable organic semiconductors for photocatalytic oxygen reduction to hydrogen peroxide","J. Mater. Chem. A","2017","5","39","20780","","10.1039/C7TA05882A","","","0.7","Synchrotron","","0.0957","0.0596","","","0.1479","0.1778","","","","","","1.002","","","","has coordinates","236365","2020-10-21","18:00:00",""
"7236626","7.239","0.001","10.792","0.002","24.598","0.005","90","","94.27","0.03","90","","1916.3","0.6","100","2","100","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C30 H8 F4 O4 -","- C30 H8 F4 O4 -","- C120 H32 F16 O16 -","4","1","","Węcławski, Marek K.; Jakešová, Marie; Charyton, Martyna; Demitri, Nicola; Koszarna, Beata; Oppelt, Kerstin; Sariciftci, Serdar; Gryko, Daniel T.; Głowacki, Eric Daniel","Biscoumarin-containing acenes as stable organic semiconductors for photocatalytic oxygen reduction to hydrogen peroxide","J. Mater. Chem. A","2017","5","39","20780","","10.1039/C7TA05882A","","","0.7","Synchrotron","","0.0949","0.0537","","","0.1373","0.1636","","","","","","1.017","","","","has coordinates","236365","2020-10-21","18:00:00",""
"7236629","6.3241","0.0009","18.197","0.003","7.7647","0.0011","90","","95.544","0.004","90","","889.4","0.2","170","","170","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C2 H3 K N10 O3 -","- C2 H3 K N10 O3 -","- C8 H12 K4 N40 O12 -","4","1","","Wang, Binshen; Qi, Xiujuan; Zhang, Wenquan; Wang, Kangcai; Li, Wei; Zhang, Qinghua","Synthesis of 1-(2H-tetrazol-5-yl)-5-nitraminotetrazole and its derivatives from 5-aminotetrazole and cyanogen azide: a promising strategy towards the development of C‒N linked bistetrazolate energetic materials","J. Mater. Chem. A","2017","5","39","20867","","10.1039/C7TA05905A","","","0.71073","MoKα","","0.066","0.0547","","","0.1672","0.1818","","","","","","1.182","","","","has coordinates","236370","2020-10-21","18:00:00",""
"7236630","3.6735","0.0006","20.633","0.004","7.9016","0.0013","90","","92.69","0.004","90","","598.24","0.18","170","","170","","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C2 H14 N14 O4 -","- C2 H14 N14 O4 -","- C4 H28 N28 O8 -","2","1","","Wang, Binshen; Qi, Xiujuan; Zhang, Wenquan; Wang, Kangcai; Li, Wei; Zhang, Qinghua","Synthesis of 1-(2H-tetrazol-5-yl)-5-nitraminotetrazole and its derivatives from 5-aminotetrazole and cyanogen azide: a promising strategy towards the development of C‒N linked bistetrazolate energetic materials","J. Mater. Chem. A","2017","5","39","20867","","10.1039/C7TA05905A","","","0.71073","MoKα","","0.0292","0.0282","","","0.0668","0.0674","","","","","","1.105","","","","has coordinates","236370","2020-10-21","18:00:00",""
"7236631","7.7628","0.0008","8.472","0.0009","8.6864","0.0009","96.566","0.002","99.093","0.002","107.015","0.002","531.54","0.1","170","","170","","","","","","","","","4","P -1","-P 1","2","","","","- C2 H10 N12 O5 -","- C2 H10 N12 O5 -","- C4 H20 N24 O10 -","2","1","","Wang, Binshen; Qi, Xiujuan; Zhang, Wenquan; Wang, Kangcai; Li, Wei; Zhang, Qinghua","Synthesis of 1-(2H-tetrazol-5-yl)-5-nitraminotetrazole and its derivatives from 5-aminotetrazole and cyanogen azide: a promising strategy towards the development of C‒N linked bistetrazolate energetic materials","J. Mater. Chem. A","2017","5","39","20867","","10.1039/C7TA05905A","","","0.71073","MoKα","","0.041","0.0363","","","0.1031","0.1108","","","","","","1.085","","","","has coordinates","236370","2020-10-21","18:00:00",""
"7236632","6.6274","0.0011","9.3787","0.0014","11.2469","0.0018","102.272","0.003","91.229","0.003","105.997","0.003","654.25","0.18","298","","298","","","","","","","","","4","P -1","-P 1","2","","","","- C3 H11 N15 O6 -","- C3 H11 N15 O6 -","- C6 H22 N30 O12 -","2","1","","Wang, Binshen; Qi, Xiujuan; Zhang, Wenquan; Wang, Kangcai; Li, Wei; Zhang, Qinghua","Synthesis of 1-(2H-tetrazol-5-yl)-5-nitraminotetrazole and its derivatives from 5-aminotetrazole and cyanogen azide: a promising strategy towards the development of C‒N linked bistetrazolate energetic materials","J. Mater. Chem. A","2017","5","39","20867","","10.1039/C7TA05905A","","","0.71073","MoKα","","0.079","0.0641","","","0.1742","0.1898","","","","","","1.033","","","","has coordinates","236370","2020-10-21","18:00:00",""
"7236633","7.767","0.003","11.993","0.004","7.36","0.003","90","","101.904","0.014","90","","670.8","0.4","170","","170","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C8 H8 K4 N36 -","- C8 H8 K4 N36 -","- C8 H8 K4 N36 -","1","0.25","","Wang, Binshen; Qi, Xiujuan; Zhang, Wenquan; Wang, Kangcai; Li, Wei; Zhang, Qinghua","Synthesis of 1-(2H-tetrazol-5-yl)-5-nitraminotetrazole and its derivatives from 5-aminotetrazole and cyanogen azide: a promising strategy towards the development of C‒N linked bistetrazolate energetic materials","J. Mater. Chem. A","2017","5","39","20867","","10.1039/C7TA05905A","","","0.71073","MoKα","","0.0308","0.0259","","","0.0631","0.0657","","","","","","1.061","","","","has coordinates","236370","2020-10-21","18:00:00",""
"7236634","6.663","0.009","16.418","0.017","16.589","0.017","90","","99.96","0.03","90","","1787","4","170","","170","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C2 H7 N11 O3 -","- C2 H7 N11 O3 -","- C16 H56 N88 O24 -","8","2","","Wang, Binshen; Qi, Xiujuan; Zhang, Wenquan; Wang, Kangcai; Li, Wei; Zhang, Qinghua","Synthesis of 1-(2H-tetrazol-5-yl)-5-nitraminotetrazole and its derivatives from 5-aminotetrazole and cyanogen azide: a promising strategy towards the development of C‒N linked bistetrazolate energetic materials","J. Mater. Chem. A","2017","5","39","20867","","10.1039/C7TA05905A","","","0.71073","MoKα","","0.0809","0.0545","","","0.1613","0.1812","","","","","","1","","","","has coordinates","236370","2020-10-21","18:00:00",""
"7236640","18.125","0.008","18.125","0.008","22.375","0.011","90","","90","","90","","7351","6","296","2","296","2","","","","","","","","5","I 41/a m d :2","-I 4bd 2","141","","","","- C36 H68 Co4 N16 O28 -","- C36 H20 Co4 N16 O28 -","- C144 H80 Co16 N64 O112 -","4","0.125","","Li, Jiantang; Dai, Cong; Cao, Yu; Sun, Xiaodong; Li, Guanghua; Huo, Qisheng; Liu, Yunling","Lewis basic site (LBS)-functionalized zeolite-like supramolecular assemblies (ZSAs) with high CO2 uptake performance and highly selective CO2/CH4 separation","J. Mater. Chem. A","2017","5","40","21429","","10.1039/C7TA06003C","","","0.71073","MoKα","","0.0957","0.0755","","","0.2691","0.2999","","","","","","1.132","","","","has coordinates,has disorder","236376","2020-10-21","18:00:00",""
"7236641","19.1419","0.0002","19.1419","0.0002","21.8929","0.0003","90","","90","","90","","8021.83","0.16","296","2","296","2","","","","","","","","5","I 41/a m d :2","-I 4bd 2","141","","","","- C32 H64 Co4 N20 O24 -","- C32 H44 Co4 N20 O24 -","- C128 H176 Co16 N80 O96 -","4","0.125","","Li, Jiantang; Dai, Cong; Cao, Yu; Sun, Xiaodong; Li, Guanghua; Huo, Qisheng; Liu, Yunling","Lewis basic site (LBS)-functionalized zeolite-like supramolecular assemblies (ZSAs) with high CO2 uptake performance and highly selective CO2/CH4 separation","J. Mater. Chem. A","2017","5","40","21429","","10.1039/C7TA06003C","","","0.71073","MoKα","","0.1164","0.073","","","0.2192","0.2628","","","","","","1.049","","","","has coordinates,has disorder","236376","2020-10-21","18:00:00",""
"7236642","19.597","0.004","19.597","0.004","20.713","0.005","90","","90","","90","","7955","3","296","2","296","2","","","","","","","","5","I 41/a m d :2","-I 4bd 2","141","","","","- C44 H86 Co4 N16 O25 -","- C44 H16 Co4 N16 O25 -","- C176 H64 Co16 N64 O100 -","4","0.125","","Li, Jiantang; Dai, Cong; Cao, Yu; Sun, Xiaodong; Li, Guanghua; Huo, Qisheng; Liu, Yunling","Lewis basic site (LBS)-functionalized zeolite-like supramolecular assemblies (ZSAs) with high CO2 uptake performance and highly selective CO2/CH4 separation","J. Mater. Chem. A","2017","5","40","21429","","10.1039/C7TA06003C","","","0.71073","MoKα","","0.0857","0.0667","","","0.2156","0.2439","","","","","","1.059","","","","has coordinates,has disorder","236376","2020-10-21","18:00:00",""
"7236647","13.9664","0.0003","13.9664","0.0003","7.706","0.0005","90","","90","","90","","1503.13","0.11","195","2","195","2","","","","","","","","8","P 4/m m m","-P 4 2","123","","[(TPyP-Fe)Zn(SiF6)]n","","- C40 H24 F6 Fe N8 O2 Si Zn -","- C40 H24 F6 Fe N8 O2 Si Zn -","- C40 H24 F6 Fe N8 O2 Si Zn -","1","0.0625","","Lin, Qipu; Mao, Chengyu; Kong, Aiguo; Bu, Xianhui; Zhao, Xiang; Feng, Pingyun","Porphyrinic coordination lattices with fluoropillars","J. Mater. Chem. A","2017","5","40","21189","","10.1039/C7TA06658A","","","0.71073","MoKα","","0.0973","0.0883","","","0.2524","0.2595","","","","","","0.993","","","","has coordinates","236384","2020-10-21","18:00:00",""
"7236648","13.985","0.01","13.985","0.01","24.4","0.04","90","","90","","90","","4772","9","195","2","195","2","","","","","","","","7","I 4/m","-I 4","87","","[(TPyP-Zn)2F2Zn2(SiF6)]n","","- C84 H52 Cl12 F8 N16 Si Zn4 -","- C84 H52 Cl12 F8 N16 Si Zn4 -","- C168 H104 Cl24 F16 N32 Si2 Zn8 -","2","0.125","","Lin, Qipu; Mao, Chengyu; Kong, Aiguo; Bu, Xianhui; Zhao, Xiang; Feng, Pingyun","Porphyrinic coordination lattices with fluoropillars","J. Mater. Chem. A","2017","5","40","21189","","10.1039/C7TA06658A","","","0.71073","MoKα","","0.2014","0.0875","","","0.2165","0.278","","","","","","0.992","","","","has coordinates","236384","2020-10-21","18:00:00",""
"7236649","33.0984","0.0019","33.0984","0.0019","9.3673","0.0011","90","","90","","120","","8887.1","1.3","195","2","195","2","","","","","","","","4","R -3 :H","-R 3","148","","[TPyP-Cu]n","","- C40 H24 Cu N8 -","- C40 H24 Cu N8 -","- C360 H216 Cu9 N72 -","9","0.5","","Lin, Qipu; Mao, Chengyu; Kong, Aiguo; Bu, Xianhui; Zhao, Xiang; Feng, Pingyun","Porphyrinic coordination lattices with fluoropillars","J. Mater. Chem. A","2017","5","40","21189","","10.1039/C7TA06658A","","","0.71073","MoKα","","0.0736","0.0444","","","0.0836","0.0899","","","","","","1.002","","","","has coordinates","236384","2020-10-21","18:00:00",""