# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-11-24T15:14:11+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 'Physical chemistry chemical physics : PCCP') AND volume = 20 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
"7228925","9.6258","0.0016","10.1155","0.0017","12.305","0.002","109.255","0.002","94.577","0.002","100.77","0.002","1098.2","0.3","100","","100","","","","","","","","","6","P -1","-P 1","2","","","","- C13 H28 Cl4 Fe N O4 -","- C13 H28 Cl4 Fe N O4 -","- C26 H56 Cl8 Fe2 N2 O8 -","2","1","","Oba, Yukiko; Okuhata, Megumi; Osakai, Toshiyuki; Mochida, Tomoyuki","Solvate and protic ionic liquids from aza-crown ethers: synthesis, thermal properties, and LCST behavior.","Physical chemistry chemical physics : PCCP","2018","20","5","3118","3127","10.1039/c7cp02807e","","","0.71073","MoKα","","0.0911","0.0586","","","0.1446","0.1649","","","","","","1.032","","","","has coordinates,has disorder","230912","2020-10-21","18:00:00",""
"7229495","23.205","0.013","9.153","0.005","19.653","0.011","90","","99.912","0.001","90","","4112","4","123","2","123","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C46 H61 O3 P S -","- C46 H59 O3 P S -","- C184 H236 O12 P4 S4 -","4","1","","Hisamitsu, Shota; Yanai, Nobuhiro; Kouno, Hironori; Magome, Eisuke; Matsuki, Masaya; Yamada, Teppei; Monguzzi, Angelo; Kimizuka, Nobuo","Two-dimensional structural ordering in a chromophoric ionic liquid for triplet energy migration-based photon upconversion.","Physical chemistry chemical physics : PCCP","2018","20","5","3233","3240","10.1039/c7cp06266d","","","0.71075","MoKα","","0.1429","0.0914","","","0.2355","0.2767","","","","","","1.072","","","","has coordinates,has disorder","230911","2020-10-21","18:00:00",""
"7229515","12.36487","0.00018","9.88933","0.00014","9.81295","0.00015","90","","104.362","0.0015","90","","1162.43","0.03","120","2","120","2","","","","","","","","4","P 1 c 1","P -2yc","7","","","","- C30 H18 N2 S3 -","- C30 H18 N2 S3 -","- C60 H36 N4 S6 -","2","1","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.0363","0.0356","","","0.0952","0.0958","","","","","","0.992","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229516","8.7193","0.0003","11.6007","0.0004","18.7861","0.0009","87.754","0.003","87.804","0.003","78.925","0.003","1862.47","0.13","120","2","120","2","","","","","","","","6","P -1","-P 1","2","","","","- C41 H34 Cl3 N3 O4 S -","- C41 H34 Cl3 N3 O4 S -","- C82 H68 Cl6 N6 O8 S2 -","2","1","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.1121","0.1021","","","0.3062","0.3289","","","","","","1.409","","","","has coordinates,has disorder","230921","2020-10-21","18:00:00",""
"7229517","9.1049","0.0007","8.6592","0.0007","13.7163","0.0008","90","","100.773","0.007","90","","1062.35","0.14","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H26 N2 O3 S -","- C24 H26 N2 O3 S -","- C48 H52 N4 O6 S2 -","2","0.5","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.0849","0.0715","","","0.2188","0.2373","","","","","","1.044","","","","has coordinates,has disorder","230921","2020-10-21","18:00:00",""
"7229518","27.433","0.0009","14.3097","0.0004","8.5187","0.0003","90","","93.32","0.003","90","","3338.47","0.19","150","2","150","2","","","","","","","","5","P 1 c 1","P -2yc","7","","","","- C40 H33 N3 O S4 -","- C40 H33 N3 O S4 -","- C160 H132 N12 O4 S16 -","4","2","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","0.6889","","","0.0388","0.0357","","","0.0921","0.094","","","","","","1.031","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229519","8.7955","0.0003","9.477","0.0004","12.8838","0.0005","90","","92.537","0.003","90","","1072.88","0.07","120","2","120","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C24 H26 N2 O2 S2 -","- C24 H26 N2 O2 S2 -","- C48 H52 N4 O4 S4 -","2","0.5","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.0452","0.0398","","","0.0998","0.1066","","","","","","1.035","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229520","13.41","0.0003","8.3348","0.0002","18.3351","0.0004","90","","101.022","0.002","90","","2011.51","0.08","120","2","120","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C24 H26 N2 O4 -","- C24 H26 N2 O4 -","- C96 H104 N8 O16 -","4","1","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","1.54184","CuKα","","0.0448","0.0371","","","0.0999","0.1062","","","","","","1.032","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229521","9.07634","0.00015","18.5416","0.0005","31.2516","0.0005","90","","90","","90","","5259.33","0.19","100","2","100","2","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C31 H19 Cl3 N2 O2 S -","- C31 H19 Cl3 N2 O2 S -","- C248 H152 Cl24 N16 O16 S8 -","8","1","","Pearce, Nicholas; Davies, E. Stephen; Horvath, Raphael; Pfeiffer, Constance R.; Sun, Xue-Zhong; Lewis, William; McMaster, Jonathan; George, Michael W.; Champness, Neil R.","Thionated naphthalene diimides: tuneable chromophores for applications in photoactive dyads.","Physical chemistry chemical physics : PCCP","2018","20","2","752","764","10.1039/c7cp06952a","","x-ray","0.6889","","","0.0427","0.0387","","","0.1005","0.1052","","","","","","1.053","","","","has coordinates","230921","2020-10-21","18:00:00",""
"7229592","22.8514","0.0004","12.0435","0.0002","13.7823","0.0003","90","","115.769","0.001","90","","3415.84","0.11","193","2","193","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C45 H38 S2 -","- C45 H38 S2 -","- C180 H152 S8 -","4","0.5","","Uematsu, K.; Noguchi, K.; Nakano, K.","Synthesis and properties of [7]helicene and [7]helicene-like compounds with a cyclopenta[1,2-b:4,3-b']dithiophene or dithieno[2,3-b:3',2'-d]heterole skeleton.","Physical chemistry chemical physics : PCCP","2018","20","5","3286","3295","10.1039/c7cp06342c","","","1.54187","CuKα","","0.0415","0.0388","","","0.1075","0.1098","","","","","","1.07","","","","has coordinates","230914","2020-10-21","18:00:00",""
"7229593","12.014","0.0002","9.11776","0.00017","21.2612","0.0004","90","","104.426","0.0007","90","","2255.54","0.07","193","2","193","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C30 H17 O P S2 -","- C30 H17 O P S2 -","- C120 H68 O4 P4 S8 -","4","1","","Uematsu, K.; Noguchi, K.; Nakano, K.","Synthesis and properties of [7]helicene and [7]helicene-like compounds with a cyclopenta[1,2-b:4,3-b']dithiophene or dithieno[2,3-b:3',2'-d]heterole skeleton.","Physical chemistry chemical physics : PCCP","2018","20","5","3286","3295","10.1039/c7cp06342c","","","1.54187","CuKα","","0.0352","0.0344","","","0.0924","0.0931","","","","","","1.062","","","","has coordinates","230914","2020-10-21","18:00:00",""
"7229594","12.1314","0.0002","12.3033","0.0002","14.3697","0.0003","83.5273","0.0007","85.5012","0.0007","81.3505","0.0007","2102.73","0.07","193","2","193","2","","","","","","","","6","P -1","-P 1","2","","","","- C26.5 H15.5 Cl1.5 N O S2 -","- C26.5 H15.5 Cl1.5 N O S2 -","- C106 H62 Cl6 N4 O4 S8 -","4","2","","Uematsu, K.; Noguchi, K.; Nakano, K.","Synthesis and properties of [7]helicene and [7]helicene-like compounds with a cyclopenta[1,2-b:4,3-b']dithiophene or dithieno[2,3-b:3',2'-d]heterole skeleton.","Physical chemistry chemical physics : PCCP","2018","20","5","3286","3295","10.1039/c7cp06342c","","","1.54187","CuKα","","0.0762","0.0673","","","0.1837","0.1917","","","","","","1.088","","","","has coordinates","230914","2020-10-21","18:00:00",""
"7229615","14.133","0.002","8.6154","0.0013","16.031","0.002","90","","94.639","0.002","90","","1945.6","0.5","298.1","","298.1","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C23 H19 N O3 Pt -","- C23 H19 N O3 Pt -","- C92 H76 N4 O12 Pt4 -","4","1","","Okamura, Naoki; Maeda, Takeshi; Fujiwara, Hideki; Soman, Anjaly; Unni, K. N. Narayanan; Ajayaghosh, Ayyappanpillai; Yagi, Shigeyuki","Photokinetic study on remarkable excimer phosphorescence from heteroleptic cyclometalated platinum(ii) complexes bearing a benzoylated 2-phenylpyridinate ligand.","Physical chemistry chemical physics : PCCP","2017","20","1","542","552","10.1039/c7cp06944h","","","0.71075","MoKα","","","0.0339","","","","0.0369","","","","","","1.073","","","","has coordinates","230908","2020-10-21","18:00:00",""
"7229616","6.9367","0.0011","11.512","0.002","13.017","0.003","81.915","0.009","76.395","0.009","72.742","0.009","962","0.3","293.1","","293.1","","","","","","","","","6","P -1","-P 1","2","","","","- C23 H18 F N O3 Pt -","- C23 H18 F N O3 Pt -","- C46 H36 F2 N2 O6 Pt2 -","2","1","","Okamura, Naoki; Maeda, Takeshi; Fujiwara, Hideki; Soman, Anjaly; Unni, K. N. Narayanan; Ajayaghosh, Ayyappanpillai; Yagi, Shigeyuki","Photokinetic study on remarkable excimer phosphorescence from heteroleptic cyclometalated platinum(ii) complexes bearing a benzoylated 2-phenylpyridinate ligand.","Physical chemistry chemical physics : PCCP","2017","20","1","542","552","10.1039/c7cp06944h","","","0.71075","MoKα","","","0.0274","","","","0.0306","","","","","","1.061","","","","has coordinates","230908","2020-10-21","18:00:00",""
"7229617","11.922","0.003","12.312","0.002","14.055","0.003","90","","103.866","0.003","90","","2002.9","0.7","293.1","","293.1","","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C23 H17 F2 N O3 Pt -","- C23 H17 F2 N O3 Pt -","- C92 H68 F8 N4 O12 Pt4 -","4","1","","Okamura, Naoki; Maeda, Takeshi; Fujiwara, Hideki; Soman, Anjaly; Unni, K. N. Narayanan; Ajayaghosh, Ayyappanpillai; Yagi, Shigeyuki","Photokinetic study on remarkable excimer phosphorescence from heteroleptic cyclometalated platinum(ii) complexes bearing a benzoylated 2-phenylpyridinate ligand.","Physical chemistry chemical physics : PCCP","2017","20","1","542","552","10.1039/c7cp06944h","","","0.71075","MoKα","","","0.0353","","","","0.0431","","","","","","1.069","","","","has coordinates","230908","2020-10-21","18:00:00",""
"7229631","7.0914","0.0002","12.8955","0.0004","16.1234","0.0006","90","","99.027","0.001","90","","1456.18","0.08","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C19 H12 N4 -","- C19 H12 N4 -","- C76 H48 N16 -","4","1","","Reig, Marta; Puigdollers, Joaquim; Velasco, Dolores","Solid-state organization of n-type carbazole-based semiconductors for organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","2","1142","1149","10.1039/c7cp05135b","","","1.54178","CuKα","","0.0696","0.0626","","","0.1362","0.142","","","","","","1.127","","","","has coordinates,has disorder","230920","2020-10-21","18:00:00",""
"7229632","7.917","0.003","8.777","0.004","16.892","0.007","92.79","0.02","102.2","0.02","107.3","0.02","1087.5","0.8","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C25 H24 N4 -","- C25 H24 N4 -","- C50 H48 N8 -","2","1","","Reig, Marta; Puigdollers, Joaquim; Velasco, Dolores","Solid-state organization of n-type carbazole-based semiconductors for organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","2","1142","1149","10.1039/c7cp05135b","","","0.71073","MoKα","","0.2608","0.0827","","","0.2271","0.2955","","","","","","0.991","","","","has coordinates","230920","2020-10-21","18:00:00",""
"7229633","8.7842","0.0007","24.486","0.002","8.1096","0.0008","90","","110.652","0.003","90","","1632.2","0.2","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C21 H16 N4 -","- C21 H16 N4 -","- C84 H64 N16 -","4","1","","Reig, Marta; Puigdollers, Joaquim; Velasco, Dolores","Solid-state organization of n-type carbazole-based semiconductors for organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","2","1142","1149","10.1039/c7cp05135b","","","0.71073","MoKα","","0.13","0.0565","","","0.1194","0.1492","","","","","","1.025","","","","has coordinates","230920","2020-10-21","18:00:00",""
"7229634","7.7023","0.0013","8.911","0.0015","20.022","0.004","77.669","0.009","84.775","0.008","73.953","0.007","1289.4","0.4","298","2","298","2","","","","","","","","3","P -1","-P 1","2","","","","- C29 H32 N4 -","- C29 H32 N4 -","- C58 H64 N8 -","2","1","","Reig, Marta; Puigdollers, Joaquim; Velasco, Dolores","Solid-state organization of n-type carbazole-based semiconductors for organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","2","1142","1149","10.1039/c7cp05135b","","","0.71073","MoKα","","0.1773","0.0644","","","0.1438","0.1812","","","","","","1.02","","","","has coordinates","230920","2020-10-21","18:00:00",""
"7229648","7.3663","0.0012","5.1555","0.0008","10.1436","0.0013","90","","112.329","0.009","90","","356.34","0.1","298","","298","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Adipic acid","","- C6 H10 O4 -","- C6 H10 O4 -","- C12 H20 O8 -","2","0.5","","Mir, Sajjad Husain; Takasaki, Yuichi; Takamizawa, Satoshi","An organoferroelasticity driven by molecular conformational change.","Physical chemistry chemical physics : PCCP","2018","20","7","4631","4635","10.1039/c7cp07206f","","","0.71073","MoKα","","0.0997","0.0527","","","0.1262","0.1445","","","","","","1.031","","","","has coordinates","230934","2020-10-21","18:00:00",""
"7229649","7.3693","0.0014","5.1566","0.001","10.1453","0.0016","90","","112.354","0.011","90","","356.56","0.12","298","","298","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","Adipic acid","","- C6 H10 O4 -","- C6 H10 O4 -","- C12 H20 O8 -","2","0.5","","Mir, Sajjad Husain; Takasaki, Yuichi; Takamizawa, Satoshi","An organoferroelasticity driven by molecular conformational change.","Physical chemistry chemical physics : PCCP","2018","20","7","4631","4635","10.1039/c7cp07206f","","","0.71073","MoKα","","0.11","0.0547","","","0.1258","0.1488","","","","","","1.035","","","","has coordinates","230934","2020-10-21","18:00:00",""
"7229694","9.126","0.002","10.606","0.001","25.328","0.003","90","","90","","90","","2451.5","0.7","160","2","160","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0386","0.0383","","","0.1024","0.1028","","","","","","1.06","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229695","9.147","0.002","10.64","0.001","25.365","0.002","90","","90","","90","","2468.6","0.6","200","2","200","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0419","0.0416","","","0.1081","0.1085","","","","","","1.065","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229696","9.158","0.002","10.658","0.001","25.383","0.002","90","","90","","90","","2477.5","0.6","220","2","220","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0431","0.0426","","","0.1118","0.1124","","","","","","1.099","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229697","9.116","0.002","10.59","0.001","25.311","0.003","90","","90","","90","","2443.5","0.7","140","2","140","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0387","0.0385","","","0.101","0.1011","","","","","","1.083","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229698","9.203","0.002","10.737","0.001","25.458","0.002","90","","90","","90","","2515.6","0.6","300","2","300","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0445","0.0436","","","0.1192","0.1207","","","","","","1.025","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229699","9.107","0.002","10.575","0.001","25.296","0.002","90","","90","","90","","2436.2","0.6","120","2","120","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.035","0.0348","","","0.0892","0.0894","","","","","","1.061","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229700","9.136","0.002","10.622","0.001","25.346","0.003","90","","90","","90","","2459.6","0.7","180","2","180","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0397","0.0394","","","0.1034","0.1037","","","","","","1.071","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229701","9.179","0.002","10.697","0.001","25.42","0.002","90","","90","","90","","2495.9","0.6","260","2","260","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0428","0.0422","","","0.1099","0.1106","","","","","","1.071","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229702","9.168","0.002","10.677","0.001","25.402","0.001","90","","90","","90","","2486.5","0.6","240","2","240","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0413","0.0406","","","0.1062","0.1069","","","","","","1.096","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229703","9.191","0.004","10.716","0.003","25.44","0.007","90","","90","","90","","2505.6","1.5","280","2","280","2","","","","","","","","4","P b c n","-P 2n 2ab","60","4-hydroxycyanobenzene","","","- C7 H5 N O -","- C7 H5 N O -","- C112 H80 N16 O16 -","16","2","","Mohanraj, J.; Capria, E.; Benevoli, L.; Perucchi, A.; Demitri, N.; Fraleoni-Morgera, A","XRD- and infrared-probed anisotropic thermal expansion properties of an organic semiconducting single crystal.","Physical chemistry chemical physics : PCCP","2018","20","3","1984","1992","10.1039/c7cp05209j","","","0.8266","Synchrotron","","0.0507","0.0481","","","0.1249","0.1305","","","","","","1.079","","","","has coordinates","230949","2020-10-21","18:00:00",""
"7229705","9.8398","0.0003","18.2197","0.0005","10.8932","0.0003","90","","100.468","0.003","90","","1920.41","0.1","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","EtO-DATPA","","- C48 H44 N2 O4 -","- C48 H44 N2 O4 -","- C96 H88 N4 O8 -","2","0.5","","Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil","Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.","Physical chemistry chemical physics : PCCP","2018","20","2","1252","1260","10.1039/c7cp07682g","","x-ray","0.71073","MoKα","","0.054","0.0475","","","0.1174","0.1211","","","","","","1.08","","","","has coordinates","230922","2020-10-21","18:00:00",""
"7229706","12.051","0.0004","10.2594","0.0003","17.3214","0.0005","90","","103.75","0.003","90","","2080.18","0.11","120","","120","","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","nPrO-DATPA","","- C52 H52 N2 O4 -","- C52 H52 N2 O4 -","- C104 H104 N4 O8 -","2","0.5","","Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil","Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.","Physical chemistry chemical physics : PCCP","2018","20","2","1252","1260","10.1039/c7cp07682g","","x-ray","0.71073","MoKα","","0.0578","0.0405","","","0.0943","0.0994","","","","","","1.051","","","","has coordinates","230922","2020-10-21","18:00:00",""
"7229707","11.82431","0.00007","13.11889","0.00007","14.97854","0.00009","90","","93.5009","0.0005","90","","2319.16","0.02","120","","120","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","BuO-DATPA","","- C56 H60 N2 O4 -","- C56 H60 N2 O4 -","- C112 H120 N4 O8 -","2","0.5","","Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil","Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.","Physical chemistry chemical physics : PCCP","2018","20","2","1252","1260","10.1039/c7cp07682g","","x-ray","1.54184","CuKα","","0.0598","0.0578","","","0.1536","0.1559","","","","","","1.028","","","","has coordinates,has disorder","230922","2020-10-21","18:00:00",""
"7229708","12.4603","0.0002","14.8711","0.0004","24.3863","0.0006","100.569","0.002","90.6323","0.0017","94.7035","0.0018","4425.55","0.18","120","","120","","","","","","","","","4","P -1","-P 1","2","","iPrO-DATPA","","- C52 H52 N2 O4 -","- C52 H52 N2 O4 -","- C208 H208 N8 O16 -","4","2","","Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil","Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.","Physical chemistry chemical physics : PCCP","2018","20","2","1252","1260","10.1039/c7cp07682g","","x-ray","0.71073","MoKα","","0.0996","0.0783","","","0.192","0.2062","","","","","","1.059","","","","has coordinates","230922","2020-10-21","18:00:00",""
"7229754","14.0571","0.0005","13.268","0.0005","15.3305","0.0005","90","","104.964","0.001","90","","2762.32","0.17","297","2","297","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","1","","- C34 H29 N3 O3 -","- C34 H29 N3 O3 -","- C136 H116 N12 O12 -","4","1","","Bhattacharjee, Indranil; Ghosh, Nita; Raina, Abhinav; Dasgupta, Jyotishman; Ray, Debdas","Conformational switching via an intramolecular H-bond modulates the fluorescence lifetime in a novel coumarin-imidazole conjugate.","Physical chemistry chemical physics : PCCP","2018","20","9","6060","6072","10.1039/c7cp07274k","","","0.71073","MoKα","","0.1039","0.0784","","","0.2266","0.2532","","","","","","1.062","","","","has coordinates","230935","2020-10-21","18:00:00",""
"7229755","9.8322","0.0006","11.6973","0.0007","12.975","0.0007","113.245","0.002","93.22","0.002","93.119","0.002","1364.18","0.14","297","2","297","2","","","","","","","","4","P -1","-P 1","2","","3","","- C34 H29 N3 O2 -","- C34 H29 N3 O2 -","- C68 H58 N6 O4 -","2","1","","Bhattacharjee, Indranil; Ghosh, Nita; Raina, Abhinav; Dasgupta, Jyotishman; Ray, Debdas","Conformational switching via an intramolecular H-bond modulates the fluorescence lifetime in a novel coumarin-imidazole conjugate.","Physical chemistry chemical physics : PCCP","2018","20","9","6060","6072","10.1039/c7cp07274k","","","0.71073","MoKα","","0.1252","0.0565","","","0.1139","0.1332","","","","","","1.218","","","","has coordinates","230935","2020-10-21","18:00:00",""
"7229765","12.5871","0.0003","15.7676","0.0003","17.0644","0.0004","90","","102.021","0.002","90","","3312.48","0.13","170","2","170","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C34 H24 Eu N9 O9 -","- C34 H24 Eu N9 O9 -","- C136 H96 Eu4 N36 O36 -","4","0.5","","Polzin, P.; V Eliani, I; Ströh, J; Braun, M.; Ruser, N.; Heidenreich, N.; Rönfeldt, P; Bertram, F.; Näther, C; Wöhlbrandt, S; Suta, M.; Terraschke, H.","From ligand exchange to reaction intermediates: what does really happen during the synthesis of emissive complexes?","Physical chemistry chemical physics : PCCP","2018","20","11","7428","7437","10.1039/c7cp07142f","","","0.71073","MoKα","","0.0345","0.0319","","","0.0851","0.0864","","","","","","1.083","","","","has coordinates,has disorder","230945","2020-10-21","18:00:00",""
"7229847","4.914","0.006","5.655","0.007","28.95","0.03","87.035","0.005","84.31","0.004","85.513","0.004","797.3","1.6","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C32 H32 N2 O4 S4 -","- C32 H32 N2 O4 S4 -","- C32 H32 N2 O4 S4 -","1","0.5","","Cappuccino, C.; Mazzeo, P. P.; Salzillo, T.; Venuti, E.; Giunchi, A.; Della Valle, R. G.; Brillante, A.; Bettini, C.; Melucci, M.; Maini, L.","A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes.","Physical chemistry chemical physics : PCCP","2018","20","5","3630","3636","10.1039/c7cp06679a","powder diffraction","x-ray","0.775375","synchrotron","","","","","","","","","0.0171","10.5326","","","","","","","has coordinates","230913","2020-10-21","18:00:00",""
"7229848","5.406","0.006","5.135","0.005","32.36","0.03","101.877","0.003","91.55","0.003","94.423","0.002","875.6","1.5","298","","298","","","","","","","","","5","P -1","-P 1","2","","","","- C36 H40 N2 O4 S4 -","- C36 H40 N2 O4 S4 -","- C36 H40 N2 O4 S4 -","1","0.5","","Cappuccino, C.; Mazzeo, P. P.; Salzillo, T.; Venuti, E.; Giunchi, A.; Della Valle, R. G.; Brillante, A.; Bettini, C.; Melucci, M.; Maini, L.","A synergic approach of X-ray powder diffraction and Raman spectroscopy for crystal structure determination of 2,3-thienoimide capped oligothiophenes.","Physical chemistry chemical physics : PCCP","2018","20","5","3630","3636","10.1039/c7cp06679a","powder diffraction","x-ray","0.775375","synchrotron","","","","","","","","","0.0242","5.32527","","","","","","","has coordinates","230913","2020-10-21","18:00:00",""
"7229891","12.6331","0.0013","15.3655","0.0018","14.1392","0.0015","90","","95.557","0.003","90","","2731.7","0.5","296","2","296","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C40 H24 -","- C40 H24 -","- C160 H96 -","4","1","","Singh, Anuja; Pati, Avik Kumar; Mishra, Ashok Kumar","Photophysics and peripheral ring size dependent aggregate emission of cross-conjugated enediynes: applications to white light emission and vapor sensing.","Physical chemistry chemical physics : PCCP","2018","20","6","4167","4180","10.1039/c7cp08091c","","","0.71073","MoKα","","0.0673","0.0478","","","0.0977","0.1111","","","","","","1.025","","","","has coordinates","230924","2020-10-21","18:00:00",""
"7229949","5.7147","0.0004","8.3019","0.0006","20.1261","0.0014","90","","94.12","0.005","90","","952.37","0.12","293","2","293","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C11 H9 N3 O -","- C11 H9 N3 O -","- C44 H36 N12 O4 -","4","1","","Böhnke, Hendrik; Bahrenburg, Julia; Ma, Xiaonan; Röttger, Katharina; Näther, Christian; Rode, Michał F; Sobolewski, Andrzej L.; Temps, Friedrich","Ultrafast dynamics of the ESIPT photoswitch N-(3-pyridinyl)-2-pyridinecarboxamide.","Physical chemistry chemical physics : PCCP","2018","20","4","2646","2655","10.1039/c7cp06145e","","","0.71073","MoKα","","0.0631","0.0456","","","0.0985","0.1058","","","","","","1.082","","","","has coordinates","230916","2020-10-21","18:00:00",""
"7230005","12.3089","0.0003","21.3544","0.0005","15.6623","0.0004","90","","92.315","0.001","90","","4113.46","0.17","110","","110","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- Co4 H52 K10 O94 V2 W18 -","- Co4 H4 K10 O94 V2 W18 -","- Co8 H8 K20 O188 V4 W36 -","2","0.5","","Liu, Boyang; Glass, Elliot N.; Wang, Ru-Pan; Cui, Yi-Tao; Harada, Yoshihisa; Huang, Di-Jing; Schuppler, Stefan; Hill, Craig L.; de Groot, Frank M. F.","Cobalt-to-vanadium charge transfer in polyoxometalate water oxidation catalysts revealed by 2p3d resonant inelastic X-ray scattering.","Physical chemistry chemical physics : PCCP","2018","20","6","4554","4562","10.1039/c7cp06786k","","","0.71073","MoKα","","0.0272","0.0243","","","0.059","0.0604","","","","","","1.054","","","","has coordinates,has disorder","230923","2020-10-21","18:00:00",""
"7230006","11.4798","0.0002","13.277","0.0003","18.2209","0.0004","71.135","0.002","73.672","0.002","73.251","0.002","2461.78","0.1","100","2","100","2","","","","","","","","6","P -1","-P 1","2","","","","- Co4 H20 Na10 O108 P2 W18 -","- Co4 Na10 O108 P2 W18 -","- Co4 Na10 O108 P2 W18 -","1","0.5","","Liu, Boyang; Glass, Elliot N.; Wang, Ru-Pan; Cui, Yi-Tao; Harada, Yoshihisa; Huang, Di-Jing; Schuppler, Stefan; Hill, Craig L.; de Groot, Frank M. F.","Cobalt-to-vanadium charge transfer in polyoxometalate water oxidation catalysts revealed by 2p3d resonant inelastic X-ray scattering.","Physical chemistry chemical physics : PCCP","2018","20","6","4554","4562","10.1039/c7cp06786k","","","0.71073","MoKα","","0.0602","0.0477","","","0.1161","0.1211","","","","","","0.998","","","","has coordinates","230923","2020-10-21","18:00:00",""
"7230040","7.9873","0.001","7.9532","0.001","12.6983","0.0016","90","","90.639","0.003","90","","806.6","0.18","273","2","273.15","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C7 H4 N2 O2 Se -","- C7 H4 N2 O2 Se -","- C28 H16 N8 O8 Se4 -","4","1","","Wang, Hui; Liu, Ju; Wang, Weizhou","Intermolecular and very strong intramolecular C-SeO/N chalcogen bonds in nitrophenyl selenocyanate crystals.","Physical chemistry chemical physics : PCCP","2018","20","7","5227","5234","10.1039/c7cp08215k","","","0.71073","MoKα","","0.034","0.024","","","0.056","0.0602","","","","","","1.059","","","","has coordinates","230933","2020-10-21","18:00:00",""
"7230041","3.9678","0.0004","6.9334","0.0007","14.5948","0.0014","90","","94.469","0.002","90","","400.29","0.07","273","2","273.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H4 N2 O2 Se -","- C7 H4 N2 O2 Se -","- C14 H8 N4 O4 Se2 -","2","1","","Wang, Hui; Liu, Ju; Wang, Weizhou","Intermolecular and very strong intramolecular C-SeO/N chalcogen bonds in nitrophenyl selenocyanate crystals.","Physical chemistry chemical physics : PCCP","2018","20","7","5227","5234","10.1039/c7cp08215k","","","0.71073","MoKα","","0.0211","0.0206","","","0.0527","0.053","","","","","","1.137","","","","has coordinates","230933","2020-10-21","18:00:00",""
"7230042","3.9951","0.0003","6.9821","0.0006","14.3544","0.0013","90","","91.94","0.002","90","","400.17","0.06","273","2","273.15","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C7 H4 N2 O2 Se -","- C7 H4 N2 O2 Se -","- C14 H8 N4 O4 Se2 -","2","1","","Wang, Hui; Liu, Ju; Wang, Weizhou","Intermolecular and very strong intramolecular C-SeO/N chalcogen bonds in nitrophenyl selenocyanate crystals.","Physical chemistry chemical physics : PCCP","2018","20","7","5227","5234","10.1039/c7cp08215k","","","0.71073","MoKα","","0.0199","0.0173","","","0.0524","0.0769","","","","","","1.298","","","","has coordinates","230933","2020-10-21","18:00:00",""
"7230076","8.1945","0.0012","8.1945","0.0012","8.0541","0.0016","90","","90","","120","","468.37","0.13","293","2","293","2","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- C8 H8 -","- C8 H8 -","- C24 H24 -","3","0.0833333","","Ward, Matthew D.; Huang, Haw-Tyng; Zhu, Li; Biswas, Arani; Popov, Dmitry; Badding, John V.; Strobel, Timothy A.","Chemistry through cocrystals: pressure-induced polymerization of C<sub>2</sub>H<sub>2</sub>·C<sub>6</sub>H<sub>6</sub> to an extended crystalline hydrocarbon.","Physical chemistry chemical physics : PCCP","2018","20","10","7282","7294","10.1039/c7cp07852h","","","0.31","synchrotron","","0.0515","0.035","","","0.0338","0.0355","","","","","","1.063","","","","has coordinates","230900","2020-10-21","18:00:00",""
"7230130","13.246","0.0006","12.7829","0.0006","12.8418","0.0006","90","","114.67","0.001","90","","1975.94","0.16","100","","100","","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","3,5-Dimethyl-8-(methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C26 H21 B F2 N2 -","- C26 H21 B F2 N2 -","- C104 H84 B4 F8 N8 -","4","0.5","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.0474","0.0395","","","0.1016","0.1066","","","","","","1.053","","","","has coordinates,has disorder","230948","2020-10-21","18:00:00",""
"7230131","14.2315","0.0015","11.3053","0.0012","15.4276","0.0016","90","","93.737","0.002","90","","2476.9","0.5","100","","100","","","","","","","","","6","P 1 2/c 1","-P 2yc","13","","3,5-Dimethyl-8-(anthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C26 H20 B Cl3 F2 N2 -","- C26 H20 B Cl3 F2 N2 -","- C104 H80 B4 Cl12 F8 N8 -","4","1","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.0849","0.048","","","0.1102","0.1289","","","","","","1.013","","","","has coordinates,has disorder","230948","2020-10-21","18:00:00",""
"7230132","8.568","0.001","9.7581","0.0011","15.2034","0.0018","101.961","0.002","91.811","0.002","99.856","0.002","1222.2","0.2","100","","100","","","","","","","","","5","P -1","-P 1","2","","1,3,5,7-Tetramethyl-8-(methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene toluene solvate","","- C63 H58 B2 F4 N4 -","- C63 H58 B2 F4 N4 -","- C63 H58 B2 F4 N4 -","1","0.5","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.0781","0.057","","","0.1524","0.1717","","","","","","1.055","","","","has coordinates,has disorder","230948","2020-10-21","18:00:00",""
"7230133","10.3605","0.0016","13.301","0.002","21.611","0.004","76.897","0.003","82.836","0.006","73.801","0.005","2779.4","0.8","100","","100","","","","","","","","","5","P -1","-P 1","2","","3,5-Dimethyl-8-(4-(10-phenylanthracen-9-yl)phenyl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C37 H27 B F2 N2 -","- C37 H27 B F2 N2 -","- C148 H108 B4 F8 N8 -","4","2","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","1.54178","CuKα","","0.0645","0.0473","","","0.1227","0.1347","","","","","","1.054","","","","has coordinates","230948","2020-10-21","18:00:00",""
"7230134","14.2177","0.0013","13.2738","0.0011","19.7784","0.0017","90","","95.067","0.002","90","","3718.1","0.6","100","","99.99","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","8-(10-methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C24 H17 B F2 N2 -","- C24 H17 B F2 N2 -","- C192 H136 B8 F16 N16 -","8","2","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.0672","0.0416","","","0.0914","0.1032","","","","","","1.012","","","","has coordinates","230948","2020-10-21","18:00:00",""
"7230135","8.9484","0.0018","9.6443","0.0019","17.849","0.004","87.62","0.03","77.07","0.03","68.24","0.03","1392.9","0.6","100","2","100.01","","","","","","","","","5","P -1","-P 1","2","","3,5-Dimethyl-8-(10-phenylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C31 H23 B F2 N2 -","- C31 H23 B F2 N2 -","- C62 H46 B2 F4 N4 -","2","1","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.1163","0.0563","","","0.1156","0.1348","","","","","","1.021","","","","has coordinates","230948","2020-10-21","18:00:00",""
"7230136","15.836","0.006","20.573","0.007","7.781","0.003","90","","101.878","0.008","90","","2480.7","1.6","100","","100","","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","2,6-Diethyl-1,3,5,7-tetramethyl-8-(10-methylanthracen-9-yl)-4,4-difluoro-4-bora-3a,4a-diaza-s-indacene","","- C32 H33 B F2 N2 -","- C32 H33 B F2 N2 -","- C128 H132 B4 F8 N8 -","4","1","","Filatov, Mikhail A.; Karuthedath, Safakath; Polestshuk, Pavel M.; Callaghan, Susan; Flanagan, Keith J.; Telitchko, Maxime; Wiesner, Thomas; Laquai, Frédéric; Senge, Mathias O.","Control of triplet state generation in heavy atom-free BODIPY-anthracene dyads by media polarity and structural factors.","Physical chemistry chemical physics : PCCP","2018","20","12","8016","8031","10.1039/c7cp08472b","","x-ray","0.71073","MoKα","","0.1076","0.0483","","","0.0937","0.1125","","","","","","1.013","","","","has coordinates","230948","2020-10-21","18:00:00",""
"7230191","4.0055","0.0002","10.6493","0.0004","10.2948","0.0004","90","","100.172","0.004","90","","432.23","0.03","273","2","273","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0335","0.0278","","","0.0709","0.0739","","","","","","1.034","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230192","4.0549","0.0003","11.078","0.0005","9.8719","0.0005","90","","100.585","0.005","90","","435.9","0.04","313","2","313","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0447","0.0333","","","0.0825","0.0881","","","","","","1.04","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230193","4.0172","0.0002","10.6917","0.0004","10.2615","0.0004","90","","100.175","0.005","90","","433.81","0.03","293","2","293","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0351","0.0296","","","0.0764","0.079","","","","","","1.035","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230194","4.0686","0.0003","11.1298","0.0005","9.8431","0.0005","90","","100.64","0.006","90","","438.06","0.04","333","2","333","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0533","0.0385","","","0.0933","0.1002","","","","","","1.034","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230195","4.0233","0.0002","10.7193","0.0004","10.2355","0.0005","90","","100.184","0.005","90","","434.47","0.04","303","2","303","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0307","0.0228","","","0.05","0.0521","","","","","","1.042","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230196","4.0618","0.0003","11.1039","0.0005","9.8533","0.0005","90","","100.618","0.005","90","","436.79","0.04","323","2","323","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0391","0.0277","","","0.0636","0.0669","","","","","","1.069","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230197","4.0723","0.0003","11.1474","0.0006","9.8296","0.0006","90","","100.671","0.007","90","","438.5","0.05","343","2","343","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0526","0.0323","","","0.0672","0.0731","","","","","","1.05","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230198","4.0108","0.0002","10.6672","0.0004","10.2811","0.0004","90","","100.168","0.004","90","","432.96","0.03","283","2","283","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","1,2,4,5-tetrabromobenzene","1,2,4,5-tetrabromobenzene","","- C6 H2 Br4 -","- C6 H2 Br4 -","- C12 H4 Br8 -","2","0.5","","Zakharov, Boris A.; Michalchuk, Adam A. L.; Morrison, Carole A.; Boldyreva, Elena V.","Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene.","Physical chemistry chemical physics : PCCP","2018","20","13","8523","8532","10.1039/c7cp08609a","","","0.71073","MoKα","","0.0355","0.0295","","","0.0776","0.0805","","","","","","1.042","","","","has coordinates","230932","2020-10-21","18:00:00",""
"7230343","9.7948","0.0007","21.5595","0.0013","7.9044","0.0005","90","","104.573","0.007","90","","1615.48","0.19","170","","170","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H13 Br O -","- C23 H13 Br O -","- C92 H52 Br4 O4 -","4","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0446","0.0324","","","0.0696","0.0745","","","","","","1.049","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230344","9.8713","0.0005","21.9189","0.0011","8.0295","0.0004","90","","105.165","0.002","90","","1676.83","0.15","172","2","172","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C23 H13 I O -","- C23 H13 I O -","- C92 H52 I4 O4 -","4","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0503","0.0335","","","0.0725","0.0797","","","","","","1.021","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230345","7.905","0.0005","9.5802","0.0005","10.62","0.0006","94.977","0.002","101.008","0.002","93.532","0.002","783.98","0.08","173","2","173","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H13 Br O -","- C23 H13 Br O -","- C46 H26 Br2 O2 -","2","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0549","0.0382","","","0.0717","0.0774","","","","","","1.045","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230346","7.9511","0.0005","8.4125","0.0007","24.0545","0.0018","90","","90","","90","","1609","0.2","173","2","173","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C23 H9 F5 O -","- C23 H9 F5 O -","- C92 H36 F20 O4 -","4","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0878","0.0506","","","0.1033","0.1202","","","","","","1.065","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230347","5.2858","0.0007","8.206","0.0011","42.862","0.006","90","","90","","90","","1859.2","0.4","173","2","173","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C29 H18 O -","- C29 H18 O -","- C116 H72 O4 -","4","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0726","0.0584","","","0.1803","0.1953","","","","","","1.096","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230348","8.6959","0.001","8.9304","0.001","11.2041","0.0013","69.755","0.004","80.944","0.004","69.789","0.004","765.36","0.15","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C23 H14 O -","- C23 H14 O -","- C46 H28 O2 -","2","1","","Zhang, Yingying; He, Bairong; Liu, Junkai; Hu, Shimin; Pan, Lingxiang; Zhao, Zujin; Tang, Ben Zhong","Aggregation-induced emission and the working mechanism of 1-benzoyl and 1-benzyl pyrene derivatives.","Physical chemistry chemical physics : PCCP","2018","20","15","9922","9929","10.1039/c8cp00260f","","","0.71073","MoKα","","0.0829","0.0429","","","0.1016","0.1196","","","","","","1.02","","","","has coordinates","230936","2020-10-21","18:00:00",""
"7230381","23.97","0.0008","10.6828","0.0004","19.264","0.0007","90","","111.342","0.001","90","","4594.6","0.3","293","2","293","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C26 H24 Cl Fe2 N4 Ni0.5 -","- C26 H24 Cl Fe2 N4 Ni0.5 -","- C208 H192 Cl8 Fe16 N32 Ni4 -","8","1","","Peck, M. A.; Hearne, G. R.; Obuah, C.; Darkwa, J.","Electron-density distributions in selected ferrocenyl-pyrazolyl late transition-metal complexes.","Physical chemistry chemical physics : PCCP","2018","20","17","11682","11691","10.1039/c8cp01135d","","","0.71073","MoKα","","0.0561","0.0351","","","0.0753","0.083","","","","","","1.014","","","","has coordinates","230917","2020-10-21","18:00:00",""
"7230391","16.901","0.003","9.2057","0.0013","47.963","0.008","90","","91.149","0.006","90","","7461","2","173","","173","","","","","","","","","5","I 1 2/a 1","-I 2ya","15","","","","- C40 H35 Cl4 N4 O3 -","- C40 H35 Cl4 N4 O3 -","- C320 H280 Cl32 N32 O24 -","8","1","","Giannoulis, A.; Ackermann, K.; Spindler, P. E.; Higgins, C.; Cordes, D. B.; Slawin, A. M. Z.; Prisner, T. F.; Bode, B. E.","Nitroxide-nitroxide and nitroxide-metal distance measurements in transition metal complexes with two or three paramagnetic centres give access to thermodynamic and kinetic stabilities.","Physical chemistry chemical physics : PCCP","2018","20","16","11196","11205","10.1039/c8cp01611a","","","0.71075","MoKα","","0.1332","0.1008","","","0.281","0.3125","","","","","","1.137","","","","has coordinates,has disorder","230926","2020-10-21","18:00:00",""
"7230392","9.0407","0.0016","9.359","0.002","10.191","0.0019","105.821","0.003","94.648","0.003","105.915","0.004","786.4","0.3","173","","173","","","","","","","","","5","P -1","-P 1","2","","","","- C15 H17 I N O3 -","- C15 H17 I N O3 -","- C30 H34 I2 N2 O6 -","2","1","","Giannoulis, A.; Ackermann, K.; Spindler, P. E.; Higgins, C.; Cordes, D. B.; Slawin, A. M. Z.; Prisner, T. F.; Bode, B. E.","Nitroxide-nitroxide and nitroxide-metal distance measurements in transition metal complexes with two or three paramagnetic centres give access to thermodynamic and kinetic stabilities.","Physical chemistry chemical physics : PCCP","2018","20","16","11196","11205","10.1039/c8cp01611a","","","0.71075","MoKα","","0.0268","0.0234","","","0.0551","0.0563","","","","","","1.033","","","","has coordinates","230926","2020-10-21","18:00:00",""
"7230466","25.19","0.005","15.05","0.003","39.49","0.008","90","","95.46","0.03","90","","14903","5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15",";DySc2N@Ih(7)-C80/Ni(OEP)/2(C6H6);","DySc2N@Ih(7)-C80/Ni(OEP in C2/c","","- C125 H53 Dy N5 Ni Sc2 -","- C125 H53 Dy N5 Ni Sc2 -","- C1000 H424 Dy8 N40 Ni8 Sc16 -","8","1","","Krylov, D. S.; Liu, F.; Brandenburg, A.; Spree, L.; Bon, V.; Kaskel, S.; Wolter, A. U. B.; Büchner, B; Avdoshenko, S. M.; Popov, A. A.","Magnetization relaxation in the single-ion magnet DySc<sub>2</sub>N@C<sub>80</sub>: quantum tunneling, magnetic dilution, and unconventional temperature dependence.","Physical chemistry chemical physics : PCCP","2018","20","17","11656","11672","10.1039/c8cp01608a","","","0.896","synchrotron","","0.1702","0.1131","","","0.3181","0.3667","","","","","","1.114","","","","has coordinates,has disorder","230919","2020-10-21","18:00:00",""
"7230467","14.57","0.003","14.68","0.003","20.28","0.004","83.73","0.03","84.16","0.03","60.6","0.03","3750.6","1.7","100","2","100","2","","","","","","","","6","P -1","-P 1","2","DySc2N@Ih(7)-C80/Ni(OEP)/1.28Toluene/0.72Benzene","DySc2N@Ih(7)-C80/Ni(OEP)-P-1","","- C129.29 H58.28 Dy N5 Ni Sc2 -","- C129.284 H58.284 Dy N5 Ni Sc2 -","- C258.568 H116.568 Dy2 N10 Ni2 Sc4 -","2","1","","Krylov, D. S.; Liu, F.; Brandenburg, A.; Spree, L.; Bon, V.; Kaskel, S.; Wolter, A. U. B.; Büchner, B; Avdoshenko, S. M.; Popov, A. A.","Magnetization relaxation in the single-ion magnet DySc<sub>2</sub>N@C<sub>80</sub>: quantum tunneling, magnetic dilution, and unconventional temperature dependence.","Physical chemistry chemical physics : PCCP","2018","20","17","11656","11672","10.1039/c8cp01608a","","","0.896","synchrotron","","0.1579","0.1548","","","0.4272","0.4295","","","","","","1.064","","","","has coordinates,has disorder","230919","2020-10-21","18:00:00",""
"7230483","38.7879","0.001","8.0972","0.0002","8.3462","0.0002","90","","90","","90","","2621.32","0.11","120","","120","","","","","","","","","3","P b c n","-P 2n 2ab","60","","","","- C36 H32 N2 -","- C36 H32 N2 -","- C144 H128 N8 -","4","0.5","","Wright, Iain A.; Al-Attar, Hameed A; Batsanov, Andrei S.; Monkman, Andrew P.; Bryce, Martin R.","Conformationally-restricted bicarbazoles with phenylene bridges displaying deep-blue emission and high triplet energies: systematic structure-property relationships.","Physical chemistry chemical physics : PCCP","2018","20","17","11867","11875","10.1039/c8cp01636d","","x-ray","1.54184","CuKα","","0.07","0.0438","","","0.0915","0.1015","","","","","","1.034","","","","has coordinates,has disorder","230918","2020-10-21","18:00:00",""
"7230484","9.3712","0.0005","12.2475","0.0007","12.7385","0.0007","92.853","0.005","102.427","0.005","111.744","0.006","1312.62","0.14","120","","120","","","","","","","","","3","P -1","-P 1","2","","","","- C36 H26 N4 -","- C36 H26 N4 -","- C72 H52 N8 -","2","1","","Wright, Iain A.; Al-Attar, Hameed A; Batsanov, Andrei S.; Monkman, Andrew P.; Bryce, Martin R.","Conformationally-restricted bicarbazoles with phenylene bridges displaying deep-blue emission and high triplet energies: systematic structure-property relationships.","Physical chemistry chemical physics : PCCP","2018","20","17","11867","11875","10.1039/c8cp01636d","","x-ray","0.71073","MoKα","","0.087","0.0583","","","0.1286","0.1449","","","","","","1.035","","","","has coordinates","230918","2020-10-21","18:00:00",""
"7230569","7.5437","0.0003","44.0092","0.0018","9.3422","0.0004","90","","91.326","0.0016","90","","3100.7","0.2","150","2","150","2","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C24 H53 Br3 Cu N2 O2 -","- C24 H53 Br3 Cu N2 O2 -","- C96 H212 Br12 Cu4 N8 O8 -","4","1","","Zhiltsova, Elena P.; Pashirova, Tatiana N.; Ibatullina, Marina R.; Lukashenko, Svetlana S.; Gubaidullin, Aidar T.; Islamov, Daut R.; Kataeva, Olga N.; Kutyreva, Marianna P.; Zakharova, Lucia Y.","A new surfactant-copper(ii) complex based on 1,4-diazabicyclo[2.2.2]octane amphiphile. Crystal structure determination, self-assembly and functional activity.","Physical chemistry chemical physics : PCCP","2018","20","18","12688","12699","10.1039/c8cp01954a","","x-ray","0.71073","MoKα","","0.1028","0.0865","","","0.2429","0.2542","","","","","","1.169","","","","has coordinates","230937","2020-10-21","18:00:00",""
"7230583","9.5324","0.0009","14.9752","0.0014","16.6507","0.0015","90","","90","","90","","2376.9","0.4","273","2","273.15","","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C31 H29 N -","- C31 H29 N -","- C124 H116 N4 -","4","1","","Liu, Xuedan; Li, Aisen; Xu, Weiqing; Ma, Zhiyong; Jia, Xinru","Pressure-induced emission band separation of the hybridized local and charge transfer excited state in a TPE-based crystal.","Physical chemistry chemical physics : PCCP","2018","20","19","13249","13254","10.1039/c8cp02096e","","","0.71073","MoKα","","0.1481","0.0619","","","0.1094","0.1381","","","","","","1.013","","","","has coordinates,has disorder","230925","2020-10-21","18:00:00",""
"7230596","9.6276","0.0008","10.1883","0.0008","11.0539","0.0009","90.533","0.001","100.803","0.001","105.94","0.001","1021.97","0.14","150","2","150","2","","","","","","","","6","P -1","-P 1","2","","","","- C18 H20 Cl N3 O7 S -","- C18 H20 Cl N3 O7 S -","- C36 H40 Cl2 N6 O14 S2 -","2","1","","Surov, Artem O.; Churakov, Andrei V.; Proshin, Alexey N.; Dai, Xia-Lin; Lu, Tongbu; Perlovich, German L.","Cocrystals of a 1,2,4-thiadiazole-based potent neuroprotector with gallic acid: solubility, thermodynamic stability relationships and formation pathways.","Physical chemistry chemical physics : PCCP","2018","20","21","14469","14481","10.1039/c8cp02532k","","","0.71073","MoKα","","0.0474","0.0447","","","0.1083","0.1097","","","","","","1.182","","","","has coordinates,has disorder","230939","2020-10-21","18:00:00",""
"7230632","6.7785","0.0002","9.8025","0.0003","25.4462","0.0007","90","","94.7017","0.0018","90","","1685.11","0.09","173","2","173","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","3PiNHPl","3PiNHPl","","- C19 H24 N2 O2 -","- C19 H24 N2 O2 -","- C76 H96 N8 O8 -","4","1","","Orita, Ryoji; Franckevičius, Marius; Vyšniauskas, Aurimas; Gulbinas, Vidmantas; Sugiyama, Haruki; Uekusa, Hidehiro; Kanosue, Kenta; Ishige, Ryohei; Ando, Shinji","Enhanced fluorescence of phthalimide compounds induced by the incorporation of electron-donating alicyclic amino groups.","Physical chemistry chemical physics : PCCP","2018","20","23","16033","16044","10.1039/c8cp01999a","","","1.54186","CuKα","","0.0404","0.0357","","","0.0971","0.1001","","","","","","1.125","","","","has coordinates","230938","2020-10-21","18:00:00",""
"7230633","5.1353","0.0002","10.3387","0.0004","29.0552","0.0012","90","","92.523","0.003","90","","1541.11","0.11","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4PyrNHPI","4PyrNHPI","","- C18 H22 N2 O2 -","- C18 H22 N2 O2 -","- C72 H88 N8 O8 -","4","1","","Orita, Ryoji; Franckevičius, Marius; Vyšniauskas, Aurimas; Gulbinas, Vidmantas; Sugiyama, Haruki; Uekusa, Hidehiro; Kanosue, Kenta; Ishige, Ryohei; Ando, Shinji","Enhanced fluorescence of phthalimide compounds induced by the incorporation of electron-donating alicyclic amino groups.","Physical chemistry chemical physics : PCCP","2018","20","23","16033","16044","10.1039/c8cp01999a","","","1.54186","CuKα","","0.0504","0.0396","","","0.0862","0.0906","","","","","","0.961","","","","has coordinates","230938","2020-10-21","18:00:00",""
"7230634","5.26649","0.00014","10.6373","0.0003","15.2944","0.0005","72.6185","0.0017","89.9112","0.0017","83.0728","0.0016","811.18","0.04","173","2","173","2","","","","","","","","4","P -1","-P 1","2","4PiNHPI","4PiNHPI","","- C19 H24 N2 O2 -","- C19 H24 N2 O2 -","- C38 H48 N4 O4 -","2","1","","Orita, Ryoji; Franckevičius, Marius; Vyšniauskas, Aurimas; Gulbinas, Vidmantas; Sugiyama, Haruki; Uekusa, Hidehiro; Kanosue, Kenta; Ishige, Ryohei; Ando, Shinji","Enhanced fluorescence of phthalimide compounds induced by the incorporation of electron-donating alicyclic amino groups.","Physical chemistry chemical physics : PCCP","2018","20","23","16033","16044","10.1039/c8cp01999a","","","1.54186","CuKα","","0.0677","0.053","","","0.1298","0.1497","","","","","","0.968","","","","has coordinates","230938","2020-10-21","18:00:00",""
"7230635","10.7455","0.0009","26.6113","0.0017","10.8489","0.0007","90","","99.08","0.004","90","","3063.4","0.4","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","3PryNHPI","3PryNHPI","","- C18 H22 N2 O2 -","- C18 H22 N2 O2 -","- C144 H176 N16 O16 -","8","2","","Orita, Ryoji; Franckevičius, Marius; Vyšniauskas, Aurimas; Gulbinas, Vidmantas; Sugiyama, Haruki; Uekusa, Hidehiro; Kanosue, Kenta; Ishige, Ryohei; Ando, Shinji","Enhanced fluorescence of phthalimide compounds induced by the incorporation of electron-donating alicyclic amino groups.","Physical chemistry chemical physics : PCCP","2018","20","23","16033","16044","10.1039/c8cp01999a","","","1.54186","CuKα","","0.0917","0.0489","","","0.0944","0.1187","","","","","","0.833","","","","has coordinates","230938","2020-10-21","18:00:00",""
"7230818","9.54533","0.00014","14.9685","0.0002","17.9615","0.0003","90","","90","","90","","2566.33","0.07","100.01","0.1","100.01","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","Fluorobenzathiazole aniline","Fluorobenzathiazole aniline","","- C14 H13 F N2 O S -","- C14 H13 F N2 O S -","- C112 H104 F8 N16 O8 S8 -","8","1","","Hughes, Eleri; Griffin, John M.; Coogan, Michael P.; Middleton, David A.","Average orientation of a fluoroaromatic molecule in lipid bilayers from DFT-informed NMR measurements of <sup>1</sup>H-<sup>19</sup>F dipolar couplings.","Physical chemistry chemical physics : PCCP","2018","20","27","18207","18215","10.1039/c8cp01064a","","x-ray","1.54184","CuKα","","0.0396","0.0379","","","0.1072","0.1089","","","","","","1.06","","","","has coordinates","230905","2020-10-21","18:00:00",""
"7230848","8.411","0.003","15.202","0.005","26.348","0.009","86.9","0.016","89.438","0.015","84.427","0.017","3348","2","100","2","100","2","","","","","","","","3","P -1","-P 1","2","","","","- C42 H51 N3 -","- C42 H51 N3 -","- C168 H204 N12 -","4","2","","Reig, Marta; Bagdziunas, Gintautas; Ramanavicius, Arunas; Puigdollers, Joaquim; Velasco, Dolores","Interface engineering and solid-state organization for triindole-based p-type organic thin-film transistors.","Physical chemistry chemical physics : PCCP","2018","20","26","17889","17898","10.1039/c8cp02963f","","","0.71073","MoKα","","0.2746","0.0795","","","0.1683","0.2293","","","","","","0.866","","","","has coordinates,has disorder","230915","2020-10-21","18:00:00",""
"7230888","11.417","0.002","12.317","0.003","15.889","0.003","73.446","0.002","79.252","0.002","65.891","0.002","1948.6","0.7","296","2","296.15","","","","","","","","","5","P -1","-P 1","2","","triethylammonium (m3-hydroxido)(tris-m-pyrazolido)tribenzoato tricopper(II)","","- C36 H43 Cu3 N7 O8 -","- C36 H43 Cu3 N7 O8 -","- C72 H86 Cu6 N14 O16 -","2","1","","Mathivathanan, Logesh; Boudalis, Athanassios K.; Turek, Philippe; Pissas, Michael; Sanakis, Yiannis; Raptis, Raphael G.","Interactions between H-bonded [Cu(μ<sub>3</sub>-OH)] triangles; a combined magnetic susceptibility and EPR study.","Physical chemistry chemical physics : PCCP","2018","20","25","17234","17244","10.1039/c8cp02643b","","","0.71073","MoKα","","0.0505","0.0314","","","0.0776","0.0867","","","","","","0.997","","","","has coordinates","230929","2020-10-21","18:00:00",""
"7230907","8.0024","0.0002","9.6519","0.0003","10.0837","0.0003","102.814","0.001","96.576","0.001","91.473","0.001","753.4","0.04","296","2","296","2","","","","","","","","3","P -1","-P 1","2","monobenzoylpyrene","phenyl(pyren-1-yl)methanone","","- C23 H14 O -","- C23 H14 O -","- C46 H28 O2 -","2","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0511","0.0377","","","0.1208","0.1458","","","","","","1.151","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230908","8.3434","0.0007","6.0678","0.0004","14.7523","0.0012","90","","103.178","0.004","90","","727.18","0.1","296","2","296","2","","","","","","","","3","P 1 21 1","P 2yb","4","","","","- C21 H14 O -","- C21 H14 O -","- C42 H28 O2 -","2","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0459","0.0336","","","0.0842","0.0929","","","","","","0.965","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230909","6.215","0.005","12.803","0.005","15.398","0.005","90","0.005","90","0.005","90","0.005","1225.2","1.2","293","2","293","2","","","","","","","","3","P 21 21 21","P 2ac 2ab","19","","","","- C17 H12 O -","- C17 H12 O -","- C68 H48 O4 -","4","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0385","0.0353","","","0.09","0.093","","","","","","1.073","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230910","6.635","0.005","15.315","0.005","19.049","0.005","90","0.005","98.654","0.005","90","0.005","1913.6","1.7","296","2","296","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C29 H18 O -","- C29 H18 O -","- C116 H72 O4 -","4","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.054","0.0357","","","0.085","0.0969","","","","","","1.024","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230911","25.998","0.003","8.5054","0.0012","7.748","0.0011","90","","90","","90","","1713.3","0.4","296","2","296","2","","","","","","","","3","P c a 21","P 2c -2ac","29","","","","- C25 H16 O -","- C25 H16 O -","- C100 H64 O4 -","4","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0644","0.0471","","","0.1161","0.1271","","","","","","1.058","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7230912","14.081","0.005","7.291","0.005","15.214","0.005","90","0.005","106.982","0.005","90","0.005","1493.8","1.3","296","2","296","2","","","","","","","","3","P 1 21/n 1","-P 2yn","14","","","","- C21 H14 O -","- C21 H14 O -","- C84 H56 O4 -","4","1","","Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh","Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.","Physical chemistry chemical physics : PCCP","2018","20","28","19120","19128","10.1039/c8cp01023d","","","0.71073","MoKα","","0.0801","0.0557","","","0.1517","0.1753","","","","","","1.026","","","","has coordinates","230899","2020-10-21","18:00:00",""
"7231074","28.4389","0.0004","15.9129","0.0002","56.0834","0.0009","90","","91.1396","0.0014","90","","25375.3","0.6","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C128 H168 N15 O17 P S -","- C128 H168 N15 O17 P S -","- C1024 H1344 N120 O136 P8 S8 -","8","1","","Marques, Igor; Costa, Pedro M. R.; Q Miranda, Margarida; Busschaert, Nathalie; Howe, Ethan N. W.; Clarke, Harriet J.; Haynes, Cally J. E.; Kirby, Isabelle L.; Rodilla, Ananda M.; Pérez-Tomás, Ricardo; Gale, Philip A.; Félix, Vítor","Full elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigations.","Physical chemistry chemical physics : PCCP","2018","20","32","20796","20811","10.1039/c8cp02576b","","x-ray","1.54184","CuKα","","0.1164","0.1102","","","0.3782","0.3924","","","","","","1.869","","","","has coordinates,has disorder","230907","2020-10-21","18:00:00",""
"7231075","9.638","0.007","10.144","0.008","15.997","0.011","102.159","0.013","95.626","0.01","101.283","0.007","1483.5","1.9","100","2","100","2","","","","","","","Nathalie Busschaert","5","P -1","-P 1","2","","bis phenylsquaramide","","- C30 H30 N4 O6 S2 -","- C30 H30 N4 O6 S2 -","- C60 H60 N8 O12 S4 -","2","1","","Marques, Igor; Costa, Pedro M. R.; Q Miranda, Margarida; Busschaert, Nathalie; Howe, Ethan N. W.; Clarke, Harriet J.; Haynes, Cally J. E.; Kirby, Isabelle L.; Rodilla, Ananda M.; Pérez-Tomás, Ricardo; Gale, Philip A.; Félix, Vítor","Full elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigations.","Physical chemistry chemical physics : PCCP","2018","20","32","20796","20811","10.1039/c8cp02576b","","","0.71075","MoKα","","0.1013","0.064","","","0.1591","0.1685","","","","","","0.95","","","","has coordinates","230907","2020-10-21","18:00:00",""
"7231076","11.9028","0.0004","12.4757","0.0004","14.8516","0.0005","84.354","0.003","77.044","0.003","75.399","0.003","2077.79","0.12","130","0.1","130","0.1","","","","","","","","7","P -1","-P 1","2","","","","- C39 H24 Cl2 F16 Ir N6 P -","- C39 H24 Cl2 F16 Ir N6 P -","- C78 H48 Cl4 F32 Ir2 N12 P2 -","2","1","","Soulsby, Lachlan C.; Hayne, David J.; Doeven, Egan H.; Wilson, David J. D.; Agugiaro, Johnny; Connell, Timothy U.; Chen, Lifen; Hogan, Conor F.; Kerr, Emily; Adcock, Jacqui L.; Donnelly, Paul S.; White, Jonathan M.; Francis, Paul S.","Mixed annihilation electrogenerated chemiluminescence of iridium(iii) complexes.","Physical chemistry chemical physics : PCCP","2018","20","28","18995","19006","10.1039/c8cp01737a","","x-ray","0.71073","MoKα","","0.0543","0.0439","","","0.1068","0.1119","","","","","","1.032","","","","has coordinates,has disorder","230898","2020-10-21","18:00:00",""
"7231317","8.7748","0.0006","8.9163","0.0007","13.3043","0.001","90","","98.065","0.003","90","","1030.62","0.13","100","2","99.98","","","","","","","","","5","P 1 n 1","P -2yac","7","","","","- C13 H29 Br I3 N -","- C13 H29 Br I3 N -","- C26 H58 Br2 I6 N2 -","2","1","","Watson, Brandon; Grounds, Olivia; Borley, William; Rosokha, Sergiy V.","Resolving the halogen vs. hydrogen bonding dichotomy in solutions: intermolecular complexes of trihalomethanes with halide and pseudohalide anions.","Physical chemistry chemical physics : PCCP","2018","20","34","21999","22007","10.1039/c8cp03505a","","","0.71073","MoKα","","0.0529","0.0523","","","0.1327","0.1336","","","","","","1.062","","","","has coordinates","230943","2020-10-21","18:00:00",""
"7231318","8.7174","0.0005","8.8068","0.0005","13.2169","0.0007","90","","97.763","0.003","90","","1005.39","0.1","100","2","99.86","","","","","","","","","5","P 1 n 1","P -2yac","7","","","","- C13 H29 Cl I3 N -","- C13 H29 Cl I3 N -","- C26 H58 Cl2 I6 N2 -","2","1","","Watson, Brandon; Grounds, Olivia; Borley, William; Rosokha, Sergiy V.","Resolving the halogen vs. hydrogen bonding dichotomy in solutions: intermolecular complexes of trihalomethanes with halide and pseudohalide anions.","Physical chemistry chemical physics : PCCP","2018","20","34","21999","22007","10.1039/c8cp03505a","","","0.71073","MoKα","","0.0315","0.0291","","","0.0604","0.0614","","","","","","1.076","","","","has coordinates","230943","2020-10-21","18:00:00",""
"7231319","15.9191","0.0006","17.5775","0.0007","17.8152","0.0006","90","","90","","90","","4985","0.3","100","2","100","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C17 H37 I4 N -","- C17 H37 I4 N -","- C136 H296 I32 N8 -","8","1","","Watson, Brandon; Grounds, Olivia; Borley, William; Rosokha, Sergiy V.","Resolving the halogen vs. hydrogen bonding dichotomy in solutions: intermolecular complexes of trihalomethanes with halide and pseudohalide anions.","Physical chemistry chemical physics : PCCP","2018","20","34","21999","22007","10.1039/c8cp03505a","","","0.71073","MoKα","","0.0474","0.035","","","0.0703","0.0797","","","","","","1.295","","","","has coordinates","230943","2020-10-21","18:00:00",""
"7231349","8.5166","0.0006","6.3092","0.0004","11.828","0.0008","90","","107.898","0.007","90","","604.8","0.07","293","2","293","","","","","","","","synthesized","4","P 1 21/n 1","-P 2yn","14","","","","- C14 H12 N2 O2 -","- C14 H12 N2 O2 -","- C28 H24 N4 O4 -","2","0.5","","Dixit, Manish Kumar; Dubey, Mrigendra","Li<sup>+</sup>-Induced fluorescent metallogel: a case of ESIPT-CHEF and ICT phenomenon.","Physical chemistry chemical physics : PCCP","2018","20","36","23762","23772","10.1039/c8cp04579h","","x-ray","0.71073","MoKα","","0.0791","0.0693","","","0.2005","0.2152","","","","","","1.0311","","","","has coordinates","230941","2020-10-21","18:00:00",""
"7231350","7.6101","0.0013","8.0298","0.0007","8.5371","0.0009","81.12","0.006","65.955","0.012","73.612","0.011","456.6","0.11","150","2","150","2","","","","","","","","5","P -1","-P 1","2","","1-Iodo-5-nitroisoquinoline","","- C9 H5 I N2 O2 -","- C9 H5 I N2 O2 -","- C18 H10 I2 N4 O4 -","2","1","","Vinueza, Nelson R.; Jankiewicz, Bartłomiej J; Gallardo, Vanessa A.; Nash, John J.; Kenttämaa, Hilkka I","Effects of hydrogen bonding on the gas-phase reactivity of didehydroisoquinolinium cation isomers.","Physical chemistry chemical physics : PCCP","2018","20","33","21567","21572","10.1039/c8cp03350a","","","1.54178","CuKα","","0.0365","0.0364","","","0.0972","0.0973","","","","","","1.041","","","","has coordinates","230909","2020-10-21","18:00:00",""
"7231364","7.9386","0.0005","7.9386","0.0005","21.494","0.003","90","","90","","120","","1173.1","0.19","298","2","298","2","","","","","","","","6","R -3 :H","-R 3","148","","","","- C6 H14 Cr N2 Na O12 -","- C6 H14 Cr N2 Na O12 -","- C18 H42 Cr3 N6 Na3 O36 -","3","0.166667","","Ptak, Maciej; Stefańska, Dagmara; Gągor, Anna; Svane, Katrine L.; Walsh, Aron; Paraguassu, Waldeci","Heterometallic perovskite-type metal-organic framework with an ammonium cation: structure, phonons, and optical response of [NH<sub>4</sub>]Na<sub>0.5</sub>Cr<sub>x</sub>Al<sub>0.5-x</sub>(HCOO)<sub>3</sub> (x = 0, 0.025 and 0.5).","Physical chemistry chemical physics : PCCP","2018","20","34","22284","22295","10.1039/c8cp03788d","","","0.71073","MoKα","","0.0658","0.0399","","","0.0827","0.0918","","","","","","1.018","","","","has coordinates","287753","2023-11-23","09:34:45",""
"7231402","7.3678","0.0007","7.3678","0.0007","8.4912","0.0009","90","","90","","120","","399.19","0.07","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Mn N O6 -","- C3 H7.0002 Mn N O6 -","- C6 H14.0004 Mn2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0489","0.0413","","","0.0987","0.112","","","","","","1.193","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231403","7.32804","0.00014","7.32804","0.00014","8.4964","0.00019","90","","90","","120","","395.131","0.014","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Mn N O6 -","- C3 H7.0002 Mn N O6 -","- C6 H14.0004 Mn2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0359","0.0301","","","0.0665","0.0788","","","","","","1.249","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231404","7.33778","0.00019","7.33778","0.00019","8.4822","0.0003","90","","90","","120","","395.52","0.02","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Mn N O6 -","- C3 H7.0002 Mn N O6 -","- C6 H14.0004 Mn2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0338","0.0272","","","0.06","0.068","","","","","","1.151","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231405","6.714","0.005","7.119","0.004","14.031","0.005","90","","89.99","0.04","90","","670.6","0.7","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Mn2 N2 O12 -","- C6 H6 Mn2 N2 O12 -","- C12 H12 Mn4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.1952","0.1402","","","0.1499","0.1631","","","","3.74","3.74","2.97","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231406","6.64","0.0019","8.4889","0.0018","7.422","0.002","90","","116.45","0.04","90","","374.6","0.2","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Mn N O6 -","- C3 H3 Mn N O6 -","- C6 H6 Mn2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.088","0.0687","","","0.0798","0.0851","","","","2.38","2.38","2.14","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231407","6.68","0.003","7.097","0.003","13.944","0.005","90","","89.98","0.03","90","","661.1","0.5","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Mn2 N2 O12 -","- C6 H6 Mn2 N2 O12 -","- C12 H12 Mn4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.1947","0.135","","","0.1583","0.1706","","","","4.3","4.3","3.46","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231408","6.443","0.003","8.496","0.002","7.372","0.005","90","","115.64","0.08","90","","363.8","0.4","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Mn N O6 -","- C3 H3 Mn N O6 -","- C6 H6 Mn2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.1206","0.0964","","","0.1167","0.1235","","","","3.65","3.65","3.2","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231409","6.47","0.002","8.0553","0.0008","7.263","0.002","90","","116.33","0.04","90","","339.26","0.19","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N Ni O6 -","- C3 H3 N Ni O6 -","- C6 H6 N2 Ni2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41128","synchrotron","","0.1163","0.0896","","","0.101","0.1075","","","","2.55","2.55","2.12","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231410","6.607","0.003","8.0559","0.001","7.27","0.002","90","","116.96","0.05","90","","344.9","0.2","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N Ni O6 -","- C3 H3 N Ni O6 -","- C6 H6 N2 Ni2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41128","synchrotron","","0.1079","0.0916","","","0.1136","0.1165","","","","3.57","3.57","3.2","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231411","6.426","0.003","8.0477","0.001","7.255","0.003","90","","116.12","0.05","90","","336.9","0.3","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N Ni O6 -","- C3 H3 N Ni O6 -","- C6 H6 N2 Ni2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41128","synchrotron","","0.105","0.0853","","","0.0945","0.0997","","","","2.69","2.69","2.35","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231412","6.537","0.002","8.4865","0.0016","7.405","0.003","90","","116.09","0.04","90","","368.9","0.2","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Mn N O6 -","- C3 H3 Mn N O6 -","- C6 H6 Mn2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.0876","0.0754","","","0.0923","0.095","","","","3.14","3.14","2.87","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231413","7.3163","0.00011","7.3163","0.00011","8.31849","0.00016","90","","90","","120","","385.619","0.011","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0354","0.0277","","","0.0629","0.077","","","","","","1.241","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231414","6.651","0.003","7.067","0.003","13.839","0.004","90","","89.96","0.03","90","","650.5","0.4","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Mn2 N2 O12 -","- C6 H6 Mn2 N2 O12 -","- C12 H12 Mn4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.2059","0.1587","","","0.1768","0.1856","","","","4.69","4.69","3.76","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231415","7.1831","0.0002","7.1831","0.0002","8.0511","0.0002","90","","90","","120","","359.757","0.017","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0379","0.0315","","","0.061","0.0668","","","","","","1.253","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231416","7.3249","0.0003","7.3249","0.0003","8.3197","0.0004","90","","90","","120","","386.58","0.03","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0324","0.0262","","","0.0578","0.0659","","","","","","1.262","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231417","7.1272","0.0003","7.1272","0.0003","8.0615","0.0003","90","","90","","120","","354.64","0.02","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0631","0.0476","","","0.0871","0.0976","","","","","","1.123","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231418","7.24917","0.00009","7.24917","0.00009","8.04612","0.00012","90","","90","","120","","366.179","0.008","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0299","0.0249","","","0.0556","0.0628","","","","","","1.221","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231419","7.28439","0.00016","7.28439","0.00016","8.3359","0.0002","90","","90","","120","","383.062","0.015","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0355","0.026","","","0.057","0.0704","","","","","","1.254","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231420","7.2211","0.0002","7.2211","0.0002","8.049","0.0003","90","","90","","120","","363.48","0.02","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0333","0.0298","","","0.0587","0.0622","","","","","","1.27","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231421","7.3044","0.00013","7.3044","0.00013","8.31833","0.00018","90","","90","","120","","384.358","0.013","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0335","0.0262","","","0.0603","0.0723","","","","","","1.258","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231422","6.8121","0.0017","8.3238","0.0009","7.3916","0.0017","90","","117.39","0.03","90","","372.14","0.17","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Fe N O6 -","- C3 H3 Fe N O6 -","- C6 H6 Fe2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.0925","0.0781","","","0.096","0.0989","","","","3.24","3.24","2.92","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231423","6.589","0.0012","7.004","0.002","13.771","0.006","90","","90","0.02","90","","635.5","0.4","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Fe2 N2 O12 -","- C6 H6 Fe2 N2 O12 -","- C12 H12 Fe4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.2025","0.1447","","","0.1689","0.1751","","","","4.78","4.78","3.59","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231424","7.2789","0.00018","7.2789","0.00018","8.0555","0.0002","90","","90","","120","","369.619","0.016","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0296","0.0249","","","0.0569","0.0625","","","","","","1.244","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231425","6.741","0.003","8.486","0.003","7.44","0.003","90","","116.87","0.05","90","","379.6","0.3","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 Mn N O6 -","- C3 H3 Mn N O6 -","- C6 H6 Mn2 N2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.0816","0.066","","","0.0759","0.0792","","","","2.58","2.58","2.36","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231426","7.29055","0.00013","7.29055","0.00013","8.32778","0.00017","90","","90","","120","","383.337","0.012","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Fe N O6 -","- C3 H7.0002 Fe N O6 -","- C6 H14.0004 Fe2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0335","0.026","","","0.0541","0.067","","","","","","1.203","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231427","7.15551","0.00017","7.15551","0.00017","8.05112","0.00017","90","","90","","120","","357","0.014","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0539","0.0395","","","0.0706","0.0858","","","","","","1.214","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231428","6.599","0.005","6.957","0.005","13.695","0.011","90","","90.19","0.07","90","","628.7","0.8","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Fe2 N2 O12 -","- C6 H6 Fe2 N2 O12 -","- C12 H12 Fe4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41111","synchrotron","","0.2354","0.1408","","","0.1638","0.1765","","","","3.8","3.8","2.37","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231429","6.558","0.006","6.9977","0.0019","13.697","0.004","90","","90.05","0.05","90","","628.6","0.6","293","2","293","2","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C6 H14 Fe2 N2 O12 -","- C6 H6 Fe2 N2 O12 -","- C12 H12 Fe4 N4 O24 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.29464","synchrotron","","0.1675","0.0883","","","0.2026","0.2461","","","","","","1.311","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231430","7.2974","0.0003","7.2974","0.0003","8.485","0.0005","90","","90","","120","","391.31","0.03","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 Mn N O6 -","- C3 H7.0002 Mn N O6 -","- C6 H14.0004 Mn2 N2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41111","synchrotron","","0.0615","0.0482","","","0.1111","0.1271","","","","","","1.144","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231431","7.28362","0.00013","7.28362","0.00013","8.04848","0.00018","90","","90","","120","","369.776","0.012","293","2","293","2","","","","","","","","5","P 63 2 2","P 6c 2c","182","","","","- C3 H7 N Ni O6 -","- C3 H7.0002 N Ni O6 -","- C6 H14.0004 N2 Ni2 O12 -","2","0.166667","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","","0.41128","synchrotron","","0.0366","0.0285","","","0.0588","0.0722","","","","","","1.21","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231432","6.373","0.005","8.036","0.002","7.247","0.005","90","","115.83","0.09","90","","334.1","0.4","293","","293","","","","","","","","","5","P 1 21 1","P 2yb","4","","","","- C3 H7 N Ni O6 -","- C3 H3 N Ni O6 -","- C6 H6 N2 Ni2 O12 -","2","1","","Collings, Ines E.; Manna, Rudra Sekhar; Tsirlin, Alexander A.; Bykov, Maxim; Bykova, Elena; Hanfland, Michael; Gegenwart, Philipp; van Smaalen, Sander; Dubrovinsky, Leonid; Dubrovinskaia, Natalia","Pressure dependence of spin canting in ammonium metal formate antiferromagnets.","Physical chemistry chemical physics : PCCP","2018","20","37","24465","24476","10.1039/c8cp03761b","","x-ray","0.41128","synchrotron","","0.1304","0.1037","","","0.1186","0.1251","","","","3.07","3.07","2.59","","","","has coordinates","230902","2020-10-21","18:00:00",""
"7231447","9.6565","0.0005","17.991","0.0009","5.8635","0.0003","90","","113.819","0.002","90","","931.9","0.08","223","2","223","2","","","","","","","","5","C 1 m 1","C -2y","8","","","","- C19 H19 N4 O Si -","- C19 H19 N4 O Si -","- C38 H38 N8 O2 Si2 -","2","0.5","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Studer, Armido; Eckert, Hellmut; Neugebauer, Johannes","Ferro- or antiferromagnetism? Heisenberg chains in the crystal structures of verdazyl radicals.","Physical chemistry chemical physics : PCCP","2018","20","35","22902","22908","10.1039/c8cp03332c","","","0.71073","MoKα","","0.0837","0.0659","","","0.1423","0.1557","","","","","","1.063","","","","has coordinates,has disorder","230942","2020-10-21","18:00:00",""
"7231448","17.0182","0.0006","20.5047","0.0007","3.8678","0.0001","90","","90","","90","","1349.68","0.07","223","2","223","2","","","","","","","","4","P n a 21","P 2c -2n","33","","","","- C16 H11 N4 O -","- C16 H11 N4 O -","- C64 H44 N16 O4 -","4","1","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Studer, Armido; Eckert, Hellmut; Neugebauer, Johannes","Ferro- or antiferromagnetism? Heisenberg chains in the crystal structures of verdazyl radicals.","Physical chemistry chemical physics : PCCP","2018","20","35","22902","22908","10.1039/c8cp03332c","","","1.54178","CuKα","","0.0472","0.0401","","","0.0925","0.0974","","","","","","1.05","","","","has coordinates","230942","2020-10-21","18:00:00",""
"7231449","11.27","0.0008","16.9544","0.0011","3.7589","0.0002","90","","96.64","0.002","90","","713.42","0.08","104","2","104","2","","","","","","","","4","C 1 m 1","C -2y","8","","","","- C18 H11 N4 O -","- C18 H11 N4 O -","- C36 H22 N8 O2 -","2","0.5","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Studer, Armido; Eckert, Hellmut; Neugebauer, Johannes","Ferro- or antiferromagnetism? Heisenberg chains in the crystal structures of verdazyl radicals.","Physical chemistry chemical physics : PCCP","2018","20","35","22902","22908","10.1039/c8cp03332c","","","0.71073","MoKα","","0.0315","0.0267","","","0.0572","0.0592","","","","","","1.116","","","","has coordinates","230942","2020-10-21","18:00:00",""
"7231450","5.9346","0.0002","16.9487","0.0006","10.0933","0.0004","90","","99.999","0.002","90","","999.8","0.06","100","2","100","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C21 H19 N4 O Si -","- C21 H19 N4 O Si -","- C42 H38 N8 O2 Si2 -","2","0.5","","Eusterwiemann, Steffen; Doerenkamp, Carsten; Dresselhaus, Thomas; Janka, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Studer, Armido; Eckert, Hellmut; Neugebauer, Johannes","Ferro- or antiferromagnetism? Heisenberg chains in the crystal structures of verdazyl radicals.","Physical chemistry chemical physics : PCCP","2018","20","35","22902","22908","10.1039/c8cp03332c","","","0.71073","MoKα","","0.0476","0.0385","","","0.0885","0.093","","","","","","1.061","","","","has coordinates","230942","2020-10-21","18:00:00",""
"7231451","11.085","0.002","12.074","0.003","20.89","0.004","93.358","0.002","90.469","0.004","104.074","0.003","2706.6","1","153","2","153","2","","","","","","","","4","P -1","-P 1","2","","","","- C30 H32 N4 O3 -","- C30 H32 N4 O3 -","- C120 H128 N16 O12 -","4","2","","Wu, Jieyun; Wang, Wen; Wang, Nan; He, Juan; Deng, Guowei; Li, Zhonghui; Zhang, Xiaoling; Xiao, Hongyan; Chen, Kaixin","Structure-property analysis of julolidine-based nonlinear optical chromophores for the optimization of microscopic and macroscopic nonlinearity.","Physical chemistry chemical physics : PCCP","2018","20","36","23606","23615","10.1039/c8cp04470h","","","0.71073","MoKα","","0.0722","0.0557","","","0.1326","0.1444","","","","","","1.002","","","","has coordinates,has disorder","230940","2020-10-21","18:00:00",""
"7231471","5.6628","","5.3723","","10.9143","0.0001","90","","92.021","0.001","90","","331.831","0.003","90","2","90","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C12 H8 N4 O8 -","2","0.5","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0115","0.0107","","","0.0241","0.0244","","","","","","0.928","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231472","6.2062","0.00005","5.25334","0.00004","11.18373","0.00009","90","","105.503","0.0008","90","","351.359","0.005","90","2","90","2","","","","","","","","6","P 1 c 1","P -2yc","7","","","","- C5 H7 B Cl N O2 -","- C5 H7 B Cl N O2 -","- C10 H14 B2 Cl2 N2 O4 -","2","1","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0063","0.0063","","","0.0139","0.0139","","","","","","0.989","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231473","4.544","0.0001","15.2652","0.0002","20.3342","0.0002","90","","90","","90","","1410.48","0.04","90","2","90","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H14 N2 O8 -","- C14 H14 N2 O8 -","- C56 H56 N8 O32 -","4","1","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0215","0.0181","","","0.03","0.0307","","","","","","1.036","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231474","6.2062","0.00005","5.25334","0.00004","11.18373","0.00009","90","","105.503","0.0008","90","","351.359","0.005","90","2","90","2","","","","","","","","6","P 1 c 1","P -2yc","7","","","","- C5 H7 B Cl N O2 -","- C5 H7 B Cl N O2 -","- C10 H14 B2 Cl2 N2 O4 -","2","1","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0136","0.0135","","","0.0457","0.0459","","","","","","0.45","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231475","5.66357","0.00003","5.37326","0.00003","10.91612","0.00007","90","","92.0201","0.0005","90","","331.991","0.003","90","2","90","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C6 H4 N2 O4 -","- C6 H4 N2 O4 -","- C12 H8 N4 O8 -","2","0.5","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0296","0.0288","","","0.1033","0.1041","","","","","","1.139","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231476","4.54306","0.00006","15.2647","0.0002","20.3244","0.0003","90","","90","","90","","1409.47","0.03","90","2","90","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H14 N2 O8 -","- C14 H14 N2 O8 -","- C56 H56 N8 O32 -","4","1","","Escudero-Adán, Eduardo C; Bauzá, Antonio; Lecomte, Claude; Frontera, Antonio; Ballester, Pablo","Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors.","Physical chemistry chemical physics : PCCP","2018","20","37","24192","24200","10.1039/c8cp04401e","","","0.7107","MoKα","","0.0382","0.0308","","","0.0796","0.0827","","","","","","1.001","","","","has coordinates","230903","2020-10-21","18:00:00",""
"7231482","5.4376","0.0002","8.0683","0.0004","17.0332","0.0009","77.328","0.003","84.635","0.003","80.612","0.003","718.02","0.06","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C32 H28 N4 O2 S2 -","- C32 H28 N4 O2 S2 -","- C32 H28 N4 O2 S2 -","1","0.5","","Dutta, Basudeb; Datta, Joydeep; Maity, Suvendu; Sinha, Chittaranjan; Sun, Di; Ray, Partha Pratim; Mir, Mohammad Hedayetullah","Electrical property and Schottky behavior of a flexible Schiff-base compound: X-ray structure and stabilization of 1D water chain.","Physical chemistry chemical physics : PCCP","2018","20","38","24744","24749","10.1039/c8cp04569k","","","0.71073","MoKα","","0.0902","0.0552","","","0.1411","0.1625","","","","","","1.044","","","","has coordinates","230946","2020-10-21","18:00:00",""
"7231483","9.1613","0.0018","11.267","0.002","13.686","0.003","103","0.03","108.72","0.03","103.56","0.03","1229.6","0.6","293","2","293","2","","","","","","","","2","P -1","-P 1","2","","","","- C34 H26 -","- C34 H26 -","- C68 H52 -","2","1","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.0828","0.047","","","0.124","0.1399","","","","","","0.959","","","","has coordinates","230904","2020-10-21","18:00:00",""
"7231484","18.1516","0.0015","10.532","0.001","28.615","0.002","90","","90","","90","","5470.4","0.8","296","2","296","2","","","","","","","","3","P b c a","-P 2ac 2ab","61","","","","- C36 H32 O3 -","- C36 H32 O3 -","- C288 H256 O24 -","8","1","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.152","0.0598","","","0.1331","0.1757","","","","","","0.934","","","","has coordinates","230904","2020-10-21","18:00:00",""
"7231485","15.885","0.003","7.3696","0.0015","12.251","0.003","90","","109.78","0.03","90","","1349.6","0.6","296","2","296.15","","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C36 H30 O2 -","- C36 H30 O2 -","- C72 H60 O4 -","2","0.5","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.0629","0.0482","","","0.1199","0.1277","","","","","","1.08","","","","has coordinates","230904","2020-10-21","18:00:00",""
"7231486","9.024","0.0007","8.3079","0.0006","17.6624","0.0013","90","","90.015","0.002","90","","1324.16","0.17","296","2","296","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C36 H30 -","- C36 H30 -","- C72 H60 -","2","0.5","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.0748","0.0508","","","0.1276","0.1466","","","","","","1.043","","","","has coordinates","230904","2020-10-21","18:00:00",""
"7231487","28.335","0.012","5.014","0.002","19.7","0.009","90","","125.34","0.02","90","","2283.1","1.8","296","2","296","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C34 H20 O2 -","- C34 H20 O2 -","- C136 H80 O8 -","4","0.5","","Yu, Binhong; Liu, Danyang; Wang, Yi; Zhang, Ting; Zhang, Yu-Mo; Li, Minjie; Zhang, Sean Xiao-An","Strong and insusceptible photo-emissions from an intramolecular weak hydrogen bond strengthened twisted fluorophore.","Physical chemistry chemical physics : PCCP","2018","20","37","23851","23855","10.1039/c8cp04242j","","","0.71073","MoKα","","0.1408","0.0828","","","0.2307","0.2842","","","","","","0.991","","","","has coordinates,has disorder","230904","2020-10-21","18:00:00",""
"7231519","11.44","0.004","28.561","0.009","18.045","0.006","90","","107.39","0.014","90","","5626","3","240","2","240","2","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","'compound 1'","","- C63 H51 Cu F6 N7 O P3 -","- C63 H51 Cu F6 N7 O P3 -","- C252 H204 Cu4 F24 N28 O4 P12 -","4","1","","Zhang, Ying; Traber, Philipp; Zedler, Linda; Kupfer, Stephan; Gräfe, Stefanie; Schulz, Martin; Frey, Wolfgang; Karnahl, Michael; Dietzek, Benjamin","Cu(i) vs. Ru(ii) photosensitizers: elucidation of electron transfer processes within a series of structurally related complexes containing an extended π-system.","Physical chemistry chemical physics : PCCP","2018","20","38","24843","24857","10.1039/c8cp04595j","","","0.71073","MoKα","","0.1092","0.0508","","","0.0991","0.1108","","","","","","1.053","","","","has coordinates,has disorder","230947","2020-10-21","18:00:00",""
"7231520","12.3503","0.0018","21.56","0.003","23.198","0.004","102.835","0.013","94.635","0.012","95.324","0.012","5963.9","1.6","130","2","130","2","","","","","","","","8","P -1","-P 1","2","","'compound 2'","","- C63.25 H55.5 Cl0.5 Cu F6 N4 O1.5 P3 -","- C63.25 H55.5 Cl0.5 Cu F6 N4 O1.5 P3 -","- C253 H222 Cl2 Cu4 F24 N16 O6 P12 -","4","2","","Zhang, Ying; Traber, Philipp; Zedler, Linda; Kupfer, Stephan; Gräfe, Stefanie; Schulz, Martin; Frey, Wolfgang; Karnahl, Michael; Dietzek, Benjamin","Cu(i) vs. Ru(ii) photosensitizers: elucidation of electron transfer processes within a series of structurally related complexes containing an extended π-system.","Physical chemistry chemical physics : PCCP","2018","20","38","24843","24857","10.1039/c8cp04595j","","","1.54178","CuKα","","0.1926","0.0916","","","0.1957","0.2269","","","","","","1.05","","","","has coordinates,has disorder","230947","2020-10-21","18:00:00",""
"7231531","13.658","0.003","13.839","0.003","8.1732","0.0016","90","","100.54","0.03","90","","1518.8","0.6","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C38 H34 N4 -","- C38 H34 N4 -","- C76 H68 N8 -","2","0.5","","Nikolaou, Vasilis; Plass, Fabian; Planchat, Aurélien; Charisiadis, Asterios; Charalambidis, Georgios; Angaridis, Panagiotis A.; Kahnt, Axel; Odobel, Fabrice; Coutsolelos, Athanassios G.","Effect of the triazole ring in zinc porphyrin-fullerene dyads on the charge transfer processes in NiO-based devices.","Physical chemistry chemical physics : PCCP","2018","20","37","24477","24489","10.1039/c8cp04060e","","","0.71073","MoKα","","0.0946","0.0571","","","0.1309","0.1372","","","","","","1.159","","","","has coordinates","230901","2020-10-21","18:00:00",""
"7231584","11.5518","0.0004","6.0963","0.0002","16.7209","0.0008","90","","99.075","0.004","90","","1162.8","0.08","298","","298","","","","","","","","","3","P 1 21/m 1","-P 2yb","11","","","","- Li4 O4 Si -","- Li4 O4 Si -","- Li56 O56 Si14 -","14","3.5","","Grasso, M. L.; Blanco, M. V.; Cova, F.; González, J A; Arneodo Larochette, P.; Gennari, F. C.","Evaluation of the formation and carbon dioxide capture by Li<sub>4</sub>SiO<sub>4</sub> using in situ synchrotron powder X-ray diffraction studies.","Physical chemistry chemical physics : PCCP","2018","20","41","26570","26579","10.1039/c8cp03611j","powder diffraction","","0.1771","synchrotron","","","","","","","","","5.6651","4.2","","","","","","","has coordinates","230906","2020-10-21","18:00:00",""
"7231668","14.552","0.003","14.684","0.003","17.328","0.004","90","","91.92","0.03","90","","3700.6","1.4","173","2","173","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C51 H36 N4 -","- C51 H36 N4 -","- C204 H144 N16 -","4","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.61","synchrotron","","0.0621","0.0449","","","0.1162","0.1234","","","","","","1.023","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231669","10.602","0.002","16.393","0.003","18.032","0.004","90","","102.46","0.03","90","","3060.1","1.1","173","2","173","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C40 H33 N3 O -","- C40 H33 N3 O -","- C160 H132 N12 O4 -","4","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.61","synchrotron","","0.0901","0.0508","","","0.1202","0.1318","","","","","","0.921","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231670","17.931","0.004","12.546","0.003","27.155","0.005","90","","107.66","0.03","90","","5821","2","173","2","173","2","","","","","","","","3","C 1 2/c 1","-C 2yc","15","","","","- C39 H29 N3 -","- C39 H29 N3 -","- C312 H232 N24 -","8","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.61","synchrotron","","0.0595","0.0477","","","0.1321","0.1392","","","","","","1.085","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231671","9.467","0.0019","10.183","0.002","15.829","0.003","84.16","0.03","76.29","0.03","75.31","0.03","1432.6","0.6","173","2","173","2","","","","","","","","3","P -1","-P 1","2","","","","- C39 H29 N3 -","- C39 H29 N3 -","- C78 H58 N6 -","2","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.6","synchrotron","","0.0634","0.0458","","","0.1233","0.1306","","","","","","1.07","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231672","17.587","0.004","7.74","0.0015","21.032","0.004","90","","105.94","0.03","90","","2752.9","1.1","100","2","100","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C39 H27 N3 -","- C39 H27 N3 -","- C156 H108 N12 -","4","1","","Kundu, Anu; Karthikeyan, Subramanian; Sagara, Yoshimitsu; Moon, Dohyun; Anthony, Savarimuthu Philip","Unusual fluorescent photoswitching of imidazole derivatives: the role of molecular conformation and twist angle controlled organic solid state fluorescence.","Physical chemistry chemical physics : PCCP","2018","20","43","27385","27393","10.1039/c8cp05355c","","","0.7","synchrotron","","0.0892","0.0628","","","0.1646","0.1795","","","","","","1.062","","","","has coordinates","230910","2020-10-21","18:00:00",""
"7231780","25.112","0.002","18.588","0.002","12.3475","0.0013","90","","95.627","0.005","90","","5735.8","1","100","2","100","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C50.5 H104 F1.5 I1.5 N4 O3.49 S0.5 -","- C50.501 H104 F1.503 I1.499 N4 O3.503 S0.501 -","- C202.004 H416 F6.012 I5.996 N16 O14.012 S2.004 -","4","1","","Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut","Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.","Physical chemistry chemical physics : PCCP","2018","20","46","28979","28983","10.1039/c8cp05837g","","","1.54178","CuKα","","0.125","0.0736","","","0.1742","0.2049","","","","","","1.044","","","","has coordinates,has disorder","230928","2020-10-21","18:00:00",""
"7231781","25.2916","0.0014","18.5641","0.0009","12.4789","0.0007","90","","92.978","0.004","90","","5851.1","0.5","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C26 H54 I N2 O -","- C26 H54 I N2 O -","- C208 H432 I8 N16 O8 -","8","2","","Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut","Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.","Physical chemistry chemical physics : PCCP","2018","20","46","28979","28983","10.1039/c8cp05837g","","","1.54178","CuKα","","0.0883","0.0585","","","0.1384","0.156","","","","","","1.041","","","","has coordinates","230928","2020-10-21","18:00:00",""
"7231782","23.7688","0.0008","9.2641","0.0003","14.0543","0.0005","90","","100.476","0.002","90","","3043.12","0.18","100","2","100","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H60 Cl N2 O3 -","- C27 H60 Cl N2 O3 -","- C108 H240 Cl4 N8 O12 -","4","1","","Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut","Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.","Physical chemistry chemical physics : PCCP","2018","20","46","28979","28983","10.1039/c8cp05837g","","","1.54178","CuKα","","0.0916","0.0675","","","0.1188","0.1258","","","","","","1.172","","","","has coordinates","230928","2020-10-21","18:00:00",""
"7231783","25.5688","0.001","18.6362","0.0007","12.5354","0.0005","90","","93.716","0.002","90","","5960.6","0.4","150","2","150","2","","","","","","","","7","P 1 21/c 1","-P 2ybc","14","","","","- C52.55 H108 F1.63 I1.46 N4 O3.63 S0.54 -","- C52.544 H108 F1.632 I1.456 N4 O3.632 S0.544 -","- C210.176 H432 F6.528 I5.824 N16 O14.528 S2.176 -","4","1","","Exner, Jessica; Eusterwiemann, Steffen; Janka, Oliver; Doerenkamp, Carsten; Massolle, Anja; Niehaus, Oliver; Daniliuc, Constantin G.; Pöttgen, Rainer; Neugebauer, Johannes; Studer, Armido; Eckert, Hellmut","Antiferromagnetic ordering based on intermolecular London dispersion interactions in amphiphilic TEMPO ammonium salts.","Physical chemistry chemical physics : PCCP","2018","20","46","28979","28983","10.1039/c8cp05837g","","","1.54178","CuKα","","0.064","0.0517","","","0.1065","0.1117","","","","","","1.087","","","","has coordinates,has disorder","230928","2020-10-21","18:00:00",""
"7231809","15.9071","0.0006","20.7468","0.0006","15.6519","0.0006","90","","95.797","0.003","90","","5139","0.3","173","2","173","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C27 H33 Cl N2 O4 -","- C27 H33 Cl N2 O4 -","- C216 H264 Cl8 N16 O32 -","8","2","","Leclaire, Nicolas A.; Li, Musen; Véron, Anna C; Neels, Antonia; Heier, Jakob; Reimers, Jeffrey R.; Nüesch, Frank A","Cyanine platelet single crystals: growth, crystal structure and optical spectra.","Physical chemistry chemical physics : PCCP","2018","20","46","29166","29173","10.1039/c8cp06034g","","","0.71073","MoKα","","0.0846","0.0752","","","0.2129","0.2239","","","","","","1.067","","","","has coordinates,has disorder","230927","2020-10-21","18:00:00",""
"7231866","12.5444","0.0015","13.067","0.0014","16.8159","0.0019","109.48","0.013","95.962","0.014","101.912","0.014","2497.7","0.6","293","2","293","2","","","","","","","","6","P -1","-P 1","2","(PPh4)4 (Re6S8(CN)6) (CH3CN)2","","","- C106 H86 N8 P4 Re6 S8 -","- C106 H86 N8 P4 Re6 S8 -","- C106 H86 N8 P4 Re6 S8 -","1","0.5","","Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing","Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.","Physical chemistry chemical physics : PCCP","2018","20","48","30297","30303","10.1039/c8cp06363j","","","0.71073","MoKα","","0.0519","0.0296","","","0.0514","0.0544","","","","","","0.801","","","","has coordinates","230931","2020-10-21","18:00:00",""
"7231867","14.087","0.002","14.087","0.002","10.146","0.001","90","","90","","120","","1743.7","0.4","293","","293","","","","","","","","","3","P 32","P 32","145","","","","- F4 K Tm -","- F4 K Tm -","- F72 K18 Tm18 -","18","6","","Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing","Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.","Physical chemistry chemical physics : PCCP","2018","20","48","30297","30303","10.1039/c8cp06363j","","x-ray","0.4","","","0.031","0.0301","","","0.0385","0.0386","","","","1.73","1.73","1.71","","","","has coordinates","230931","2020-10-21","18:00:00",""
"7231868","8.3599","0.0003","5.7208","0.0002","17.7679","0.0007","90","","96.344","0.001","90","","844.55","0.05","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C16 H8 F4 I2 N2 -","- C16 H8 F4 I2 N2 -","- C32 H16 F8 I4 N4 -","2","0.5","","Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing","Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.","Physical chemistry chemical physics : PCCP","2018","20","48","30297","30303","10.1039/c8cp06363j","","","0.71073","MoKα","","0.0407","0.0321","","","0.0744","0.0791","","","","","","1.063","","","","has coordinates","230931","2020-10-21","18:00:00",""
"7231869","10.0768","0.0004","7.6435","0.0003","14.9092","0.0005","90","","93.245","0.001","90","","1146.5","0.07","293","2","293","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C22 H8 F10 I2 N2 -","- C22 H8 F10 I2 N2 -","- C44 H16 F20 I4 N4 -","2","0.5","","Li, Aisen; Wang, Jing; Liu, Yingjie; Xu, Shuping; Chu, Ning; Geng, Yijia; Li, Bao; Xu, Bin; Cui, Haining; Xu, Weiqing","Remarkable pressure-induced emission enhancement based on intermolecular charge transfer in halogen bond-driven dual-component co-crystals.","Physical chemistry chemical physics : PCCP","2018","20","48","30297","30303","10.1039/c8cp06363j","","","0.71073","MoKα","","0.0682","0.0345","","","0.0609","0.0752","","","","","","1.038","","","","has coordinates","230931","2020-10-21","18:00:00",""
"7231870","11.1924","0.0005","7.6769","0.0002","13.6278","0.0006","90","","92.252","0.004","90","","1170.04","0.08","297","2","297","2","","","","","","","","4","P 1 2/n 1","-P 2yac","13","","","","- C36 H56 Cd2 N20 -","- C36 H56 Cd2 N20 -","- C36 H56 Cd2 N20 -","1","0.25","","Mączka, Mirosław; Gągor, Anna; Ptak, Maciej; Stefańska, Dagmara; Sieradzki, Adam","Temperature-dependent studies of a new two-dimensional cadmium dicyanamide framework exhibiting an unusual temperature-induced irreversible phase transition into a three-dimensional perovskite-like framework.","Physical chemistry chemical physics : PCCP","2018","20","47","29951","29958","10.1039/c8cp06190d","","x-ray","0.71073","MoKα","","0.0672","0.0427","","","0.0784","0.0888","","","","","","1.103","","","","has coordinates","230930","2020-10-21","18:00:00",""
"7231871","10.9243","0.0003","15.2819","0.0003","13.7228","0.0003","90","","93.079","0.002","90","","2287.63","0.09","119.7","0.5","119.7","0.5","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- C18 H28 Cd N10 -","- C18 H28 Cd N10 -","- C72 H112 Cd4 N40 -","4","1","","Mączka, Mirosław; Gągor, Anna; Ptak, Maciej; Stefańska, Dagmara; Sieradzki, Adam","Temperature-dependent studies of a new two-dimensional cadmium dicyanamide framework exhibiting an unusual temperature-induced irreversible phase transition into a three-dimensional perovskite-like framework.","Physical chemistry chemical physics : PCCP","2018","20","47","29951","29958","10.1039/c8cp06190d","","x-ray","0.71073","MoKα","","0.031","0.0222","","","0.0465","0.0497","","","","","","1.039","","","","has coordinates","230930","2020-10-21","18:00:00",""
"7231872","16.2757","0.0002","16.2757","0.0002","17.5837","0.0004","90","","90","","90","","4657.89","0.13","297","2","297","2","","","","","","","","4","P -4 21 c","P -4 2n","114","","","","- C18 H28 Cd N10 -","- C18 H7 Cd N10 -","- C144 H56 Cd8 N80 -","8","1","","Mączka, Mirosław; Gągor, Anna; Ptak, Maciej; Stefańska, Dagmara; Sieradzki, Adam","Temperature-dependent studies of a new two-dimensional cadmium dicyanamide framework exhibiting an unusual temperature-induced irreversible phase transition into a three-dimensional perovskite-like framework.","Physical chemistry chemical physics : PCCP","2018","20","47","29951","29958","10.1039/c8cp06190d","","","0.7107","MoKα","","0.1942","0.0797","","","0.1098","0.1387","","","","","","1.083","","","","has coordinates","230930","2020-10-21","18:00:00",""