# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-20T00:06:08+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 'The journal of physical chemistry letters') AND volume = 11 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
"8000395","7.8696","0.0003","7.664","0.0002","22.6439","0.0007","90","","90","","90","","1365.71","0.08","100","0.1","100","0.1","","","","","","","","6","P b c a","-P 2ac 2ab","61","","","","- C4 H12 Br4 Cd F4 N2 -","- C4 H12 Br4 Cd F4 N2 -","- C16 H48 Br16 Cd4 F16 N8 -","4","0.5","","Luo, Binbin; Liang, Dehai; Sun, Shanshan; Xiao, Yonghong; Lian, Xin; Li, Xianli; Li, Ming-De; Huang, Xiao-Chun; Zhang, Jin Z.","Breaking Forbidden Transitions for Emission of Self-Trapped Excitons in Two Dimensional (F<sub>2</sub>CHCH<sub>2</sub>NH<sub>3</sub>)<sub>2</sub>CdBr<sub>4</sub> Perovskite through Pb Alloying.","The journal of physical chemistry letters","2020","11","1","199","205","10.1021/acs.jpclett.9b03213","","x-ray","1.54184","CuKα","","0.0383","0.0373","","","0.1067","0.108","","","","","","1.092","","","","has coordinates","246583","2020-10-21","18:00:00",""
"8000415","7.3855","0.0002","9.2351","0.0003","24.6276","0.0008","90","","90","","90","","1679.75","0.09","296","2","296","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C18 H17 N O5 -","- C18 H19 N O6 -","- C72 H76 N4 O24 -","4","1","","Xue, Shixin; Zhang, Nan; Hu, Xiaoling; Zeng, Yongfei; Zhang, Jingbo; Xing, Pengyao; Zhao, Yanli","Self-Assembly Evolution of <i>N</i>-Terminal Aromatic Amino Acids with Transient Supramolecular Chirality.","The journal of physical chemistry letters","2020","11","4","1490","1496","10.1021/acs.jpclett.0c00033","","","1.54178","CuKα","","0.0324","0.0315","","","0.0777","0.0787","","","","","","1.083","","","","has coordinates","248718","2020-10-21","18:00:00",""
"8000428","8.4804","0.0002","24.4406","0.0006","7.9107","0.0002","90","","90","","90","","1639.62","0.07","150","2","150","2","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C8 H20 Br4 N2 Pb -","- C8 H20 Br4 N2 Pb -","- C32 H80 Br16 N8 Pb4 -","4","0.5","","Su, Binbin; Molokeev, Maxim S.; Xia, Zhiguo","Unveiling Mn<sup>2+</sup> Dopant States in Two-Dimensional Halide Perovskite toward Highly Efficient Photoluminescence.","The journal of physical chemistry letters","2020","11","7","2510","2517","10.1021/acs.jpclett.0c00593","","","1.54184","CuKα","","0.0302","0.0299","","","0.0861","0.0863","","","","","","1.095","","","","has coordinates","250119","2020-10-21","18:00:00",""
"8000429","9.6818","0.0002","15.8107","0.0003","26.3785","0.0004","90","","90","","90","","4037.92","0.13","172.99","0.1","172.99","0.1","","","","","","","","6","C 2 2 21","C 2c 2","20","","","","- C21 H21 Cl2 Fe N O3 -","- C21 H21 Cl2 Fe N O3 -","- C168 H168 Cl16 Fe8 N8 O24 -","8","1","","Zong, Zhaohui; Li, Peizhou; Hao, Aiyou; Xing, Pengyao","Self-Assembly of <i>N</i>-Terminal Aryl Amino Acids into Adaptive Single- and Double-Strand Helices.","The journal of physical chemistry letters","2020","11","10","4147","4155","10.1021/acs.jpclett.0c00997","","x-ray","1.54184","CuKα","","0.0632","0.0569","","","0.1594","0.1754","","","","","","1.142","","","","has coordinates","252623","2020-10-21","18:00:00",""
"8000430","11.0166","0.0002","12.3581","0.0003","22.5772","0.0006","90","","90","","90","","3073.76","0.12","173","0.1","173","0.1","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C31 H30 Cl2 Fe N2 O6 -","- C31 H30 Cl2 Fe N2 O6 -","- C124 H120 Cl8 Fe4 N8 O24 -","4","1","","Zong, Zhaohui; Li, Peizhou; Hao, Aiyou; Xing, Pengyao","Self-Assembly of <i>N</i>-Terminal Aryl Amino Acids into Adaptive Single- and Double-Strand Helices.","The journal of physical chemistry letters","2020","11","10","4147","4155","10.1021/acs.jpclett.0c00997","","x-ray","1.54184","CuKα","","0.1566","0.1435","","","0.3263","0.335","","","","","","1.117","","","","has coordinates,has disorder","252623","2020-10-21","18:00:00",""
"8000431","11.0155","0.0002","12.3587","0.0003","22.5754","0.0005","90","","90","","90","","3073.35","0.12","293","2","293","2","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","","","- C31 H30 Cl2 Fe N2 O6 -","- C31 H30 Cl2 Fe N2 O6 -","- C124 H120 Cl8 Fe4 N8 O24 -","4","1","","Zong, Zhaohui; Li, Peizhou; Hao, Aiyou; Xing, Pengyao","Self-Assembly of <i>N</i>-Terminal Aryl Amino Acids into Adaptive Single- and Double-Strand Helices.","The journal of physical chemistry letters","2020","11","10","4147","4155","10.1021/acs.jpclett.0c00997","","","1.54178","CuKα","","0.1411","0.1365","","","0.3295","0.3326","","","","","","1.088","","","","has coordinates","252623","2020-10-21","18:00:00",""
"8000432","9.6682","0.0001","15.8378","0.0002","26.3801","0.0003","90","","90","","90","","4039.4","0.08","172.99","0.1","172.99","0.1","","","","","","","","6","C 2 2 21","C 2c 2","20","","","","- C21 H21 Cl2 Fe N O3 -","- C21 H21 Cl2 Fe N O3 -","- C168 H168 Cl16 Fe8 N8 O24 -","8","1","","Zong, Zhaohui; Li, Peizhou; Hao, Aiyou; Xing, Pengyao","Self-Assembly of <i>N</i>-Terminal Aryl Amino Acids into Adaptive Single- and Double-Strand Helices.","The journal of physical chemistry letters","2020","11","10","4147","4155","10.1021/acs.jpclett.0c00997","","x-ray","1.54184","CuKα","","0.0401","0.0382","","","0.1115","0.1146","","","","","","1.13","","","","has coordinates","252623","2020-10-21","18:00:00",""
"8000433","26.564","0.002","26.692","0.002","33.045","0.003","90","","106.652","0.005","90","","22448","3","170","2","170.03","","","","","","","","","7","P 1 21/n 1","-P 2yn","14","","","","- C788 H832 Cu44 F48 P24 S36 Sb8 -","- C788 H832 Cu44 F48 P24 S36 Sb8 -","- C788 H832 Cu44 F48 P24 S36 Sb8 -","1","0.25","","Li, Hao; Zhai, Hongsheng; Zhou, Chuanjun; Song, Yongbo; Ke, Feng; Xu, Wen Wu; Zhu, Manzhou","Atomically Precise Copper Cluster with Intensely Near-Infrared Luminescence and Its Mechanism.","The journal of physical chemistry letters","2020","11","12","4891","4896","10.1021/acs.jpclett.0c01358","","","1.3418","GaKα","","0.2808","0.1973","","","0.4676","0.5036","","","","","","1.342","","","","has coordinates","253751","2020-10-21","18:00:00",""
"8000434","5.4967","0.0003","13.8112","0.0006","19.849","0.0009","90","","90","","90","","1506.86","0.13","273","2","273.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","9-(4-Iodobenzyl)-9H-Carbazole","9-(4-Iodobenzyl)-9H-Carbazole","","- C19 H14 I N -","- C19 H14 I N -","- C76 H56 I4 N4 -","4","1","","Sun, Huili; Ding, Riqing; Lv, Shanling; Zhou, Shasha; Guo, Sidan; Qian, Zhaosheng; Feng, Hui","Clustering-Triggered Ultralong Room-Temperature Phosphorescence of Organic Crystals through Halogen-Mediated Molecular Assembly.","The journal of physical chemistry letters","2020","11","13","4962","4969","10.1021/acs.jpclett.0c01272","","","0.71073","MoKα","","0.0328","0.0274","","","0.0616","0.0656","","","","","","1.046","","","","has coordinates","301880","2025-08-22","23:45:42",""
"8000435","5.5364","0.0006","13.6786","0.0014","19.513","0.002","90","","90","","90","","1477.7","0.3","273","2","273.15","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","9-(4-bromobenzyl)-9H-carbazole","9-(4-bromobenzyl)-9H-carbazole","","- C19 H14 Br N -","- C19 H14 Br N -","- C76 H56 Br4 N4 -","4","1","","Sun, Huili; Ding, Riqing; Lv, Shanling; Zhou, Shasha; Guo, Sidan; Qian, Zhaosheng; Feng, Hui","Clustering-Triggered Ultralong Room-Temperature Phosphorescence of Organic Crystals through Halogen-Mediated Molecular Assembly.","The journal of physical chemistry letters","2020","11","13","4962","4969","10.1021/acs.jpclett.0c01272","","","0.71073","MoKα","","0.0457","0.0312","","","0.071","0.0766","","","","","","1.021","","","","has coordinates","301880","2025-08-22","23:45:42",""
"8000448","15.2662","0.0005","51.5233","0.0015","17.4781","0.0005","90","","90.777","0.002","90","","13746.4","0.7","230","","230","","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C72 H162 Ag2.68 Au27.31 S18 -","- C72 H162 Ag2.68 Au27.32 S18 -","- C288 H648 Ag10.72 Au109.28 S72 -","4","1","","Li, Yingwei; Taylor, Michael G.; Luo, Tian-Yi; Song, Yongbo; Rosi, Nathaniel L.; Mpourmpakis, Giannis; Jin, Rongchao","Heteroatom Tracing Reveals the 30-Atom Au-Ag Bimetallic Nanocluster as a Dimeric Structure.","The journal of physical chemistry letters","2020","11","17","7307","7312","10.1021/acs.jpclett.0c01977","","x-ray","1.54178","CuKα","","0.1152","0.0865","","","0.1961","0.2107","","","","","","1.079","","","","has coordinates,has disorder","255878","2020-10-21","18:00:00",""
"8000450","15.7472","0.0004","16.9033","0.0007","18.0345","0.0007","64.976","0.004","73.853","0.003","84.654","0.003","4176.6","0.3","100","0.1","100","0.1","","","","","","","","5","P -1","-P 1","2","","","","- C94 H82 N4 O2 S4 -","- C94 H82 N4 O2 S4 -","- C188 H164 N8 O4 S8 -","2","1","","Zhou, Jiadong; Wen, Xinbo; Tang, Ningning; Zhou, Xuehong; Wang, Cong; Zheng, Nan; Liu, Linlin; Xie, Zengqi","Ultrafast and Long-Range Exciton Migration through Anisotropic Coulombic Coupling in the Textured Films of Fused-Ring Electron Acceptors.","The journal of physical chemistry letters","2020","11","18","7908","7913","10.1021/acs.jpclett.0c02569","","x-ray","1.54184","CuKα","","0.0916","0.0573","","","0.1367","0.1508","","","","","","1.037","","","","has coordinates","301880","2025-08-22","23:45:42",""
"8000451","16.1196","0.0003","16.1196","0.0003","17.5219","0.0006","90","","90","","90","","4552.9","0.2","143","2","143","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C72 H64 Mn4 N40 O12 -","- C72 H64 Mn4 N40 O12 -","- C144 H128 Mn8 N80 O24 -","2","0.25","","Liu, Zhi-Bo; He, Lei; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei","A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular Chiral Design.","The journal of physical chemistry letters","2020","11","19","7960","7965","10.1021/acs.jpclett.0c02235","","","0.71073","MoKα","","0.1414","0.126","","","0.2778","0.2839","","","","","","1.012","","","","has coordinates","257161","2020-10-21","18:00:00",""
"8000452","11.5389","0.0005","11.5389","0.0005","17.7377","0.0016","90","","90","","90","","2361.7","0.3","293","2","293","2","","","","","","","","5","I 4/m c m","-I 4 2c","140","","","","- C44 H0 Mn2 N22 O8 -","- C44 Mn2 N22 O8 -","- C88 Mn4 N44 O16 -","2","0.0625","","Liu, Zhi-Bo; He, Lei; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei","A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular Chiral Design.","The journal of physical chemistry letters","2020","11","19","7960","7965","10.1021/acs.jpclett.0c02235","","","0.71073","MoKα","","0.1396","0.1296","","","0.2698","0.2719","","","","","","1.097","","","","has coordinates","257161","2020-10-21","18:00:00",""
"8000453","11.6357","0.0006","12.2736","0.0006","16.6608","0.0007","90","","90","","90","","2379.4","0.2","282","2","282","2","","","","","","","","5","P 21 21 21","P 2ac 2ab","19","","","","- C18 H Mn N10 O -","- C18 H Mn N10 O -","- C72 H4 Mn4 N40 O4 -","4","1","","Liu, Zhi-Bo; He, Lei; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei","A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular Chiral Design.","The journal of physical chemistry letters","2020","11","19","7960","7965","10.1021/acs.jpclett.0c02235","","","0.71073","MoKα","","0.0804","0.0623","","","0.1837","0.1943","","","","","","1.085","","","","has coordinates","257161","2020-10-21","18:00:00",""
"8000454","11.1875","0.0006","12.4566","0.0006","16.4477","0.0008","90","","90","","90","","2292.1","0.2","193","2","193","2","","","","","","","","5","P n a 21","P 2c -2n","33","","","","- C36 H0 Mn2 N20 O2 -","- C36 Mn2 N20 O2 -","- C72 Mn4 N40 O4 -","2","0.5","","Liu, Zhi-Bo; He, Lei; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei","A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular Chiral Design.","The journal of physical chemistry letters","2020","11","19","7960","7965","10.1021/acs.jpclett.0c02235","","","0.71073","MoKα","","0.1107","0.1027","","","0.2954","0.3039","","","","","","1.143","","","","has coordinates","257161","2020-10-21","18:00:00",""
"8000455","11.6485","0.0006","12.2688","0.0005","16.6697","0.0007","90","","90","","90","","2382.32","0.19","301","2","301","2","","","","","","","","5","P n a m","-P 2c 2n","62","","","","- C18 H8 Mn N10 O -","- C18 H8 Mn N10 O -","- C72 H32 Mn4 N40 O4 -","4","0.5","","Liu, Zhi-Bo; He, Lei; Shi, Ping-Ping; Ye, Qiong; Fu, Da-Wei","A Three-Dimensional Molecular Perovskite Ferroelastic with Two-Step Switching of Quadratic Nonlinear Optical Properties Tuned by Molecular Chiral Design.","The journal of physical chemistry letters","2020","11","19","7960","7965","10.1021/acs.jpclett.0c02235","","","0.71073","MoKα","","0.1431","0.1372","","","0.3015","0.3036","","","","","","1.098","","","","has coordinates,has disorder","257161","2020-10-21","18:00:00",""
"8000456","11.7122","0.0003","13.4138","0.0003","16.8162","0.0004","90","","103.261","0.002","90","","2571.46","0.11","100","2","100","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C26 H26 N2 O7 Zn2 -","- C26 H26 N2 O7 Zn2 -","- C104 H104 N8 O28 Zn8 -","4","1","","Takimoto, Kazuyoshi; Ishihara, Shinsuke; Labuta, Jan; Březina, Václav; Payne, Daniel T.; Hill, Jonathan P.; Ariga, Katsuhiko; Sumita, Masato; Mori, Shigeki; Sato, Hisako","Enantiomeric Excess Dependent Splitting of NMR Signal through Dynamic Chiral Inversion and Coligand Exchange in a Coordination Complex.","The journal of physical chemistry letters","2020","11","19","8164","8169","10.1021/acs.jpclett.0c02284","","","0.71073","MoKα","","0.0445","0.0363","","","0.0791","0.0831","","","","","","1.036","","","","has coordinates","301880","2025-08-22","23:45:42",""
"8000466","10.2996","0.0001","26.3489","0.0002","22.2194","0.0002","90","","92.337","0.001","90","","6024.96","0.09","99.9","0.3","99.9","0.3","","","","","","","","6","P 1 21 1","P 2yb","4","","","","- C48 H74 Br9 In N6 O -","- C48 H74 Br9 In N6 O -","- C192 H296 Br36 In4 N24 O4 -","4","2","","Li, Zhongyuan; Song, Gaomin; Li, Ye; Wang, Le; Zhou, Tianliang; Lin, Zheshuai; Xie, Rong-Jun","Realizing Tunable White Light Emission in Lead-Free Indium(III) Bromine Hybrid Single Crystals through Antimony(III) Cation Doping.","The journal of physical chemistry letters","2020","11","23","10164","10172","10.1021/acs.jpclett.0c03079","","x-ray","1.54184","CuKα","","0.0418","0.0362","","","0.0867","0.0961","","","","","","1.063","","","","has coordinates,has disorder","259530","2020-12-04","02:30:19",""
"8000467","18.1441","0.0013","8.418","0.0005","8.6907","0.0006","90","","98.909","0.002","90","","1311.38","0.15","150","2","150","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","Bis[4-(Trifluoromethyl)benzylammonium] Lead(II) Tetraiodide; [4-(Trifluoromethyl)benzylammonium]2PbI4","Bis{[4-(Trifluoromethyl)phenyl]methanammonium} Lead(II) Tetraiodide","","- C16 H18 F6 I4 N2 Pb -","- C16 H18 F6 I4 N2 Pb -","- C32 H36 F12 I8 N4 Pb2 -","2","0.5","","Wang, Pei-Xi; Najarian, Amin Morteza; Hao, Zhaomin; Johnston, Andrew; Voznyy, Oleksandr; Hoogland, Sjoerd; Sargent, Edward H.","Structural Distortion and Bandgap Increase of Two-Dimensional Perovskites Induced by Trifluoromethyl Substitution on Spacer Cations.","The journal of physical chemistry letters","2020","11","23","10144","10149","10.1021/acs.jpclett.0c02909","","","0.71073","MoKα","","0.0443","0.0285","","","0.06","0.0635","","","","","","0.999","","","","has coordinates,has disorder","259531","2020-12-04","02:30:30",""
"8000471","11.952","0.002","12.348","0.003","13.306","0.003","63.93","0.03","85.6","0.03","73.85","0.03","1692","0.8","293","2","293","2","","","","","","","","3","P -1","-P 1","2","","","","- C42 H28 F4 -","- C42 H26 F4 -","- C84 H52 F8 -","2","1","","Ma, Suqian; Liu, Yingjie; Zhang, Jibo; Xu, Bin; Tian, Wenjing","Polymorphism-Dependent Enhanced Emission in Molecular Aggregates: J-Aggregate versus X-Aggregate.","The journal of physical chemistry letters","2020","11","24","10504","10510","10.1021/acs.jpclett.0c02917","","","0.65252","","","0.0618","0.0562","","","0.1543","0.1617","","","","","","1.025","","","","has coordinates","260405","2021-01-04","02:31:13",""
"8000472","15.036","0.003","11.848","0.002","8.5039","0.0017","90","","95.07","0.03","90","","1509","0.5","293","2","293","2","","","","","","","","3","P 1 21/c 1","-P 2ybc","14","","","","- C42 H26 F4 -","- C42 H26 F4 -","- C84 H52 F8 -","2","0.5","","Ma, Suqian; Liu, Yingjie; Zhang, Jibo; Xu, Bin; Tian, Wenjing","Polymorphism-Dependent Enhanced Emission in Molecular Aggregates: J-Aggregate versus X-Aggregate.","The journal of physical chemistry letters","2020","11","24","10504","10510","10.1021/acs.jpclett.0c02917","","","0.71073","MoKα","","0.1361","0.0632","","","0.121","0.1456","","","","","","1.002","","","","has coordinates","301880","2025-08-22","23:45:42",""