# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-12-07T12:05:01+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 = 5 AND duplicateof IS NULL AND (status is NULL OR status != 'errors') AND (method is NULL OR method != 'theoretical'))
# ORDER BY file asc
file,a,siga,b,sigb,c,sigc,alpha,sigalpha,beta,sigbeta,gamma,siggamma,vol,sigvol,celltemp,sigcelltemp,diffrtemp,sigdiffrtemp,cellpressure,sigcellpressure,diffrpressure,sigdiffrpressure,thermalhist,pressurehist,compoundsource,nel,sg,sgHall,sgNumber,commonname,chemname,mineral,formula,calcformula,cellformula,Z,Zprime,acce_code,authors,title,journal,year,volume,issue,firstpage,lastpage,doi,method,radiation,wavelength,radType,radSymbol,Rall,Robs,Rref,wRall,wRobs,wRref,RFsqd,RI,gofall,gofobs,gofgt,gofref,duplicateof,optimal,status,flags,svnrevision,date,time,onhold
"8000197","16.191","0.007","17.244","0.007","18.613","0.007","105.871","0.012","106.252","0.013","90.74","0.02","4776","3","100","","100.01","","","","","","","","","5","P -1","-P 1","2","","","","- C144 H162 Ag6.66 Au18.34 S18 -","- C144 H162 Ag6.658 Au18.342 S18 -","- C144 H162 Ag6.658 Au18.342 S18 -","1","0.5","","Kumara, Chanaka; Aikens, Christine M.; Dass, Amala","X-ray Crystal Structure and Theoretical Analysis of Au25‒xAgx(SCH2CH2Ph)18‒Alloy","The Journal of Physical Chemistry Letters","2014","5","3","461","","10.1021/jz402441d","","x-ray","0.71073","MoKα","K-L~3~","0.072","0.0411","","","0.0934","0.1065","","","","","","0.964","","","","has coordinates,has disorder","211175","2020-10-21","18:00:00",""
"8000198","8.761","0.002","16.167","0.005","9.689","0.003","90","","108.314","0.004","90","","1302.8","0.6","295","2","295","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C14 H12.8 N4 O1.4 -","- C14 H12.8 N4 O1.4 -","- C56 H51.2 N16 O5.6 -","4","1","","Fang, Xinxiu; Wang, Yan; Wang, Dan; Zhao, Guiyan; Zhang, Wenwen; Ren, Aimin; Wang, Haiyu; Xu, Jingwei; Gao, Bing-Rong; Yang, Wei","Synthesized Blue Fluorescent Protein Analogue with Tunable Colors from Excited-State Intramolecular Proton Transfer through an N‒H···N Hydrogen Bond","The Journal of Physical Chemistry Letters","2014","5","1","92","","10.1021/jz402280w","","","0.71073","MoKα","","0.0658","0.0497","","","0.1234","0.133","","","","","","1.042","","","","has coordinates","211175","2020-10-21","18:00:00",""
"8000199","7.5326","0.0011","9.6002","0.0013","10.1649","0.0014","99.619","0.002","109.189","0.002","109.599","0.002","621.42","0.15","190","2","190","2","","","","","","","","4","P -1","-P 1","2","","","","- C14 H12 N4 O -","- C14 H12 N4 O -","- C28 H24 N8 O2 -","2","1","","Fang, Xinxiu; Wang, Yan; Wang, Dan; Zhao, Guiyan; Zhang, Wenwen; Ren, Aimin; Wang, Haiyu; Xu, Jingwei; Gao, Bing-Rong; Yang, Wei","Synthesized Blue Fluorescent Protein Analogue with Tunable Colors from Excited-State Intramolecular Proton Transfer through an N–H···N Hydrogen Bond","The Journal of Physical Chemistry Letters","2014","5","1","92","","10.1021/jz402280w","","","0.71073","MoKα","","0.0671","0.0505","","","0.1176","0.1298","","","","","","1.047","","","","has coordinates","301880","2025-08-22","23:45:40",""
"8000200","4.4782","0.0004","11.8813","0.001","21.849","0.003","90","","90","","90","","1162.5","0.2","100","2","100","","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C14 H3 F7 O2 -","- C14 H3 F7 O2 -","- C56 H12 F28 O8 -","4","1","","Peng, Yu; Ye, Huanqing; Li, Zhe; Motevalli, Majid; Hernández, Ignacio; Gillin, William P.; Wyatt, Peter B.","Visible-Range Sensitization of Er3±Based Infrared Emission from Perfluorinated 2-Acylphenoxide Complexes","The Journal of Physical Chemistry Letters","2014","5","9","1560","","10.1021/jz500519e","","","0.71075","MoKα","","0.1131","0.0641","","","0.1146","0.1352","","","","","","1.039","","","","has coordinates","301880","2025-08-22","23:45:41",""
"8000201","26.1476","0.0011","14.1409","0.0006","14.6773","0.0006","90","","90","","90","","5426.9","0.4","100","2","100","2","","","","","","","","5","P n n a","-P 2a 2bc","52","","","","- C44 Cs Er F52 O8 -","- C44 Cs Er F52 O8 -","- C176 Cs4 Er4 F208 O32 -","4","0.5","","Peng, Yu; Ye, Huanqing; Li, Zhe; Motevalli, Majid; Hernández, Ignacio; Gillin, William P.; Wyatt, Peter B.","Visible-Range Sensitization of Er3±Based Infrared Emission from Perfluorinated 2-Acylphenoxide Complexes","The Journal of Physical Chemistry Letters","2014","5","9","1560","","10.1021/jz500519e","","","0.71073","MoKα","","0.0346","0.0215","","","0.0415","0.0456","","","","","","1.019","","","","has coordinates","176728","2020-10-21","18:00:00",""
"8000202","26.905","0.0015","8.464","0.0004","24.2743","0.0013","90","","107.21","0.001","90","","5280.3","0.5","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","C52 O8 F28 Er Cs","","","- C58 H14 Cs Er F28 O8 -","- C58 H14 Cs Er F28 O8 -","- C232 H56 Cs4 Er4 F112 O32 -","4","0.5","","Peng, Yu; Ye, Huanqing; Li, Zhe; Motevalli, Majid; Hernández, Ignacio; Gillin, William P.; Wyatt, Peter B.","Visible-Range Sensitization of Er3±Based Infrared Emission from Perfluorinated 2-Acylphenoxide Complexes","The Journal of Physical Chemistry Letters","2014","5","9","1560","","10.1021/jz500519e","","","0.71073","MoKα","","0.091","0.042","","","0.0714","0.0853","","","","","","0.965","","","","has coordinates","176728","2020-10-21","18:00:00",""
"8000203","13.2677","0.0013","14.96","0.0015","15.5993","0.0016","99.293","0.002","101.038","0.002","115.265","0.002","2643.1","0.5","100","2","100","2","","","","","","","","5","P -1","-P 1","2","","","","- C56 Cs Er F28 O12 -","- C56 Cs Er F28 O12 -","- C112 Cs2 Er2 F56 O24 -","2","1","","Peng, Yu; Ye, Huanqing; Li, Zhe; Motevalli, Majid; Hernández, Ignacio; Gillin, William P.; Wyatt, Peter B.","Visible-Range Sensitization of Er3±Based Infrared Emission from Perfluorinated 2-Acylphenoxide Complexes","The Journal of Physical Chemistry Letters","2014","5","9","1560","","10.1021/jz500519e","","","0.71073","MoKα","","0.1356","0.0891","","","0.2122","0.2717","","","","","","1.066","","","","has coordinates","176728","2020-10-21","18:00:00",""
"8000206","5.8691","0.0006","14.2212","0.0015","14.2606","0.0014","113.921","0.007","100.286","0.007","93.039","0.007","1060.1","0.2","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C46 H54 O2 S4 -","- C46 H54 O2 S4 -","- C46 H54 O2 S4 -","1","0.5","","Nicolini, Tommaso; Famulari, Antonino; Gatti, Teresa; Martí-Rujas, Javier; Villafiorita-Monteleone, Francesca; Canesi, Eleonora V.; Meinardi, Francesco; Botta, Chiara; Parisini, Emilio; Meille, Stefano Valdo; Bertarelli, Chiara","Structure–Photoluminescence Correlation for Two Crystalline Polymorphs of a Thiophene–Phenylene Co-Oligomer with Bulky Terminal Substituents","The Journal of Physical Chemistry Letters","2014","5","13","2171","","10.1021/jz500925r","","","1.54178","CuKα","","0.0843","0.0435","","","0.1172","0.151","","","","","","0.991","","","","has coordinates","301880","2025-08-22","23:45:41",""
"8000207","10.0773","0.0016","12.626","0.002","17.705","0.004","82.176","0.014","77.112","0.012","76.89","0.013","2130","0.7","296","2","296","2","","","","","","","","4","P -1","-P 1","2","","","","- C23 H27 O S2 -","- C23 H27 O S2 -","- C92 H108 O4 S8 -","4","2","","Nicolini, Tommaso; Famulari, Antonino; Gatti, Teresa; Martí-Rujas, Javier; Villafiorita-Monteleone, Francesca; Canesi, Eleonora V.; Meinardi, Francesco; Botta, Chiara; Parisini, Emilio; Meille, Stefano Valdo; Bertarelli, Chiara","Structure–Photoluminescence Correlation for Two Crystalline Polymorphs of a Thiophene–Phenylene Co-Oligomer with Bulky Terminal Substituents","The Journal of Physical Chemistry Letters","2014","5","13","2171","","10.1021/jz500925r","","","1.54178","CuKα","","0.1575","0.089","","","0.2615","0.318","","","","","","1.07","","","","has coordinates","301880","2025-08-22","23:45:41",""
"8000208","6.202","0.005","8.602","0.008","12.334","0.012","83.36","0.04","79.79","0.03","73.78","0.03","620.3","1","153","2","153","2","","","","","","","","3","P -1","-P 1","2","","","","- C32 H36 N2 -","- C32 H36 N2 -","- C32 H36 N2 -","1","0.5","","Chen, Jinlong; Ma, Suqian; Zhang, Jibo; Wang, Lijuan; Ye, Ling; Li, Bao; Xu, Bin; Tian, Wenjing","Proton-Triggered Hypsochromic Luminescence in 1,1′-(2,5-Distyryl-1,4-phenylene) Dipiperidine","The Journal of Physical Chemistry Letters","2014","5","16","2781","","10.1021/jz501383d","","","0.71073","MoKα","","0.0639","0.0488","","","0.1411","0.1495","","","","","","1.113","","","","has coordinates","301880","2025-08-22","23:45:41",""