# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2026-02-20T02:33:57+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. A') AND volume = 111 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
"1505059","6.8955","0.0005","5.9218","0.0005","7.2123","0.0005","90","","114.141","0.005","90","","268.75","0.04","100","2","100","2","","","","","","","","4","P 1 21/n 1","-P 2yn","14","","","","- Cl H4 N O -","- Cl H4 N O -","- Cl4 H16 N4 O4 -","4","1","","Nelyubina, Yulia V.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.","Are halide...halide contacts a feature of rock-salts only?","The journal of physical chemistry. A","2007","111","6","1091","1095","10.1021/jp066049u","","","0.71073","MoKα","","0.024","0.0176","","","0.0448","0.0489","","","","","","1","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505060","13.3063","0.0002","31.7409","0.0006","13.5077","0.0002","90","","110.924","0.0004","90","","5328.81","0.15","296.2","","","","","","","","","","","6","P 1 21/n 1","-P 2yn","14","","","","- C51 H31 Eu F18 O8 P2 -","- C51 H31 Eu F18 O8 P2 -","- C204 H124 Eu4 F72 O32 P8 -","4","1","","Nakamura, Kazuki; Hasegawa, Yasuchika; Kawai, Hideki; Yasuda, Naoki; Kanehisa, Nobuko; Kai, Yasushi; Nagamura, Toshihiko; Yanagida, Shozo; Wada, Yuji","Enhanced lasing properties of dissymmetric Eu(III) complex with bidentate phosphine ligands.","The journal of physical chemistry. A","2007","111","16","3029","3037","10.1021/jp067672h","","","0.7107","MoKα","","","0.0671","","","","0.1429","","","","","","1.247","","","","has coordinates","176435","2020-10-21","18:00:00",""
"1505063","5.8915","0.0002","6.8875","0.0002","8.2113","0.0002","73.895","0.001","79.228","0.001","85.917","0.003","314.412","0.016","113","0.2","113","0.2","","","","","","","see text","4","P -1","-P 1","2","","","","- C8 H18 N4 S2 -","- C8 H18 N4 S2 -","- C8 H18 N4 S2 -","1","0.5","","Munshi, Parthapratim; Cameron, Elinor; Row, Tayur N Guru; Ferrara, Joseph D.; Cameron, T. Stanley","Investigation of inter-ion interactions in N,N,N',N'-tetramethylethylenediammonium dithiocyanate via experimental and theoretical charge density studies.","The journal of physical chemistry. A","2007","111","32","7888","7897","10.1021/jp068554x","","x-ray","0.71073","MoKα","","0.0288","0.0187","","","","0.0174","","","","","","1.6901","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505065","3.759","0.0008","10.307","0.002","17.29","0.004","90","","90","","90","","669.9","0.2","293","2","293","2","","","","","","","","4","P 21 21 21","P 2ac 2ab","19","","","","- C6 H7 N3 O2 -","- C6 H7 N3 O2 -","- C24 H28 N12 O8 -","4","1","","Kolev, Tsonko; Koleva, Bojidarka B.; Spiteller, Michael; Mayer-Figge, Heike; Sheldrick, William S.","2-amino-4-nitroaniline, a known compound with unexpected properties.","The journal of physical chemistry. A","2007","111","40","10084","10089","10.1021/jp068761x","","","0.71073","MoKα","","0.0471","0.0388","","","0.1037","0.1085","","","","","","1.07","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505093","9.2803","0.0019","18.613","0.002","15.189","0.002","90","","93.9","0.02","90","","2617.6","0.7","295","2","295","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C48 H52 N4 O16 Re4 -","- C48 H52 N4 O16 Re4 -","- C96 H104 N8 O32 Re8 -","2","0.5","","Thanasekaran, P.; Wu, Jing-Yun; Manimaran, Bala; Rajendran, T.; Chang, I-Jy; Rajagopal, S.; Lee, Gene-Hsiang; Peng, Shie-Ming; Lu, Kuang-Lieh","Aggregate of alkoxy-bridged Re(I)-rectangles as a probe for photoluminescence quenching.","The journal of physical chemistry. A","2007","111","43","10953","10960","10.1021/jp0742315","","","0.71073","MoKα","","0.0627","0.0307","","","0.0712","0.0786","","","","","","1.036","","","","has coordinates,has disorder","176729","2020-10-21","18:00:00",""
"1505103","10.9541","0.0003","7.5673","0.0002","14.1753","0.0003","90","","101.63","0.002","90","","1150.91","0.05","100","2","100","2","","","","","","","","6","C 1 2/c 1","-C 2yc","15","","","","- C2 H10 N8 O6 S2 Zn -","- C2 H10 N8 O6 S2 Zn -","- C8 H40 N32 O24 S8 Zn4 -","4","0.5","","Novaković, Sladjana B; Bogdanović, Goran A; Fraisse, Bernard; Ghermani, Nour Eddine; Bouhmaida, Nouzha; Spasojević-de Biré, Anne","Topological features of both electron density and electrostatic potential in the bis(thiosemicarbazide)zinc(II) dinitrate complex.","The journal of physical chemistry. A","2007","111","51","13492","13505","10.1021/jp075456i","","","0.71073","MoKα","","0.0189","0.0189","","","0.044","0.044","","","","","","1.03","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1505110","6.062","0.0013","8.22","0.0018","14.48","0.003","85.41","0.004","89.54","0.004","83.89","0.004","715.1","0.3","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C36 H22 F10 -","- C36 H22 F10 -","- C36 H22 F10 -","1","0.5","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71069","MoKα","","0.0704","0.0489","","","0.1385","0.1622","","","","","","0.923","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505111","9.582","0.004","11.523","0.005","12.89","0.005","85.425","0.008","84.296","0.009","75.81","0.008","1370.7","1","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H14 F2 -","- C18 H14 F2 -","- C72 H56 F8 -","4","2","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71073","MoKα","","0.1948","0.0663","","","0.1169","0.1642","","","","","","0.928","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505112","6.752","0.003","7.414","0.003","7.515","0.003","85.677","0.008","73.17","0.008","79.341","0.007","353.8","0.3","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H12 F4 -","- C18 H12 F4 -","- C18 H12 F4 -","1","0.5","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71069","MoKα","","0.0863","0.0605","","","0.1621","0.1844","","","","","","1.079","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505113","6.9822","0.0008","7.2167","0.0009","7.3338","0.0009","88.901","0.002","79.877","0.002","77.54","0.002","355.15","0.07","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H10 F6 -","- C18 H10 F6 -","- C18 H10 F6 -","1","0.5","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71073","MoKα","","0.0497","0.0483","","","0.1321","0.1352","","","","","","1.085","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505114","5.9392","0.0013","8.1021","0.0018","8.5594","0.0019","80.335","0.003","78.54","0.004","73.542","0.004","384.39","0.15","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H6 F10 -","- C18 H6 F10 -","- C18 H6 F10 -","1","0.5","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71073","MoKα","","0.0462","0.0422","","","0.1446","0.1492","","","","","","1.134","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1505115","6.0911","0.0018","8.179","0.003","14.72","0.005","78.667","0.005","87.639","0.005","83.47","0.006","714.2","0.4","183","2","183","2","","","","","","","","3","P -1","-P 1","2","","","","- C18 H11 F5 -","- C18 H11 F5 -","- C36 H22 F10 -","2","1","","Sonoda, Yoriko; Goto, Midori; Tsuzuki, Seiji; Tamaoki, Nobuyuki","Fluorinated diphenylpolyenes: crystal structures and emission properties.","The journal of physical chemistry. A","2007","111","51","13441","13451","10.1021/jp0766104","","","0.71073","MoKα","","0.1188","0.0655","","","0.165","0.191","","","","","","1.016","","","","has coordinates","301775","2025-08-18","14:03:02",""
"1516636","7.5875","0.0005","11.1085","0.0005","14.9042","0.0009","90","","92.772","0.003","90","","1254.74","0.13","123.1","0.5","123.1","0.5","","","","","","","","2","P 1 21/c 1","-P 2ybc","14","4-methylbenzo[c]phenanthrene","","","- C19 H14 -","- C19 H14 -","- C76 H56 -","4","1","","Wolstenholme, David J.; Matta, Chérif F; Cameron, T. Stanley","Experimental and theoretical electron density study of a highly twisted polycyclic aromatic hydrocarbon: 4-methyl-[4]helicene.","The journal of physical chemistry. A","2007","111","36","8803","8813","10.1021/jp071002+","","","0.7107","MoKα","","0.104","0.038","","","","0.043","","","","","","2.087","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516637","14.273","0.002","4.6009","0.0006","10.7534","0.0016","90","","90","","90","","706.16","0.17","297","2","297","2","","","","","","","","4","P c a 21","P 2c -2ac","29","[2-BrPyH][Br]","","","- C5 H5 Br2 N -","- C5 H5 Br2 N -","- C20 H20 Br8 N4 -","4","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0348","0.0282","","","0.0594","0.0617","","","","","","1.032","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516638","14.274","0.003","4.4396","0.0009","10.581","0.002","90","","90","","90","","670.5","0.2","297","2","297","2","","","","","","","","5","P c a 21","P 2c -2ac","29","[2-BrPyH][Cl]'","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C20 H20 Br4 Cl4 N4 -","4","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.089","0.0463","","","0.0851","0.0982","","","","","","0.984","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516639","14.2891","0.0018","4.8298","0.0006","10.9546","0.0014","90","","90","","90","","756.02","0.17","85","2","85","2","","","","","","","","5","P c a 21","P 2c -2ac","29","[2-BrPyH][I]","","","- C5 H5 Br I N -","- C5 H5 Br I N -","- C20 H20 Br4 I4 N4 -","4","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0281","0.0272","","","0.0648","0.0651","","","","","","1.064","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516641","6.9272","0.0018","6.6251","0.0019","8.512","0.002","90","","103.19","0.02","90","","380.34","0.17","295","2","295","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C5 H5 Cl I N -","- C5 H5 Cl I N -","- C10 H10 Cl2 I2 N2 -","2","0.5","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0377","0.0306","","","0.0696","0.073","","","","","","1.083","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516642","4.7691","0.001","7.7441","0.0015","9.1529","0.0018","84.26","0.03","76.91","0.03","86.06","0.03","327.23","0.12","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C10 H10 Br2 Cl2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0451","0.0421","","","0.1084","0.1103","","","","","","1.032","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516643","4.805","0.0014","14.391","0.003","11.121","0.002","90","","94.69","0.03","90","","766.4","0.3","295","2","295","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C5 H5 Br I N -","- C5 H5 Br I N -","- C20 H20 Br4 I4 N4 -","4","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0463","0.032","","","0.0727","0.0787","","","","","","1.066","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516644","4.9079","0.0013","7.8016","0.0009","9.2523","0.0012","83.626","0.013","77.592","0.019","86.92","0.015","343.69","0.11","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C10 H10 Br2 Cl2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.07","0.0474","","","0.1128","0.1229","","","","","","1.04","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516645","5.1279","0.0019","8.224","0.006","9.276","0.006","83.82","0.05","74.66","0.05","86.82","0.06","374.9","0.4","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Cl I N -","- C5 H5 Cl I N -","- C10 H10 Cl2 I2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0589","0.0514","","","0.1279","0.133","","","","","","1.096","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516646","4.3924","0.0009","8.1794","0.0016","9.4338","0.0019","90","","95.83","0.03","90","","337.18","0.12","295","2","295","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C10 H10 Br2 Cl2 N2 -","2","0.5","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.069","0.0459","","","0.1078","0.1229","","","","","","1.104","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516647","4.981","0.0011","8.5067","0.0016","9.4529","0.0019","80.18","0.02","79.48","0.02","88.909","0.018","388","0.14","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Br I N -","- C5 H5 Br I N -","- C10 H10 Br2 I2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0626","0.0436","","","0.1046","0.1157","","","","","","1.061","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516648","4.6993","0.0008","8.1822","0.0016","9.1028","0.0017","90","","100.045","0.013","90","","344.64","0.11","295","2","295","2","","","","","","","","5","P 1 21/m 1","-P 2yb","11","","","","- C5 H5 Br Cl N -","- C5 H5 Br Cl N -","- C10 H10 Br2 Cl2 N2 -","2","0.5","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0753","0.0445","","","0.0958","0.1069","","","","","","1.065","","","","has coordinates","301776","2025-08-18","14:47:50",""
"1516649","5.09","0.0011","8.5759","0.0014","9.1018","0.0013","83.513","0.011","76.39","0.02","89.059","0.019","383.66","0.12","295","2","295","2","","","","","","","","5","P -1","-P 1","2","","","","- C5 H5 Cl I N -","- C5 H5 Cl I N -","- C10 H10 Cl2 I2 N2 -","2","1","","Awwadi, Firas F.; Willett, Roger D.; Peterson, Kirk A.; Twamley, Brendan","The nature of halogen...halide synthons: theoretical and crystallographic studies.","The journal of physical chemistry. A","2007","111","12","2319","2328","10.1021/jp0660684","","","0.71073","MoKα","","0.0772","0.0449","","","0.0761","0.0858","","","","","","1.008","","","","has coordinates","301776","2025-08-18","14:47:50",""