# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2025-03-19T01:49:57+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 'IUCrJ') AND volume = 4 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
"1544749","9.7188","0.0001","7.1598","0.0001","18.2787","0.0003","90","","98.358","0.001","90","","1258.41","0.03","100","2","100","2","","","","","","","","2","P 1 21/n 1","-P 2yn","14","","","","- C10 Cl8 -","- C10 Cl8 -","- C40 Cl32 -","4","1","","Sarkar, Sounak; Row, Tayur N. Guru","A heuristic approach to evaluate <i>peri</i> interactions <i>versus</i> intermolecular interactions in an overcrowded naphthalene","IUCrJ","2017","4","1","","","10.1107/S205225251601808X","","x-ray","0.71073","MoKα","","0.042","0.025","","","","0.048","","","","","","1.004","","","","has coordinates","188987","2020-10-21","18:00:00",""
"1544782","36.662","0.003","37.055","0.004","5.1092","0.0005","90","","90","","90","","6940.9","1.2","100","2","100","2","","","","","","","","6","F d d 2","F 2 -2d","43","","","","- C30 H30 N4 O2 S2 Zn -","- C30 H30 N4 O2 S2 Zn -","- C240 H240 N32 O16 S16 Zn8 -","8","0.5","","Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J.","Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes","IUCrJ","2017","4","1","","","10.1107/S2052252516019072","","","0.71073","MoKα","","0.1057","0.0887","","","0.2644","0.2832","","","","","","1.186","","","","has coordinates,has disorder","189498","2020-10-21","18:00:00",""
"1544783","14.871","0.002","4.9627","0.0009","20.315","0.003","90","","93.183","0.004","90","","1496.9","0.4","100","2","100","2","","","","","","","","7","P 1 2/n 1","-P 2yac","13","","","","- C28 H26 F2 N4 O6 S2 Zn -","- C35.5 H20 F2 N4 S2 Zn -","- C71 H40 F4 N8 S4 Zn2 -","2","0.5","","Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J.","Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes","IUCrJ","2017","4","1","","","10.1107/S2052252516019072","","","0.71073","MoKα","","0.1452","0.0645","","","0.1408","0.1804","","","","","","0.937","","","","has coordinates","189133","2020-10-21","18:00:00",""
"1544784","10.3095","0.0004","12.2083","0.0004","20.7566","0.0007","90","","96.68","0.001","90","","2594.72","0.16","100","2","100","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C28 H20 F2 N4 S2 Zn -","- C28 H20 F2 N4 S2 Zn -","- C112 H80 F8 N16 S8 Zn4 -","4","1","","Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J.","Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes","IUCrJ","2017","4","1","","","10.1107/S2052252516019072","","","0.71073","MoKα","","0.0476","0.0361","","","0.0851","0.091","","","","","","1.027","","","","has coordinates,has disorder","189133","2020-10-21","18:00:00",""
"1544785","8.276","0.005","24.824","0.015","12.523","0.008","90","","90","","90","","2573","3","100","2","100","2","","","","","","","","6","P n m a","-P 2ac 2n","62","","","","- C28 H20 F2 N4 S2 Zn -","- C28 H20 F2 N4 S2 Zn -","- C112 H80 F8 N16 S8 Zn4 -","4","0.5","","Mulijanto, Caroline Evania; Quah, Hong Sheng; Tan, Geok Kheng; Donnadieu, Bruno; Vittal, Jagadese J.","Curved crystal morphology, photoreactivity and photosalient behaviour of mononuclear Zn(II) complexes","IUCrJ","2017","4","1","","","10.1107/S2052252516019072","","","0.71073","MoKα","","0.0483","0.0431","","","0.107","0.1098","","","","","","1.083","","","","has coordinates,has disorder","189133","2020-10-21","18:00:00",""
"1545111","11.608","","11.634","","4.634","","90","","90","","90","","625.81","","293","","293","","16.5","","16.5","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 16.5 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.0909","0.0909","","","0.0638","0.0638","","","","4.93","4.93","4.93","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545112","11.6146","","11.6256","","4.6341","","90","","90","","90","","625.727","","293","","293","","","","17.4","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 17.4 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.0989","0.0989","","","0.0796","0.0796","","","","4.11","4.11","4.11","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545113","11.5313","","11.6527","","4.6109","","90","","90","","90","","619.57","","293","","293","","18.2","","18.2","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 18.2 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.0928","0.0928","","","0.0658","0.0658","","","","1.04","1.04","1.04","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545114","11.5457","","11.5882","","4.599","","90","","90","","90","","615.318","","293","","293","","18.5","","18.5","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 18.5 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.1531","0.1531","","","0.1046","0.1046","","","","3.97","3.97","3.97","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545115","11.4996","","11.5527","","4.6035","","90","","90","","90","","611.582","","293","","293","","19","","19","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 19.0 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.1441","0.1441","","","0.0963","0.0963","","","","1.62","1.62","1.62","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545116","11.439","0.003","11.53","0.007","4.5937","0.0014","90","","90","","90","","605.9","0.4","293","","293","","19.6","","19.6","","","","","1","P 21/b 1 1","-P 2xab","14","Barium","BaIVb at high pressure of 19.6 GPa","","- Ba -","- Ba1.25 -","- Ba20 -","16","4","","Arakcheeva, Alla; Bykov, Maxim; Bykova, Elena; Dubrovinsky, Leonid; Pattison, Phil; Dmitriev, Vladimir; Chapuis, Gervais","Incommensurate atomic density waves in the high-pressure IVb phase of barium","IUCrJ","2017","4","2","152","157","10.1107/S2052252517000264","","x-ray","0.4151","synchrotron","","0.0966","0.0966","","","0.0673","0.0673","","","","1.26","1.26","1.26","","","","has coordinates","193979","2020-10-21","18:00:00",""
"1545241","5.874","0.0004","13.082","0.0007","19.297","0.0012","90","","90","","90","","1482.85","0.16","100","2","99.65","","","","","","","","","5","P n m a","-P 2ac 2n","62","","","","- C14 H8 O6 Pb S -","- C14 H8 O6 Pb S -","- C56 H32 O24 Pb4 S4 -","4","0.5","","Alkordi, Mohamed H.; Belmabkhout, Youssef; Cairns, Amy; Eddaoudi, Mohamed","Metal‒organic frameworks for H~2~ and CH~4~ storage: insights on the pore geometry‒sorption energetics relationship","IUCrJ","2017","4","2","131","135","10.1107/S2052252516019060","","","1.54178","CuKα","","0.04","0.0387","","","0.1014","0.1025","","","","","","0.888","","","","has coordinates","193978","2020-10-21","18:00:00",""
"1545537","23.14","0.0018","5.19","0.0008","21.2642","0.0019","90","","111.714","0.017","90","","2372.5","0.5","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","ACEMETACIN2PYRIDONE","","","- C26 H23 Cl N2 O7 -","- C26 H23 Cl N2 O7 -","- C104 H92 Cl4 N8 O28 -","4","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0524","1.433","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545538","21.348","0.002","4.1931","0.0012","15.2174","0.0019","90.567","0.017","101.4","0.02","89.473","0.016","1335.2","0.4","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACEMETACINNICOTINAMIDEFORMII","","","- C27 H26 Cl N3 O8 -","- C27 H26 Cl N3 O8 -","- C54 H52 Cl2 N6 O16 -","2","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0363","1.198","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545539","4.8977","0.0011","40.914","0.004","12.8874","0.0019","90","","100.328","0.018","90","","2540.6","0.7","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","ACEMETACINNICOTINAMIDEFORMI","","","- C27 H24 Cl N3 O7 -","- C27 H24 Cl N3 O7 -","- C108 H96 Cl4 N12 O28 -","4","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0358","1.076","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545540","17.2939","0.0018","4.8191","0.0007","16.9544","0.0015","90","","113.529","0.017","90","","1295.5","0.3","298","2","298","2","","","","","","","","5","P 1 21 1","P 2yb","4","ACEMETACINPABA","","","- C28 H25 Cl N2 O8 -","- C28 H25 Cl N2 O8 -","- C56 H50 Cl2 N4 O16 -","2","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0404","1.365","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545541","11.7638","0.0012","20.5548","0.0019","5.1627","0.0009","89.543","0.014","93.3","0.016","96.276","0.017","1238.8","0.3","298","2","298","2","","","","","","","","5","P -1","-P 1","2","ACEMETACINVLM","","","- C26 H27 Cl N2 O7 -","- C26 H27 Cl N2 O7 -","- C52 H54 Cl2 N4 O14 -","2","1","","Bolla, Geetha; Chernyshev, Vladimir; Nangia, Ashwini","Acemetacin cocrystal structures by powder X-ray diffraction","IUCrJ","2017","4","3","","","10.1107/S2052252517002305","powder diffraction","","1.54059","CuKα~1~","","","","","","","","","0.0555","1.549","","","","","","","has coordinates","194124","2020-10-21","18:00:00",""
"1545680","8.4492","0.0007","9.1167","0.0005","9.1545","0.0008","81.461","0.006","77.033","0.007","80.551","0.006","673.27","0.09","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Cl2 N2 O2 -","- C14 H10 Cl2 N2 O2 -","- C28 H20 Cl4 N4 O4 -","2","1","LQ5003","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","1.54184","CuKα","","0.0888","0.0491","","","0.0922","0.1183","","","","","","0.977","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545681","8.3558","0.0004","12.7516","0.0009","13.0135","0.0009","78.05","0.006","77.167","0.005","88.734","0.004","1322.24","0.15","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Cl2 N2 O2 -","- C14 H10 Cl2 N2 O2 -","- C56 H40 Cl8 N8 O8 -","4","2","LQ5003","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","1.54184","CuKα","","0.0564","0.0433","","","0.107","0.1193","","","","","","1.042","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545682","7.2798","0.0009","13.2794","0.0015","14.5473","0.0009","87.618","0.007","80.816","0.007","75.707","0.01","1345.3","0.2","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Cl2 N2 O2 -","- C14 H10 Cl2 N2 O2 -","- C56 H40 Cl8 N8 O8 -","4","2","LQ5003","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","1.54184","CuKα","","0.1063","0.0616","","","0.1604","0.2179","","","","","","0.988","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545683","7.4309","0.0014","13.296","0.002","14.694","0.003","87.6","0.006","80.034","0.007","75.859","0.007","1386.5","0.4","453","2","453","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dichloro-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Cl2 N2 O2 -","- C14 H10 Cl2 N2 O2 -","- C56 H40 Cl8 N8 O8 -","4","2","","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","0.71073","MoKα","","0.0639","0.0541","","","0.1472","0.1572","","","","","","1.044","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545684","8.3928","0.0007","9.2815","0.0008","9.3877","0.0008","81.62","0.007","75.049","0.007","81.589","0.007","694.45","0.11","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Dibromo-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Dibromo-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 Br2 N2 O2 -","- C14 H10 Br2 N2 O2 -","- C28 H20 Br4 N4 O4 -","2","1","","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","1.54184","CuKα","","0.0407","0.0369","","","0.0965","0.1007","","","","","","1.05","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1545685","8.4678","0.0006","9.6066","0.0007","9.6522","0.0007","81.239","0.002","84.45","0.002","72.336","0.002","738.36","0.09","298","2","298","2","","","","","","","","5","P -1","-P 1","2","((E)-4-((3,5-Diiodo-2-Hydroxybenzylidene)amino)benzamide","((E)-4-((3,5-Diiodo-2-Hydroxybenzylidene)amino)benzamide","","- C14 H10 I2 N2 O2 -","- C14 H10 I2 N2 O2 -","- C28 H20 I4 N4 O4 -","2","1","","Mittapalli, Sudhir; Sravanakumar Perumalla, D.; Nangia, Ashwini","Mechanochemical synthesis of <i>N</i>-salicylideneaniline: thermosalient effect of polymorphic crystals","IUCrJ","2017","4","3","","","10.1107/S2052252517004043","","","0.71073","MoKα","","0.0489","0.0337","","","0.0742","0.0809","","","","","","1.017","","","","has coordinates","195194","2020-10-21","18:00:00",""
"1546012","12.232","0.0012","12.7073","0.0015","17.15","0.002","90","","103.5","0.008","90","","2592.1","0.5","103","2","103","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","","","","- C12 H10 Cl I O4 -","- C12 H10 Cl I O4 -","- C96 H80 Cl8 I8 O32 -","8","2","LC5079","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0359","0.0227","","","0.0483","0.0538","","","","","","1.064","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546013","5.9721","0.0005","12.9442","0.0012","18.387","0.002","90","","96.195","0.012","90","","1413.1","0.2","103","2","103","2","","","","","","","","5","P 1 21/n 1","-P 2yn","14","","","","- C12 H10 F6 I P -","- C12 H10 F6 I P -","- C48 H40 F24 I4 P4 -","4","1","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.035","0.0242","","","0.0581","0.0629","","","","","","1.03","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546014","11.7183","0.001","13.4322","0.0012","14.8978","0.0013","113.429","0.011","107.498","0.01","101.366","0.01","1913","0.4","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C33 H22 Cl2 F18 I2 O3 -","- C33 H22 Cl2 F18 I2 O3 -","- C66 H44 Cl4 F36 I4 O6 -","2","1","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0526","0.0309","","","0.0561","0.0621","","","","","","1.014","","","","has coordinates,has disorder","196623","2020-10-21","18:00:00",""
"1546015","15.4248","0.0007","15.4248","0.0007","15.4248","0.0007","90","","90","","90","","3669.9","0.3","103","2","103","2","","","","","","","","5","P 43 3 2","P 4acd 2ab 3","212","","","","- C36 H24 B0.5 Br5.5 F8 -","- C36 H24 B0.537 Br5.463 F8.144 -","- C144 H96 B2.148 Br21.852 F32.576 -","4","0.166667","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0434","0.0297","","","0.0516","0.054","","","","","","1.107","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546016","15.2905","0.0008","15.2905","0.0008","15.2905","0.0008","90","","90","","90","","3574.9","0.3","103","2","103","2","","","","","","","","6","P 41 3 2","P 4bd 2ab 3","213","","","","- C36 H24 B Br3 Cl2 F10 -","- C36 H24 B Br3 Cl2 F10 -","- C144 H96 B4 Br12 Cl8 F40 -","4","0.166667","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0374","0.0246","","","0.0489","0.0517","","","","","","1.011","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546017","8.1574","0.0011","10.0848","0.0014","10.157","0.0016","89.158","0.005","72.819","0.004","66.607","0.005","727.64","0.19","103","2","103","2","","","","","","","","6","P -1","-P 1","2","","","","- C14 H12 B Br F4 O2 -","- C14 H12 B Br F4 O2 -","- C28 H24 B2 Br2 F8 O4 -","2","1","","Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe","Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts","IUCrJ","2017","4","4","","","10.1107/S2052252517004262","","","0.71073","MoKα","","0.0496","0.0338","","","0.0697","0.0745","","","","","","1.02","","","","has coordinates","196623","2020-10-21","18:00:00",""
"1546113","22.206","0.003","22.206","0.003","8.692","0.002","90","","90","","90","","4286.1","1.3","100","2","100","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C24 H18 B F10 N -","- C24 H18 B F10 N -","- C192 H144 B8 F80 N8 -","8","1","","Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine","Validation of experimental charge-density refinement strategies: when do we overfit?","IUCrJ","2017","4","4","","","10.1107/S2052252517005103","","","0.71073","MoKα","","0.0371","0.0298","","","0.0792","0.0835","","","","","","1.124","","","","has coordinates","196973","2020-10-21","18:00:00",""
"1546114","22.206","0.003","22.206","0.003","8.692","0.002","90","","90","","90","","4286.1","1.3","100","2","100","2","","","","","","","","5","P -4 21 c","P -4 2n","114","","","","- C24 H18 B F10 N -","- C24 H18 B F10 N -","- C192 H144 B8 F80 N8 -","8","1","","Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine","Validation of experimental charge-density refinement strategies: when do we overfit?","IUCrJ","2017","4","4","","","10.1107/S2052252517005103","","","0.71073","MoKα","","0.0186","0.0183","","","","0.0157","0.0117","","","","","1.102","","","","has coordinates","196973","2020-10-21","18:00:00",""
"1546115","10.9323","0.0007","14.5698","0.001","21.091","0.0014","90","","90","","90","","3359.4","0.4","99","2","99","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H23 P S -","- C20 H23 P S -","- C160 H184 P8 S8 -","8","1","","Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine","Validation of experimental charge-density refinement strategies: when do we overfit?","IUCrJ","2017","4","4","","","10.1107/S2052252517005103","","","0.71073","MoKα","","0.0326","0.0238","","","0.0839","0.0904","","","","","","1.106","","","","has coordinates","196973","2020-10-21","18:00:00",""
"1546116","10.932","0.002","14.57","0.002","21.091","0.003","90","","90","","90","","3359.4","0.9","99","2","99","2","","","","","","","","4","P b c a","-P 2ac 2ab","61","","","","- C20 H23 P S -","- C20 H23 P S -","- C160 H184 P8 S8 -","8","1","","Krause, Lennard; Niepötter, Benedikt; Schürmann, Christian J.; Stalke, Dietmar; Herbst-Irmer, Regine","Validation of experimental charge-density refinement strategies: when do we overfit?","IUCrJ","2017","4","4","","","10.1107/S2052252517005103","","","0.71073","MoKα","","0.0186","0.0183","","","","0.0157","0.0117","","","","","1.204","","","","has coordinates","196973","2020-10-21","18:00:00",""
"1546261","28.685","0.015","6.783","0.003","13.975","0.007","90","","94.175","0.007","90","","2712","2","110","","110","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","4(N,N-Dimethylamino)pyridinium 3-Nitrobenzoate","","","- C14 H15 N3 O4 -","- C14 H15 N3 O4 -","- C112 H120 N24 O32 -","8","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0403","0.0383","","","0.1097","0.1119","","","","","","1.099","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546262","28.86","0.02","6.791","0.005","14.243","0.01","90","","95.4097","0.001","90","","2779","3","298","","298","","","","","","","","","4","C 1 2/c 1","-C 2yc","15","4(N,N-Dimethylamino)pyridinium 3-Nitrobenzoate","","","- C14 H15 N3 O4 -","- C14 H15 N3 O4 -","- C112 H120 N24 O32 -","8","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0564","0.0498","","","0.1347","0.1414","","","","","","1.081","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546263","8.439","0.006","14.091","0.009","12.167","0.008","90","","95.5","0.011","90","","1440.2","1.7","110","","110","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Ethylpyridinium 3,5-Dinitrobenzoate","","","- C14 H13 N3 O6 -","- C14 H13 N3 O6 -","- C56 H52 N12 O24 -","4","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0426","0.04","","","0.1134","0.1248","","","","","","1.143","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546264","8.574","0.009","14.346","0.015","12.19","0.013","90","","94.44","0.013","90","","1495","3","298","","298","","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","4-Ethylpyridinium 3,5-Dinitrobenzoate","","","- C14 H13 N3 O6 -","- C14 H13 N3 O6 -","- C56 H52 N12 O24 -","4","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0626","0.0555","","","0.1606","0.1737","","","","","","1.135","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546265","6.631","0.005","7.032","0.006","14.216","0.012","87.967","0.017","88.58","0.03","80.207","0.018","652.7","0.9","110","","110","","","","","","","","","4","P -1","-P 1","2","3-Ethylpyridine 4-Nitrobenzoic acid","","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C28 H28 N4 O8 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0477","0.0427","","","0.1203","0.1338","","","","","","1.105","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546266","6.7302","0.0016","7.1859","0.0017","14.298","0.003","88.158","0.006","88.34","0.006","78.636","0.005","677.4","0.3","298","","298","","","","","","","","","4","P -1","-P 1","2","3-Ethylpyridine 4-Nitrobenzoic acid","","","- C14 H14 N2 O4 -","- C14 H14 N2 O4 -","- C28 H28 N4 O8 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.1077","0.0646","","","0.1644","0.1894","","","","","","1.037","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546267","7.316","0.006","8.942","0.008","11.763","0.009","70.15","0.04","84.67","0.04","76.24","0.04","703","1","110","","110","","","","","","","","","5","P -1","-P 1","2","4-Methylpyridinium Pentachlorophenolate","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0494","0.0402","","","0.1228","0.1513","","","","","","1.299","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546268","7.389","0.008","8.922","0.008","12.014","0.012","69.82","0.03","85.61","0.04","76.26","0.04","722.1","1.3","298","","298","","","","","","","","","5","P -1","-P 1","2","4-Methylpyridinium Pentachlorophenolate","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0726","0.0505","","","0.1613","0.1943","","","","","","1.155","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546269","7.3382","0.0008","8.8986","0.0009","11.8245","0.0011","69.945","0.005","85.055","0.005","76.133","0.005","704.17","0.13","110","2","110","2","","","","","","","","5","P -1","-P 1","2","4-Methylpyridine Pentachlorophenol","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0614","0.0396","","","0.0964","0.1034","","","","","","1.102","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546270","7.3857","0.0008","8.9202","0.001","12.0227","0.0012","69.77","0.003","85.869","0.003","76.324","0.004","722.1","0.13","298","2","298","2","","","","","","","","5","P -1","-P 1","2","4-Methylpyridine Pentachlorophenol","","","- C12 H8 Cl5 N O -","- C12 H8 Cl5 N O -","- C24 H16 Cl10 N2 O2 -","2","1","","Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R.","Exploring the salt‒cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering","IUCrJ","2017","4","4","","","10.1107/S205225251700687X","","","0.71073","MoKα","","0.0936","0.0466","","","0.1136","0.1288","","","","","","1.04","","","","has coordinates","197562","2020-10-21","18:00:00",""
"1546475","11.5863","0.0005","9.608","0.0002","10.1371","0.0002","90","","118.906","0.002","90","","987.88","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C3 H10 O11 Sm -","- C3 H6 O11 Sm -","- C12 H24 O44 Sm4 -","4","1","","Matvienko, Alexander A.; Maslennikov, Daniel V.; Zakharov, Boris A.; Sidelnikov, Anatoly A.; Chizhik, Stanislav A.; Boldyreva, Elena V.","Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~·10H~2~O as a case study","IUCrJ","2017","4","5","","","10.1107/S2052252517008624","","","0.71073","MoKα","","0.025","0.022","","","0.0538","0.0562","","","","","","1.043","","","","has coordinates","198455","2020-10-21","18:00:00",""
"1546476","8.4368","0.0003","9.7963","0.0003","9.4986","0.0004","90","","90.393","0.003","90","","785.04","0.05","293","2","293","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C3 H6 O9 Sm -","- C3 H6 O9 Sm -","- C12 H24 O36 Sm4 -","4","1","","Matvienko, Alexander A.; Maslennikov, Daniel V.; Zakharov, Boris A.; Sidelnikov, Anatoly A.; Chizhik, Stanislav A.; Boldyreva, Elena V.","Structural aspects of displacive transformations: what can optical microscopy contribute? Dehydration of Sm~2~(C~2~O~4~)~3~·10H~2~O as a case study","IUCrJ","2017","4","5","","","10.1107/S2052252517008624","","","0.7093","","","0.0469","0.0299","","","0.059","0.0659","","","","","","1.037","","","","has coordinates","198455","2020-10-21","18:00:00",""
"1546775","6.8576","0.0003","8.1526","0.0003","7.7457","0.0002","90","","90","","90","","433.04","0.03","293","2","293","2","22600000","","22600000","","","","","4","P n a m","-P 2c 2n","62","danburite","danburite","","- B2 Ca O8 Si2 -","- B2 Ca O8 Si2 -","- B8 Ca4 O32 Si8 -","4","0.5","","Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid","A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite","IUCrJ","2017","4","5","","","10.1107/S2052252517010612","","","0.29024","synchrotron","","0.0293","0.0262","","","0.0698","0.0723","","","","","","1.19","","","","has coordinates","199718","2020-10-21","18:00:00",""
"1546776","6.3537","0.0005","7.9518","0.0003","8.0112","0.0003","90","","90","","90","","404.75","0.04","293","2","293","2","25400000","","25400000","","","","","4","P n a m","-P 2c 2n","62","danburite","danburite","","- B2 Ca O8 Si2 -","- B2 Ca O8 Si2 -","- B8 Ca4 O32 Si8 -","4","0.5","","Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid","A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite","IUCrJ","2017","4","5","","","10.1107/S2052252517010612","","","0.29056","synchrotron","","0.0596","0.0423","","","0.1256","0.1783","","","","","","1.321","","","","has coordinates","199718","2020-10-21","18:00:00",""
"1546777","5.479","0.005","5.532","0.002","6.681","0.006","91.74","0.05","104.57","0.08","95.59","0.05","194.7","0.3","296","2","296","2","25400000","","25400000","","","","","4","P -1","-P 1","2","danburite","danburite","","- B2 Ca O8 Si2 -","- B2 Ca O8 Si2 -","- B4 Ca2 O16 Si4 -","2","1","","Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid","A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite","IUCrJ","2017","4","5","","","10.1107/S2052252517010612","","","0.29024","synchrotron","","0.1154","0.0887","","","0.2368","0.2714","","","","","","1.12","","","","has coordinates","199718","2020-10-21","18:00:00",""
"1546778","7.9989","0.0017","7.8697","0.0014","6.249","0.003","90","","89.75","0.03","90","","393.4","0.2","293","2","293","2","32300000","","32300000","","","","","4","P 1 21/c 1","-P 2ybc","14","danburite","danburite","","- B4 Ca2 O16 Si4 -","- B4 Ca2 O16 Si4 -","- B8 Ca4 O32 Si8 -","2","0.5","","Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid","A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite","IUCrJ","2017","4","5","","","10.1107/S2052252517010612","","","0.29024","synchrotron","","0.1252","0.0979","","","0.2941","0.3095","","","","","","1.175","","","","has coordinates","199718","2020-10-21","18:00:00",""
"1546928","5.1","0.0004","6.285","0.0003","5.4295","0.0003","85.815","0.005","114.456","0.005","104.136","0.005","153.545","0.018","100","","100","","0","","","","","","","4","I 1","I 1","1","","zeta-glycine-d5","","- C2 D5 N O2 -","- C2 D5 N O2 -","- C4 D10 N2 O4 -","2","","","Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.","ζ-Glycine: insight into the mechanism of a polymorphic phase transition","IUCrJ","2017","4","5","569","574","10.1107/S205225251701096X","powder diffraction","","","Neutron","","","","","","","","","","1.36489","","","","","","","has coordinates","209108","2020-10-21","18:00:00",""
"1546929","5.023","0.0004","5.9846","0.0004","5.4946","0.0005","90","","114.654","0.008","90","","150.11","0.02","100","","100","","0","","","","","","","4","P 1 n 1","P -2yac","7","","epsilon-glycine-d5","","- C2 D5 N O2 -","- C2 D5 N O2 -","- C4 D10 N2 O4 -","2","1","","Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.","ζ-Glycine: insight into the mechanism of a polymorphic phase transition","IUCrJ","2017","4","5","569","574","10.1107/S205225251701096X","powder diffraction","","","Neutron","","","","","","","","","","1.36489","","","","","","","has coordinates","200123","2020-10-21","18:00:00",""
"1546930","5.0907","0.0002","6.25954","0.00016","5.3871","0.00019","90","","113.261","0.004","90","","157.709","0.01","290","","290","","0","","","","","","","4","P 1 21 1","P 2yb","4","","beta-glycine-d5","","- C2 D5 N O2 -","- C2 D5 N O2 -","- C4 D10 N2 O4 -","2","1","","Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.","ζ-Glycine: insight into the mechanism of a polymorphic phase transition","IUCrJ","2017","4","5","569","574","10.1107/S205225251701096X","powder diffraction","","","Neutron","","","","","","","","","","0.977798","","","","","","","has coordinates","200123","2020-10-21","18:00:00",""
"1546931","5.1029","0.0016","6.345","0.0012","5.4331","0.0018","85.91","0.03","114.26","0.03","103.55","0.03","155.85","0.09","290","","290","","0","","","","","","","4","I 1","I 1","1","","zeta-glycine-d5","","- C2 D5 N O2 -","- C2 D5 N O2 -","- C4 D10 N2 O4 -","2","","","Bull, Craig L.; Flowitt-Hill, Giles; de Gironcoli, Stefano; Küçükbenli, Emine; Parsons, Simon; Pham, Cong Huy; Playford, Helen Y.; Tucker, Matthew G.","ζ-Glycine: insight into the mechanism of a polymorphic phase transition","IUCrJ","2017","4","5","569","574","10.1107/S205225251701096X","powder diffraction","","","Neutron","","","","","","","","","","0.977798","","","","","","","has coordinates","209108","2020-10-21","18:00:00",""
"1547808","8.0683","0.0004","10.7464","0.0006","15.6155","0.0008","90","","90.89","0.002","90","","1353.78","0.12","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Cl2 N3 O2 -","- C13 H9 Cl2 N3 O2 -","- C52 H36 Cl8 N12 O8 -","4","1","ED5012","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0404","0.0327","","","0.0861","0.0916","","","","","","1.034","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547809","15.441","0.003","8.3179","0.0016","10.6014","0.0018","90","","90","","90","","1361.6","0.4","298","2","298","2","","","","","","","","5","P c a 21","P 2c -2ac","29","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Cl2 N3 O2 -","- C13 H9 Cl2 N3 O2 -","- C52 H36 Cl8 N12 O8 -","4","1","ED5012","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0263","0.0245","","","0.0616","0.0626","","","","","","1.096","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547810","8.6916","0.0006","10.2641","0.0007","15.4965","0.001","90","","90.186","0.002","90","","1382.46","0.16","338","2","338","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dichloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Cl2 N3 O2 -","- C13 H9 Cl2 N3 O2 -","- C52 H36 Cl8 N12 O8 -","4","1","ED5012","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0934","0.0811","","","0.2905","0.2943","","","","","","1.535","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547811","8.266","0.002","10.917","0.002","15.734","0.003","90","0.03","95.82","0.03","90","0.03","1412.5","0.5","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Br2 N3 O2 -","- C13 H9 Br2 N3 O2 -","- C52 H36 Br8 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71075","MoKα","","0.0664","0.047","","","0.0954","0.1028","","","","","","1.053","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547812","9.8084","0.0007","10.7751","0.0008","13.9516","0.0009","103.219","0.003","94.907","0.003","91.018","0.003","1429.11","0.17","298","2","298","2","","","","","","","","5","P -1","-P 1","2","(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Br2 N3 O2 -","- C13 H9 Br2 N3 O2 -","- C52 H36 Br8 N12 O8 -","4","2","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0591","0.0478","","","0.1102","0.118","","","","","","1.042","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547813","8.2475","0.0009","10.8035","0.0011","15.7971","0.0015","90","","96.098","0.003","90","","1399.6","0.2","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Br Cl N3 O2 -","- C13 H9 Br Cl N3 O2 -","- C52 H36 Br4 Cl4 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0391","0.0354","","","0.0963","0.099","","","","","","1.077","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547814","8.651","0.002","10.446","0.003","15.68","0.004","90","","94.116","0.011","90","","1413.3","0.6","368","2","368","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 Br Cl N3 O2 -","- C13 H9 Br Cl N3 O2 -","- C52 H36 Br4 Cl4 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.135","0.0878","","","0.1796","0.2015","","","","","","1.143","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547815","8.2946","0.0005","11.2673","0.0006","16.2177","0.001","90","","97.993","0.002","90","","1500.95","0.15","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-diiodo-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-diiodo-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 I2 N3 O2 -","- C13 H9 I2 N3 O2 -","- C52 H36 I8 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71073","MoKα","","0.0307","0.0272","","","0.067","0.0698","","","","","","1.111","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1547816","7.897","0.002","10.396","0.002","14.989","0.003","90","0.03","92.27","0.03","90","0.03","1229.6","0.5","298","2","298","2","","","","","","","","5","P 1 21/c 1","-P 2ybc","14","(E)-N'-(3,5-difluoro-2-hydroxybenzylidene)isonicotinohydrazide","(E)-N'-(3,5-difluoro-2-hydroxybenzylidene)isonicotinohydrazide","","- C13 H9 F2 N3 O2 -","- C13 H9 F2 N3 O2 -","- C52 H36 F8 N12 O8 -","4","1","","Mittapalli, Sudhir; Perumalla, D. Sravanakumar; Nanubolu, Jagadeesh Babu; Nangia, Ashwini","Thermomechanical effect in molecular crystals: the role of halogen-bonding interactions","IUCrJ","2017","4","6","812","823","10.1107/S2052252517014658","","","0.71075","MoKα","","0.0716","0.0457","","","0.1088","0.1229","","","","","","1.096","","","","has coordinates","202405","2020-10-21","18:00:00",""
"1556747","4.0922","0.001","4.0922","0.001","20.459","0.009","90","","90","","120","","296.71","0.17","99.98","0.12","99.98","0.12","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.95 Se -","- Cu1.946 Se -","- Cu11.676 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","x-ray","0.71073","MoKα","","0.0631","0.0631","","","0.1522","0.1522","","","","","","1.29","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556748","4.1227","0.0008","4.1227","0.0008","20.449","0.006","90","","90","","120","","301","0.12","295","","295","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","alpha-Cu2-xSe","","- Cu1.95 Se -","- Cu1.946 Se -","- Cu11.676 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.0605","0.0593","","","0.1562","0.1575","","","","","","1.217","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556749","4.1299","0.0008","4.1299","0.0008","20.393","0.006","90","","90","","120","","301.22","0.12","355","0.1","355","0.1","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.95 Se -","- Cu1.937 Se -","- Cu11.622 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.0895","0.0867","","","0.2414","0.2452","","","","","","1.252","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556750","4.1323","0.001","4.1323","0.001","20.358","0.009","90","","90","","120","","301.06","0.17","364.97","0.13","364.97","0.13","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.95 Se -","- Cu1.937 Se -","- Cu11.622 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.1027","0.1004","","","0.2758","0.2778","","","","","","1.389","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556751","4.1327","0.0007","4.1327","0.0007","20.281","0.005","90","","90","","120","","299.98","0.1","372","0.1","372","0.1","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.95 Se -","- Cu1.937 Se -","- Cu11.622 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.1009","0.0995","","","0.2864","0.2875","","","","","","1.429","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556752","5.8449","0.0002","5.8449","0.0002","5.8449","0.0002","90","","90","","90","","199.678","0.012","379.99","0.13","293","2","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Cu1.95 Se -","- Cu1.948 Se -","- Cu7.792 Se4 -","4","0.0208333","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.0484","0.0484","","","0.1062","0.1062","","","","","","1.354","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556753","5.8538","0.0003","5.8538","0.0003","5.8538","0.0003","90","","90","","90","","200.592","0.018","400","0.11","293","2","","","","","","","","2","F m -3 m","-F 4 2 3","225","","","","- Cu1.94 Se -","- Cu1.948 Se -","- Cu7.792 Se4 -","4","0.0208333","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","","0.71073","MoKα","","0.0425","0.0425","","","0.087","0.087","","","","","","1.292","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556754","4.1017","0.001","4.1017","0.001","20.42","0.007","90","","90","","120","","297.52","0.14","104","6","104","6","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.77 Se -","- Cu1.765 Se -","- Cu10.59 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","x-ray","0.71073","MoKα","","0.0746","0.0746","","","0.2162","0.2162","","","","","","1.348","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""
"1556755","4.1019","0.0016","4.1019","0.0016","20.533","0.009","90","","90","","120","","299.2","0.2","99.99","0.14","99.99","0.14","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Cu1.89 Se -","- Cu1.889 Se -","- Cu11.334 Se6 -","6","0.166667","","Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.","Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.","IUCrJ","2017","4","Pt 4","476","485","10.1107/S2052252517005553","","x-ray","0.71073","MoKα","","0.086","0.0791","","","0.1837","0.1916","","","","","","1.07","","","","has coordinates,has disorder","245730","2020-10-21","18:00:00",""