# Search results of SQL query from the Crystallography Open Database
# Date and time performed: 2024-06-26T21:19:23+02:00
# 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 'Comptes Rendus Chimie') 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
"1501641","8.3329","0.0001","6.9106","0.0001","17.068","0.0003","90","","94.18","0.001","90","","980.25","0.03","150","","150","","","","","","","","Synthesized by the authors. See text","6","P 1 21/c 1","-P 2ybc","14","","","","- C5 H12 Ag N O3 S2 -","- C5 H12 Ag N O3 S2 -","- C20 H48 Ag4 N4 O12 S8 -","4","1","","Mohamed Osman Awaleh; Idriss Guirreh Farah; Elias Said Dirieh; Thierry Maris; Samatar Mohamed Bouh","Synthesis, crystal structures and thermal analysis of two new coordination polymers.","Comptes Rendus Chimie","2011","14","","991","996","10.1016/j.crci.2011.06.002","","","1.54178","CuKα","","0.0468","0.0401","","","0.0997","0.1314","","","","","","1.19","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1501642","8.003","0.0002","20.5242","0.0004","15.8557","0.0003","90","","93.532","0.001","90","","2599.43","0.1","100","","100","","","","","","","","Synthesized by the authors. See text","6","P 1 21/n 1","-P 2yn","14","","","","- C16 H24 Ag2 F10 O4 S4 -","- C16 H24 Ag2 F10 O4 S4 -","- C64 H96 Ag8 F40 O16 S16 -","4","1","","Mohamed Osman Awaleh; Idriss Guirreh Farah; Elias Said Dirieh; Thierry Maris; Samatar Mohamed Bouh","Synthesis, crystal structures and thermal analysis of two new coordination polymers.","Comptes Rendus Chimie","2011","14","","991","996","10.1016/j.crci.2011.06.002","","","1.54178","CuKα","","0.027","0.0247","","","0.0627","0.0638","","","","","","0.979","","","","has coordinates","176729","2020-10-21","18:00:00",""
"1528947","11.7306","","11.7306","","13.0372","","90","","90","","90","","1794.01","","","","","","","","","","","","","6","I 4/m","-I 4","87","","((Co (H2 O)2)2 Mo (C N)8) (H2 O)4","","- C8 H16 Co2 Mo N8 O8 -","- C8 Co2 Mo N8 O8 -","- C32 Co8 Mo4 N32 O32 -","4","0.25","","Tuna, F.; Golhen, S.; Ouahab, L.; Sutter, J.P.","Crystal structure and magnetic properties of [{Co (H2 O)2}2 Mo (C N)8].4 H2 O, a three-dimensional cyanide-bridged bimetallic compound","Comptes Rendus Chimie","2003","6","","377","383","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532713","7.148","","7.148","","4.17","","90","","90","","90","","213.062","","","","","","","","","","","","","4","P 4/m m m","-P 4 2","123","","K2 (Pd (Br0.73 Cl3.27))","","- Br0.73 Cl3.27 K2 Pd -","- Br0.72 Cl3.28 K2 Pd -","- Br0.72 Cl3.28 K2 Pd -","1","0.0625","","Welter, R.; Vangelisti, R.; Omrani, H.","Synthese et analyse radiocristallographique de la solution solide K2 Pd Cl4-x Brx (0 < x < 4)","Comptes Rendus Chimie","2002","5","","525","528","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532714","7.211","","7.211","","4.201","","90","","90","","90","","218.446","","","","","","","","","","","","","4","P 4/m m m","-P 4 2","123","","K2 (Pd (Br1.52 Cl2.48))","","- Br1.52 Cl2.48 K2 Pd -","- Br1.52 Cl2.48 K2 Pd -","- Br1.52 Cl2.48 K2 Pd -","1","0.0625","","Welter, R.; Vangelisti, R.; Omrani, H.","Synthese et analyse radiocristallographique de la solution solide K2 Pd Cl4-x Brx (0 < x < 4)","Comptes Rendus Chimie","2002","5","","525","528","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1532715","7.34","","7.34","","4.275","","90","","90","","90","","230.318","","","","","","","","","","","","","4","P 4/m m m","-P 4 2","123","","K2 (Pd (Br3.06 Cl0.94))","","- Br3.06 Cl0.94 K2 Pd -","- Br3.04 Cl0.96 K2 Pd -","- Br3.04 Cl0.96 K2 Pd -","1","0.0625","","Welter, R.; Vangelisti, R.; Omrani, H.","Synthese et analyse radiocristallographique de la solution solide K2 Pd Cl4-x Brx (0 < x < 4)","Comptes Rendus Chimie","2002","5","","525","528","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1535917","3.9908","","3.9908","","22.079","","90","","90","","120","","304.53","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Ba2 N -","- Ba2 N -","- Ba6 N3 -","3","0.0833333","","Vajenine, G.V.; Grzechnik, A.; Loa, I.; Syassen, K.; Simon, A.; Hanfland, M.","Interplay of metallic and ionic bonding in layered subnitrides AE2 N (AE = Ca, Sr, or Ba) under high pressure","Comptes Rendus Chimie","2005","8","","1897","1905","","","","","","","","","","","","","","","","","","","","","","has coordinates","211196","2020-10-21","18:00:00",""
"1535922","3.553","","3.553","","18.114","","90","","90","","120","","198.032","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","","","- Ca2 N -","- Ca2 N -","- Ca6 N3 -","3","0.0833333","","Vajenine, G.V.; Loa, I.; Grzechnik, A.; Syassen, K.; Hanfland, M.; Simon, A.","Interplay of metallic and ionic bonding in layered subnitrides AE2 N (AE = Ca, Sr, or Ba) under high pressure","Comptes Rendus Chimie","2005","8","","1897","1905","10.1016/j.crci.2005.02.030","","","","","","","","","","","","","","","","","","","","","has coordinates","282212","2023-04-03","10:59:39",""
"1535927","3.7622","","3.7622","","19.589","","90","","90","","120","","240.119","","","","","","","","","","","","","2","R -3 m :H","-R 3 2""","166","","Sr2 N","","- N Sr2 -","- N Sr2 -","- N3 Sr6 -","3","0.0833333","","Vajenine, G.V.; Loa, I.; Grzechnik, A.; Syassen, K.; Simon, A.; Hanfland, M.","Interplay of metallic and ionic bonding in layered subnitrides AE2 N (AE = Ca, Sr, or Ba) under high pressure","Comptes Rendus Chimie","2005","8","","1897","1905","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536443","9.6957","","14.046","","20.238","","90","","90","","90","","2756.13","","","","","","","","","","","","","6","P 21 21 21","P 2ac 2ab","19","","Cs (W6 C Cl18) (C H3 O H)","","- C2 H4 Cl18 Cs O W6 -","- C2 H4 Cl18 Cs O W6 -","- C8 H16 Cl72 Cs4 O4 W24 -","4","1","","Weisser, M.; Meyer, H.J.; Stroebele, M.","A synthesis route for carbon-centered triprismo-hexatungsten cluster compounds and the crystal structure of Cs [W6 C Cl18] * (C H3 O H)","Comptes Rendus Chimie","2005","8","","1820","1826","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536452","7.195","","7.195","","4.19","","90","","90","","90","","216.908","","","","","","","","","","","","","4","P 4/m m m","-P 4 2","123","","K2 (Pd Br1.43 Cl2.57)","","- Br1.43 Cl2.57 K2 Pd -","- Br1.424 Cl2.576 K2 Pd -","- Br1.424 Cl2.576 K2 Pd -","1","0.0625","","Welter, R.; Vangelisti, R.; Omrani, H.","Synthese et analyse radiocristallographique de la solution solide K2 Pd Cl4-x Brx (0 < x < 4)","Comptes Rendus Chimie","2002","5","","525","528","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1536456","7.26","","7.26","","4.227","","90","","90","","90","","222.795","","","","","","","","","","","","","4","P 4/m m m","-P 4 2","123","","K2 (Pd Br2.31 Cl1.69)","","- Br2.31 Cl1.69 K2 Pd -","- Br2.304 Cl1.696 K2 Pd -","- Br2.304 Cl1.696 K2 Pd -","1","0.0625","","Welter, R.; Vangelisti, R.; Omrani, H.","Synthese et analyse radiocristallographique de la solution solide K2 Pd Cl4-x Brx (0 < x < 4)","Comptes Rendus Chimie","2002","5","","525","528","","","","","","","","","","","","","","","","","","","","","","has coordinates","176429","2020-10-21","18:00:00",""
"1566108","8.431","0.003","12.696","0.004","21.701","0.007","85.465","0.007","84.808","0.006","82.95","0.007","2290.4","1.3","173","2","173","2","","","","","","","","5","P -1","-P 1","2","","","","- C22 H22 N4 O8 Zn -","- C22 H14 N4 O8 Zn -","- C88 H56 N16 O32 Zn4 -","4","2","","Tella, Adedibu C.; Obaleye, Joshua A.; Olawale, Margaret D.; Vianney Ngororabanga, Jean Marie; Ogunlaja, Adeniyi S.; Bourne, Susan A.","Synthesis, crystal structure, and density functional theory study of a zinc(II) complex containing terpyridine and pyridine-2,6-dicarboxylic acid ligands: Analysis of the interactions with amoxicillin","Comptes Rendus Chimie","2019","22","1","3","12","10.1016/j.crci.2018.11.007","","","0.71073","MoKα","","0.1011","0.0554","","","0.1292","0.1527","","","","","","1.034","","","","has coordinates","272209","2022-01-24","08:35:26",""
"1566109","21.3337","0.001","11.3712","0.0007","10.4936","0.0007","90","","103.041","0.003","90","","2480","0.3","183","2","183","2","","","","","","","","4","P 1 21/c 1","-P 2ybc","14","","","","- C26 H32 N4 O6 -","- C26 H32 N4 O6 -","- C104 H128 N16 O24 -","4","1","","Guillon, Jean; Rubio, Sandra; Savrimoutou, Solène; Hallé, François; Moreau, Stéphane; Sonnet, Pascal; Marchivie, Mathieu","Crystal structure and identification of a pyrimido[6,1-b][1,3]oxazin-6-one derivative from the reaction of acrolein with 5-(phenoxymethyl)-2-amino-2-oxazoline","Comptes Rendus Chimie","2018","21","11","987","992","10.1016/j.crci.2018.09.013","","","1.5418","CuKα","","0.0569","0.0501","","","0.1584","0.1878","","","","","","1.189","","","","has coordinates,has disorder","272210","2022-01-24","09:01:40",""
"1566115","12.268","0.003","12.391","0.003","13.236","0.003","75.84","0.03","67.39","0.03","76.59","0.03","1779.5","0.9","293","2","293","2","","","","","","","","5","P -1","-P 1","2","","","","- C21 H21 F N2 O2 -","- C21 H21 F N2 O2 -","- C84 H84 F4 N8 O8 -","4","2","","Su, Qing; Li, Pei; He, Mina; Wu, Qiaolin; Ye, Ling; Mu, Ying; Ma, Yudan","A new anilido-imine compound containing o-OMe-anilinyl derived from an unexpected adduct: Synthesis, crystal structure and its coordination capability","Comptes Rendus Chimie","2014","17","4","377","385","10.1016/j.crci.2013.09.005","","","0.71073","MoKα","","0.213","0.1258","","","0.3184","0.3737","","","","","","1.046","","","","has coordinates","273808","2022-03-18","10:32:16",""
"1566116","11.736","0.002","7.3385","0.0015","11.975","0.002","90","","119.23","0.03","90","","900","0.4","293","2","293","2","","","","","","","","4","P 1 21 1","P 2yb","4","","","","- C21 H20 N2 O2 -","- C21 H20 N2 O2 -","- C42 H40 N4 O4 -","2","1","","Su, Qing; Li, Pei; He, Mina; Wu, Qiaolin; Ye, Ling; Mu, Ying; Ma, Yudan","A new anilido-imine compound containing o-OMe-anilinyl derived from an unexpected adduct: Synthesis, crystal structure and its coordination capability","Comptes Rendus Chimie","2014","17","4","377","385","10.1016/j.crci.2013.09.005","","","0.71073","MoKα","","0.0634","0.0401","","","0.0819","0.0888","","","","","","1.04","","","","has coordinates","272219","2022-01-25","10:13:09",""
"1566117","17.954","0.004","13.364","0.003","19.999","0.004","90","","108.54","0.03","90","","4549.5","1.9","293","2","293","2","","","","","","","","5","C 1 2/c 1","-C 2yc","15","","","","- C50 H58 N4 O4 Zn3 -","- C50 H58 N4 O4 Zn3 -","- C200 H232 N16 O16 Zn12 -","4","0.5","","Su, Qing; Li, Pei; He, Mina; Wu, Qiaolin; Ye, Ling; Mu, Ying; Ma, Yudan","A new anilido-imine compound containing o-OMe-anilinyl derived from an unexpected adduct: Synthesis, crystal structure and its coordination capability","Comptes Rendus Chimie","2014","17","4","377","385","10.1016/j.crci.2013.09.005","","","0.71073","MoKα","","0.1606","0.0841","","","0.2031","0.2421","","","","","","1.041","","","","has coordinates","272219","2022-01-25","10:13:10",""
"1566118","15.594","0.0007","7.3471","0.0004","15.0885","0.0007","90","","115.877","0.003","90","","1555.37","0.14","298","2","298","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C22 H28 Br4 Hg2 O4 S2 -","- C22 H28 Br4 Hg2 O4 S2 -","- C44 H56 Br8 Hg4 O8 S4 -","2","0.5","","Sabounchei, Seyyed Javad; Bagherjeri, Fateme Akhlaghi; Hosseinzadeh, Marjan; Boskovic, Colette; Gable, Robert W.","X-ray crystal structure and spectral characterization of pseudo five-coordinate Hg(II) polymeric and four-coordinate binuclear complexes of an ambidentate sulfonium ylide","Comptes Rendus Chimie","2014","17","12","1257","1263","10.1016/j.crci.2014.03.016","","","0.71073","MoKα","","0.0903","0.0796","","","0.2016","0.2121","","","","","","1.075","","","","has coordinates","272220","2022-01-25","10:17:25",""
"1566119","10.1329","0.0003","12.4857","0.0004","15.387","0.0007","110.37","0.004","96.693","0.003","90.526","0.003","1809.94","0.12","130","0.1","130","0.1","","","","","","","","6","P -1","-P 1","2","","","","- C26 H40 Cl4 Hg2 O6 S4 -","- C26 H40 Cl4 Hg2 O6 S4 -","- C52 H80 Cl8 Hg4 O12 S8 -","2","1","","Sabounchei, Seyyed Javad; Bagherjeri, Fateme Akhlaghi; Hosseinzadeh, Marjan; Boskovic, Colette; Gable, Robert W.","X-ray crystal structure and spectral characterization of pseudo five-coordinate Hg(II) polymeric and four-coordinate binuclear complexes of an ambidentate sulfonium ylide","Comptes Rendus Chimie","2014","17","12","1257","1263","10.1016/j.crci.2014.03.016","","","0.7107","MoKα","","0.0601","0.0436","","","0.1029","0.1137","","","","","","1.057","","","","has coordinates","272220","2022-01-25","10:17:25",""
"1566120","10.8287","0.0015","20.646","0.002","15.0174","0.0018","90","","100.878","0.011","90","","3297.1","0.7","293","2","293","2","","","","","","","","6","P 1 21/c 1","-P 2ybc","14","","","","- C13 H15 Cu N5 O5 S -","- C13 H15 Cu N5 O5 S -","- C104 H120 Cu8 N40 O40 S8 -","8","2","","Khavasi, Hamid Reza; Sasan, Koroush; Hashjin, Shahin Sowlati; Zahedi, Mansour","A new mixed-ligand complex of copper(II) containing N-(2-pyridylmethyl)-2-pyrazinecarboxamide (NPyPzCa): Synthesis, molecular and crystal structure and properties of [Cu(NPyPzCa)(NO3)(DMSO)]","Comptes Rendus Chimie","2011","14","6","563","567","10.1016/j.crci.2010.11.006","","","0.71073","MoKα","","0.0871","0.0814","","","0.1806","0.1925","","","","","","1.356","","","","has coordinates","272221","2022-01-25","10:20:25",""
"1566121","9.6854","0.0002","9.9691","0.0002","10.4536","0.0002","87.793","0.002","63.452","0.002","85.496","0.002","900.12","0.03","100","2","100","2","","","","","","","","4","P -1","-P 1","2","1581 M6 Ligand L1, H4Me2hybeb","1,2-bis(2-hydroxybenzamido)-4,5-dimethylbenzene, (H4Me2hybeb)","","- C22 H20 N2 O4 -","- C22 H20 N2 O4 -","- C44 H40 N4 O8 -","2","1","","Meghdadi, Soraia; Mirkhani, Valiollah; Mereiter, Kurt","Electrochemical synthesis and crystal structure studies of defective dicubane tetranuclear hydroxo and carboxamide ligand bridged cobalt(II)–cobalt(III) complexes with carboxamides produced from unprotected hydroxyaromatic carboxylic acids","Comptes Rendus Chimie","2015","18","6","654","661","10.1016/j.crci.2014.11.001","","","0.71073","MoKα","","0.0458","0.0406","","","0.1116","0.1179","","","","","","1.018","","","","has coordinates","272222","2022-01-25","10:25:38",""
"1566122","27.3312","0.0009","12.3272","0.0004","17.8035","0.0006","90","","125.968","0.002","90","","4854.7","0.3","100","2","100","2","","","","","","","","4","C 1 2/c 1","-C 2yc","15","1580 M5 Ligand L2, H4Me2hybeb","1,2-bis(2-hydroxynaphthyl-3-carboxamido)-4,5-dimethylbenzene, (H4Me2hybeb)","","- C30 H24 N2 O4 -","- C30 H24 N2 O4 -","- C240 H192 N16 O32 -","8","1","","Meghdadi, Soraia; Mirkhani, Valiollah; Mereiter, Kurt","Electrochemical synthesis and crystal structure studies of defective dicubane tetranuclear hydroxo and carboxamide ligand bridged cobalt(II)–cobalt(III) complexes with carboxamides produced from unprotected hydroxyaromatic carboxylic acids","Comptes Rendus Chimie","2015","18","6","654","661","10.1016/j.crci.2014.11.001","","","0.71073","MoKα","","0.0567","0.0427","","","0.1104","0.1237","","","","","","1.037","","","","has coordinates","272222","2022-01-25","10:25:49",""
"1566123","12.0549","0.0006","12.4484","0.0006","12.7005","0.0006","65.574","0.003","63.112","0.003","85.976","0.003","1531.6","0.14","100","2","100","2","","","","","","","","5","P -1","-P 1","2","1598 SM2prime [Co4(μ3-OH)2(μ2-Me2hybeb)2(CH3CN)6].2H2O.2(CH3CN)","[Co4(μ3-OH)2(μ2-Me2hybeb)2(CH3CN)6].2H2O.2(CH3CN)","","- C60 H62 Co4 N12 O12 -","- C56 H52 Co4 N10 O12 -","- C56 H52 Co4 N10 O12 -","1","0.5","","Meghdadi, Soraia; Mirkhani, Valiollah; Mereiter, Kurt","Electrochemical synthesis and crystal structure studies of defective dicubane tetranuclear hydroxo and carboxamide ligand bridged cobalt(II)–cobalt(III) complexes with carboxamides produced from unprotected hydroxyaromatic carboxylic acids","Comptes Rendus Chimie","2015","18","6","654","661","10.1016/j.crci.2014.11.001","","","0.71073","MoKα","","0.0937","0.0542","","","0.1372","0.1575","","","","","","1.09","","","","has coordinates","272222","2022-01-25","10:26:01",""
"3000040","3.60504","0.00009","19.9293","0.0007","18.4841","0.0006","90","","100.503","0.002","90","","1305.76","0.07","296","","296","","","","","","","","kidney","5","P 1 21/c 1","-P 2ybc","14","","","","- C10 H7 K N8 O6 -","- C10 H7 K N8 O6 -","- C40 H28 K4 N32 O24 -","4","1","","Dominique Bazin; Michel Daudon; Erik Elkaim; Armel Le Bail; Lubomir Smrcok","Ab <i>initio</i> structure determination of kidney stone potassium quadriurate from synchrotron powder diffraction data, a 150 years problem solved","Comptes Rendus Chimie","2016","19","","1535","1541","10.1016/j.crci.2015.02.003","powder diffraction","","0.72442","synchrotron","","","","","","","","","3.2768","3.044","","","","","","","has coordinates","250906","2020-10-21","18:00:00",""
"9013471","11.347","","11.347","","5.935","","90","","90","","120","","661.78","","","","","","","","","","","","","5","P 63","P 6c","173","","","Lecoqite-(Y)","- C3 H12 Na3 O15 Y -","- C3 H12 Na3 O15 Y -","- C6 H24 Na6 O30 Y2 -","2","0.333333","","Ben Ali, A.; Awaleh, M. O.; Leblanc, M.; Smiri, L. S.; Maisonneuve, V.; Houlbert, S.","Hydrothermal sythesis, crystal structure, thermal behaviour, IR and Raman spectroscopy of Na3Y(CO3)3*6H2O Locality: synthetic","Comptes Rendus Chimie","2004","7","","661","668","10.1016/j.crci.2004.03.007","","","","","","","","","","","","","","","","","","","","","has coordinates","291877","2024-05-16","06:53:49",""