#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011404.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2011404 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1198 _journal_page_last 1200 _publ_section_title ; Two mixed-metal carboxylate base adducts [CaZn~2~(EtCO~2~)~6~(C~9~H~7~N)~2~] and [CaCo~2~(Me~3~CCO~2~)~6~(C~9~H~7~N)~2~] ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Cui, Yong' 'Zhang, Xing' 'Zheng, Fakun' 'Ren, Jing' 'Chen, Gang' 'Qian, Yitai' 'Huang, Jinshun' _chemical_formula_moiety 'C48 H68 Ca Co2 N2 O12' _chemical_formula_sum 'C48 H68 Ca Co2 N2 O12' _chemical_formula_iupac '[Ca Zn2 (C5 H9 O2)6 (C9 H7 N)2]' _chemical_formula_weight 1022.98 _symmetry_cell_setting 'monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 20.5710(5) _cell_length_b 13.9851(3) _cell_length_c 18.8102(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.814(7) _cell_angle_gamma 90.00 _cell_volume 5254.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.293 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Co .32872(3) .48044(4) .45486(3) .0600(2) Uani d . 1 . . Co Ca .2500 .2500 .5000 .0470(3) Uani d S 1 . . Ca O11 .34820(14) .2620(2) .46565(17) .0767(8) Uani d . 1 . . O O12 .37598(14) .38746(19) .41188(16) .0736(8) Uani d . 1 . . O O21 .28780(16) .3734(2) .57811(15) .0832(9) Uani d . 1 . . O O22 .34900(16) .4911(2) .55919(17) .0788(8) Uani d . 1 . . O O31 .20921(15) .3645(2) .41631(16) .0840(9) Uani d . 1 . . O O32 .23989(14) .5084(2) .40137(19) .0848(9) Uani d . 1 . . O N1 .38516(15) .5943(2) .43371(17) .0591(8) Uani d . 1 . . N C11 .37284(19) .2989(3) .4199(2) .0607(10) Uani d . 1 . . C C12 .4014(3) .2389(3) .3698(3) .0856(14) Uani d . 1 . . C C13 .4670(3) .2805(5) .3608(4) .134(2) Uani d . 1 . . C H13A .4847 .2409 .3283 .201 Uiso calc R 1 . . H H13B .4983 .2832 .4076 .201 Uiso calc R 1 . . H H13C .4595 .3438 .3408 .201 Uiso calc R 1 . . H C14 .3491(4) .2416(4) .2974(3) .149(3) Uani d . 1 . . C H14A .3643 .2039 .2618 .224 Uiso calc R 1 . . H H14B .3425 .3065 .2806 .224 Uiso calc R 1 . . H H14C .3077 .2160 .3041 .224 Uiso calc R 1 . . H C15 .4112(4) .1371(3) .3968(3) .136(3) Uani d . 1 . . C H15A .4297 .0999 .3635 .204 Uiso calc R 1 . . H H15B .3688 .1106 .3997 .204 Uiso calc R 1 . . H H15C .4413 .1360 .4445 .204 Uiso calc R 1 . . H C21 .32851(19) .4355(3) .6005(2) .0609(10) Uani d . 1 . . C C22 .3536(2) .4482(4) .6817(2) .0824(14) Uani d . 1 . . C C23 .3823(4) .3564(6) .7140(3) .184(4) Uani d . 1 . . C H23A .4184 .3381 .6926 .275 Uiso calc R 1 . . H H23B .3483 .3079 .7043 .275 Uiso calc R 1 . . H H23C .3988 .3638 .7659 .275 Uiso calc R 1 . . H C24 .4083(3) .5211(6) .6978(4) .174(4) Uani d . 1 . . C H24A .4449 .5000 .6783 .261 Uiso calc R 1 . . H H24B .4235 .5292 .7498 .261 Uiso calc R 1 . . H H24C .3916 .5809 .6758 .261 Uiso calc R 1 . . H C25 .2978(3) .4809(5) .7118(3) .141(3) Uani d . 1 . . C H25A .2809 .5404 .6893 .211 Uiso calc R 1 . . H H25B .3132 .4898 .7637 .211 Uiso calc R 1 . . H H25C .2628 .4339 .7021 .211 Uiso calc R 1 . . H C31 .1969(2) .4448(3) .3931(2) .0629(10) Uani d . 1 . . C C32 .1281(2) .4686(4) .3494(3) .0837(14) Uani d . 1 . . C C33 .1152(3) .5755(5) .3528(4) .155(3) Uani d . 1 . . C H33A .1486 .6101 .3354 .233 Uiso calc R 1 . . H H33B .1171 .5936 .4025 .233 Uiso calc R 1 . . H H33C .0717 .5902 .3227 .233 Uiso calc R 1 . . H C34 .0787(3) .4141(7) .3752(5) .211(5) Uani d . 1 . . C H34A .0811 .4301 .4254 .317 Uiso calc R 1 . . H H34B .0873 .3471 .3715 .317 Uiso calc R 1 . . H H34C .0349 .4289 .3460 .317 Uiso calc R 1 . . H C35 .1274(3) .4476(6) .2718(3) .160(3) Uani d . 1 . . C H35A .1609 .4853 .2571 .240 Uiso calc R 1 . . H H35B .0842 .4628 .2413 .240 Uiso calc R 1 . . H H35C .1366 .3809 .2667 .240 Uiso calc R 1 . . H C41 .44621(19) .5731(3) .4320(2) .0638(10) Uani d . 1 . . C H41A .4579 .5089 .4327 .077 Uiso calc R 1 . . H C42 .4946(2) .6399(4) .4293(3) .0833(14) Uani d . 1 . . C H42A .5377 .6212 .4282 .100 Uiso calc R 1 . . H C43 .4783(3) .7313(4) .4282(3) .0926(16) Uani d . 1 . . C H43A .5107 .7774 .4275 .111 Uiso calc R 1 . . H C44 .4139(2) .7594(3) .4279(2) .0724(12) Uani d . 1 . . C C45 .3933(3) .8543(4) .4269(3) .1037(18) Uani d . 1 . . C H45A .4242 .9027 .4262 .124 Uiso calc R 1 . . H C46 .3312(3) .8772(4) .4269(4) .1119(19) Uani d . 1 . . C H46A .3185 .9411 .4262 .134 Uiso calc R 1 . . H C47 .2854(3) .8066(4) .4280(4) .118(2) Uani d . 1 . . C H47A .2414 .8231 .4274 .141 Uiso calc R 1 . . H C48 .3028(2) .7138(3) .4300(3) .0944(16) Uani d . 1 . . C H48A .2710 .6668 .4308 .113 Uiso calc R 1 . . H C49 .3679(2) .6878(3) .4309(2) .0611(10) Uani d . 1 . . C loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Co .0539(3) .0463(3) .0828(4) -.0057(2) .0224(3) .0012(3) Ca .0485(6) .0465(6) .0431(6) -.0106(5) .0048(4) .0054(5) O11 .0685(18) .076(2) .094(2) -.0032(15) .0342(16) .0084(17) O12 .083(2) .0489(16) .098(2) -.0037(14) .0390(17) -.0041(15) O21 .097(2) .082(2) .0667(19) -.0390(18) .0123(16) -.0183(16) O22 .090(2) .0723(19) .079(2) -.0187(16) .0302(17) -.0038(16) O31 .078(2) .076(2) .085(2) -.0039(16) -.0060(16) .0343(17) O32 .0542(17) .0658(19) .131(3) -.0090(15) .0149(17) .0104(18) N1 .0510(19) .056(2) .071(2) -.0068(15) .0157(16) .0033(16) C11 .056(2) .060(3) .068(3) -.0062(19) .017(2) -.001(2) C12 .128(4) .058(3) .081(3) .013(3) .044(3) -.001(2) C13 .153(6) .128(5) .160(6) .039(4) .114(5) .025(4) C14 .244(9) .109(5) .085(4) .011(5) .018(5) -.031(4) C15 .235(8) .058(3) .133(5) .033(4) .079(5) -.003(3) C21 .056(2) .067(3) .057(3) -.009(2) .010(2) -.015(2) C22 .072(3) .107(4) .062(3) -.005(3) .003(2) -.031(3) C23 .266(10) .181(8) .074(4) .087(8) -.018(5) .010(5) C24 .123(5) .248(10) .139(6) -.075(6) .008(4) -.097(6) C25 .108(4) .231(8) .084(4) .010(5) .027(3) -.053(5) C31 .055(2) .066(3) .065(3) -.001(2) .009(2) .017(2) C32 .056(3) .105(4) .085(3) .001(3) .007(2) .046(3) C33 .118(5) .146(6) .200(8) .053(5) .034(5) .072(6) C34 .053(3) .308(11) .259(9) -.029(5) .008(4) .188(9) C35 .101(5) .256(9) .101(5) .007(5) -.021(4) .043(6) C41 .052(2) .069(3) .071(3) -.007(2) .015(2) .003(2) C42 .053(3) .097(4) .103(4) -.016(3) .025(2) .003(3) C43 .077(3) .089(4) .114(4) -.036(3) .027(3) .008(3) C44 .077(3) .066(3) .075(3) -.020(2) .020(2) .011(2) C45 .117(5) .059(3) .132(5) -.028(3) .025(4) .011(3) C46 .129(5) .054(3) .151(5) -.001(3) .029(4) .007(3) C47 .097(4) .073(4) .190(7) .012(3) .047(4) .012(4) C48 .080(3) .057(3) .155(5) -.002(2) .043(3) .005(3) C49 .063(3) .052(2) .069(3) -.0088(19) .018(2) .004(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co O12 . 1.914(3) yes Co O22 . 1.912(3) yes Co O32 . 1.904(3) yes Co N1 . 2.065(3) yes Co Ca . 3.7929(5) no Ca O11 7_556 2.269(3) no Ca O11 . 2.269(3) yes Ca O21 . 2.279(3) yes Ca O21 7_556 2.279(3) no Ca O31 . 2.261(3) yes Ca O31 7_556 2.261(3) no O11 C11 . 1.213(4) no O12 C11 . 1.252(5) no O21 C21 . 1.210(4) no O22 C21 . 1.242(5) no O31 C31 . 1.210(5) no O32 C31 . 1.237(5) no N1 C41 . 1.298(4) no N1 C49 . 1.353(5) no C11 C12 . 1.484(6) no C12 C15 . 1.509(6) no C12 C13 . 1.515(7) no C12 C14 . 1.521(8) no C21 C22 . 1.501(6) no C22 C25 . 1.469(7) no C22 C23 . 1.480(8) no C22 C24 . 1.495(8) no C31 C32 . 1.495(6) no C32 C34 . 1.445(6) no C32 C35 . 1.486(8) no C32 C33 . 1.522(8) no C41 C42 . 1.374(6) no C42 C43 . 1.320(6) no C43 C44 . 1.380(6) no C44 C49 . 1.389(5) no C44 C45 . 1.392(7) no C45 C46 . 1.318(7) no C46 C47 . 1.369(7) no C47 C48 . 1.345(7) no C48 C49 . 1.383(6) no _cod_database_code 2011404