#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010681.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_2010681 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 161 _journal_page_last 162 _publ_section_title ; Hexakis(imidazole-N^3^)nickel(II) bis(4-methoxybenzoate) ; loop_ _publ_author_name 'Zuoxiang Wang' 'Yurong Zhang' 'Ibrahim Abdul Razak' 'S.Shanmuga Sundara Raj' 'Hoong-Kun Fun' 'Fengsheng Li' 'Hongchang Song' _chemical_formula_moiety '2C8 H7 O3 -, C18 H24 N12 Ni+' _chemical_formula_sum 'C34 H38 N12 Ni O6' _chemical_formula_iupac '[Ni(C3 H4 N2 )6 ](C8 H7 O3 )2 ' _chemical_formula_weight 769.48 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.8185(4) _cell_length_b 10.5191(4) _cell_length_c 10.8556(5) _cell_angle_alpha 61.4740(10) _cell_angle_beta 76.7640(10) _cell_angle_gamma 70.9730(10) _cell_volume 927.62(7) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.377 _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 Ni1 1.0000 .0000 .0000 .02620(14) Uani d S 1 . . Ni O1 .7181(2) .5723(2) .37875(19) .0516(5) Uani d . 1 . . O O2 .4355(2) .11618(19) .35781(16) .0413(4) Uani d . 1 . . O O3 .4316(2) .28877(18) .13656(16) .0407(4) Uani d . 1 . . O N1 .9064(2) -.0372(2) .20911(19) .0340(4) Uani d . 1 . . N N2 .7497(3) -.0666(3) .3960(2) .0458(5) Uani d . 1 . . N H2A .6694 -.0718 .4482 .055 Uiso calc R 1 . . H N3 1.0730(2) -.2351(2) .0674(2) .0330(4) Uani d . 1 . . N N4 1.1969(3) -.4591(2) .0882(3) .0473(5) Uani d . 1 . . N H4A 1.2612 -.5281 .0706 .057 Uiso calc R 1 . . H N5 1.1954(2) .0005(2) .0552(2) .0321(4) Uani d . 1 . . N N6 1.3347(2) .0761(3) .1252(2) .0448(5) Uani d . 1 . . N H6A 1.3674 .1341 .1395 .054 Uiso calc R 1 . . H C1 .7706(3) -.0366(3) .2592(3) .0386(5) Uani d . 1 . . C H1A .6981 -.0177 .2061 .046 Uiso calc R 1 . . H C2 .8783(4) -.0871(4) .4362(3) .0572(8) Uani d . 1 . . C H2B .8971 -.1089 .5253 .069 Uiso calc R 1 . . H C3 .9751(3) -.0696(4) .3213(3) .0503(7) Uani d . 1 . . C H3A 1.0729 -.0784 .3190 .060 Uiso calc R 1 . . H C4 1.0162(3) -.3416(3) .1835(3) .0499(7) Uani d . 1 . . C H4B .9371 -.3219 .2437 .060 Uiso calc R 1 . . H C5 1.0932(4) -.4790(3) .1967(3) .0583(8) Uani d . 1 . . C H5A 1.0776 -.5700 .2669 .070 Uiso calc R 1 . . H C6 1.1806(3) -.3111(3) .0132(3) .0422(6) Uani d . 1 . . C H6B 1.2389 -.2675 -.0677 .051 Uiso calc R 1 . . H C7 1.3081(3) -.1177(3) .1186(3) .0411(6) Uani d . 1 . . C H7A 1.3236 -.2143 .1289 .049 Uiso calc R 1 . . H C8 1.3936(3) -.0727(3) .1639(3) .0459(6) Uani d . 1 . . C H8A 1.4759 -.1317 .2117 .055 Uiso calc R 1 . . H C9 1.2171(3) .1152(3) .0613(3) .0418(6) Uani d . 1 . . C H9A 1.1572 .2115 .0251 .050 Uiso calc R 1 . . H C10 .6589(3) .4831(3) .3587(2) .0363(5) Uani d . 1 . . C C11 .6449(3) .3424(3) .4589(2) .0410(6) Uani d . 1 . . C H11A .6789 .3009 .5467 .049 Uiso calc R 1 . . H C12 .5797(3) .2634(3) .4272(2) .0363(5) Uani d . 1 . . C H12A .5693 .1695 .4950 .044 Uiso calc R 1 . . H C13 .5302(2) .3222(2) .2964(2) .0288(4) Uani d . 1 . . C C14 .5459(3) .4635(3) .1963(2) .0342(5) Uani d . 1 . . C H14A .5136 .5042 .1079 .041 Uiso calc R 1 . . H C15 .6089(3) .5440(3) .2267(2) .0378(5) Uani d . 1 . . C H15A .6179 .6385 .1593 .045 Uiso calc R 1 . . H C16 .7736(4) .5142(4) .5106(3) .0561(8) Uani d . 1 . . C H16A .8117 .5870 .5115 .084 Uiso calc R 1 . . H H16B .8491 .4245 .5245 .084 Uiso calc R 1 . . H H16C .6974 .4919 .5848 .084 Uiso calc R 1 . . H C17 .4598(2) .2357(2) .2626(2) .0289(4) 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 Ni1 .0262(2) .0272(2) .0262(2) -.00938(15) .00287(14) -.01298(17) O1 .0689(13) .0571(12) .0438(10) -.0382(11) .0003(9) -.0219(10) O2 .0572(11) .0391(9) .0270(8) -.0267(9) .0030(7) -.0078(7) O3 .0645(12) .0300(8) .0280(8) -.0128(8) -.0131(8) -.0086(7) N1 .0356(10) .0363(10) .0303(9) -.0111(8) .0053(8) -.0169(9) N2 .0548(13) .0442(12) .0365(11) -.0219(11) .0201(10) -.0207(10) N3 .0337(10) .0293(10) .0340(9) -.0098(8) -.0004(8) -.0123(8) N4 .0540(13) .0300(11) .0570(13) -.0038(10) -.0074(11) -.0217(10) N5 .0309(9) .0344(10) .0338(9) -.0110(8) -.0004(8) -.0165(8) N6 .0446(12) .0496(13) .0551(13) -.0161(10) -.0082(10) -.0302(11) C1 .0414(13) .0406(13) .0354(12) -.0160(11) .0079(10) -.0192(11) C2 .0655(19) .072(2) .0300(13) -.0177(16) .0024(13) -.0220(14) C3 .0421(14) .072(2) .0339(12) -.0145(14) -.0006(11) -.0220(13) C4 .0624(17) .0394(14) .0413(14) -.0205(13) .0099(13) -.0139(12) C5 .085(2) .0319(13) .0465(15) -.0187(14) -.0014(15) -.0077(13) C6 .0424(13) .0336(12) .0484(14) -.0104(10) .0037(11) -.0189(11) C7 .0393(13) .0368(13) .0503(14) -.0081(10) -.0105(11) -.0196(12) C8 .0400(13) .0494(15) .0515(15) -.0092(11) -.0149(12) -.0213(13) C9 .0397(13) .0366(13) .0534(15) -.0090(11) -.0095(11) -.0211(12) C10 .0418(12) .0392(12) .0344(12) -.0185(10) .0054(10) -.0197(11) C11 .0545(15) .0434(14) .0258(11) -.0190(12) -.0067(10) -.0102(10) C12 .0504(14) .0305(11) .0262(10) -.0157(10) -.0014(10) -.0084(9) C13 .0343(11) .0274(10) .0236(9) -.0098(9) .0024(8) -.0112(9) C14 .0449(13) .0310(11) .0243(10) -.0121(10) .0004(9) -.0101(9) C15 .0501(14) .0319(12) .0293(11) -.0184(11) .0034(10) -.0098(10) C16 .0664(19) .068(2) .0525(16) -.0307(16) -.0052(15) -.0326(16) C17 .0320(10) .0276(10) .0251(10) -.0070(8) .0028(8) -.0126(9) 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 Ni1 N3 . 2.127(2) yes Ni1 N3 2_755 2.1266(19) ? Ni1 N5 . 2.140(2) yes Ni1 N5 2_755 2.1395(18) ? Ni1 N1 . 2.141(2) yes Ni1 N1 2_755 2.1406(17) ? O1 C10 . 1.370(3) ? O1 C16 . 1.422(3) ? O2 C17 . 1.244(2) ? O3 C17 . 1.266(3) ? N1 C1 . 1.319(3) ? N1 C3 . 1.372(3) ? N2 C1 . 1.342(3) ? N2 C2 . 1.347(4) ? N2 H2A . .8600 ? N3 C6 . 1.310(3) ? N3 C4 . 1.375(3) ? N4 C6 . 1.342(3) ? N4 C5 . 1.350(4) ? N4 H4A . .8600 ? N5 C9 . 1.324(3) ? N5 C7 . 1.370(3) ? N6 C9 . 1.330(3) ? N6 C8 . 1.362(4) ? N6 H6A . .8600 ? C1 H1A . .9300 ? C2 C3 . 1.358(4) ? C2 H2B . .9300 ? C3 H3A . .9300 ? C4 C5 . 1.350(4) ? C4 H4B . .9300 ? C5 H5A . .9300 ? C6 H6B . .9300 ? C7 C8 . 1.357(3) ? C7 H7A . .9300 ? C8 H8A . .9300 ? C9 H9A . .9300 ? C10 C11 . 1.385(3) ? C10 C15 . 1.394(3) ? C11 C12 . 1.392(3) ? C11 H11A . .9300 ? C12 C13 . 1.384(3) ? C12 H12A . .9300 ? C13 C14 . 1.395(3) ? C13 C17 . 1.511(3) ? C14 C15 . 1.382(3) ? C14 H14A . .9300 ? C15 H15A . .9300 ? C16 H16A . .9600 ? C16 H16B . .9600 ? C16 H16C . .9600 ? _cod_database_code 2010681