#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/00/2200077.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_2200077 loop_ _publ_author_name 'Batten, Stuart R.' 'Harris, Alexander R.' _publ_section_title ; trans-Tetraaquabis(pyridine-3-carboxylate-\kN)nickel(II) ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m9 _journal_page_last m11 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Ni (C6 H4 N O2)2 (H2 O)4]' _chemical_formula_moiety 'C12 H16 N2 Ni O8' _chemical_formula_sum 'C12 H16 N2 Ni O8' _chemical_formula_weight 374.98 _chemical_name_common ; trans-Bis(pyridine-3-carboxylate)tetraaquonickel(II) ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.00 _cell_angle_beta 118.137(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 14.0549(7) _cell_length_b 6.8170(2) _cell_length_c 8.4359(4) _cell_measurement_temperature 123(2) _cell_volume 712.74(5) _diffrn_ambient_temperature 123(2) _exptl_crystal_density_diffrn 1.747 _[local]_cod_cif_authors_sg_H-M 'C 2/m' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200077 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 .0000 .0000 .5000 .01259(14) Uani d S 1 . . Ni O1 .05577(10) .2183(2) .39281(17) .0189(3) Uani d . 1 . . O H1A .096(2) .161(4) .341(3) .051(8) Uiso d . 1 . . H H1B .096(2) .297(4) .468(4) .045(8) Uiso d . 1 . . H N1 .14602(16) .0000 .7405(3) .0145(4) Uani d S 1 . . N C2 .1462(2) .0000 .8993(3) .0150(5) Uani d S 1 . . C H2A .0787 .0000 .8996 .018 Uiso calc SR 1 . . H C3 .2395(2) .0000 1.0634(3) .0146(5) Uani d S 1 . . C C4 .3381(2) .0000 1.0642(3) .0188(5) Uani d S 1 . . C H4A .4035 .0000 1.1742 .023 Uiso calc SR 1 . . H C5 .3393(2) .0000 .9000(3) .0206(6) Uani d S 1 . . C H5A .4058 .0000 .8963 .025 Uiso calc SR 1 . . H C6 .2428(2) .0000 .7429(3) .0176(5) Uani d S 1 . . C H6A .2445 .0000 .6316 .021 Uiso calc SR 1 . . H C7 .2301(2) .0000 1.2347(3) .0180(5) Uani d S 1 . . C O2 .13636(16) .0000 1.2175(2) .0263(4) Uani d S 1 . . O O3 .31551(15) .0000 1.3817(2) .0234(4) Uani d S 1 . . O 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 .0109(2) .0136(2) .0092(2) .000 .00141(18) .000 O1 .0185(7) .0198(7) .0153(7) -.0041(5) .0055(6) -.0011(5) N1 .0149(11) .0140(10) .0117(10) .000 .0038(8) .000 C2 .0142(12) .0139(12) .0145(12) .000 .0049(10) .000 C3 .0183(13) .0082(11) .0130(12) .000 .0039(10) .000 C4 .0145(13) .0176(12) .0163(12) .000 .0007(10) .000 C5 .0127(13) .0252(14) .0220(14) .000 .0067(11) .000 C6 .0165(13) .0194(12) .0159(12) .000 .0068(11) .000 C7 .0253(15) .0111(11) .0138(12) .000 .0060(11) .000 O2 .0265(11) .0341(11) .0203(10) .000 .0127(9) .000 O3 .0277(11) .0196(9) .0119(9) .000 .0003(8) .000 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 O1 6 2.0775(12) no Ni1 O1 2_556 2.0775(12) no Ni1 O1 5_556 2.0775(13) no Ni1 O1 . 2.0775(12) yes Ni1 N1 . 2.098(2) yes Ni1 N1 5_556 2.098(2) no O1 H1A . .95(3) no O1 H1B . .82(3) no N1 C2 . 1.339(3) no N1 C6 . 1.351(3) no C2 C3 . 1.387(3) no C3 C4 . 1.382(4) no C3 C7 . 1.512(3) no C4 C5 . 1.394(4) no C5 C6 . 1.378(4) no C7 O3 . 1.255(3) no C7 O2 . 1.256(3) no