#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2008080.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_2008080 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 22 _journal_page_last 24 _publ_section_title ; Bis(3,5-dimethylpyrazole-N^2^)bis(thiocyanato-N)cobalt(II) monohydrate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Xiao-Feng Chen' 'Shu-Hua Liu' 'Xiao-Zeng You' 'Hoong-Kun Fun' 'Kandasamy Chinnakali' 'Ibrahim Abdul Razak' _chemical_formula_sum 'C12 H18 Co N6 O S2' _chemical_formula_weight 385.37 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.0204(3) _cell_length_b 27.1881(11) _cell_length_c 8.9420(4) _cell_angle_alpha 90.00 _cell_angle_beta 106.3320(10) _cell_angle_gamma 90.00 _cell_volume 1871.21(13) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.368 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.059 _refine_ls_wR_factor_obs 0.132 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Co 0.07968(6) 0.12863(2) 0.35489(5) 0.0440(2) Uani d . 1 . Co S1 -0.1226(2) 0.25800(4) 0.6049(2) 0.0749(4) Uani d . 1 . S S2 -0.3594(2) 0.08590(5) -0.09823(14) 0.0778(4) Uani d . 1 . S O1W -0.0419(5) 0.1528(2) 0.8225(4) 0.0644(8) Uani d . 1 . O N1 0.2726(4) 0.14895(11) 0.2670(3) 0.0460(6) Uani d . 1 . N N2 0.2400(4) 0.16594(12) 0.1184(3) 0.0483(7) Uani d . 1 . N N3 0.1492(4) 0.07639(11) 0.5198(3) 0.0455(6) Uani d . 1 . N N4 0.1346(4) 0.08304(12) 0.6662(3) 0.0473(7) Uani d . 1 . N N5 0.0079(5) 0.18141(13) 0.4684(4) 0.0619(9) Uani d . 1 . N N6 -0.1031(4) 0.10562(13) 0.1764(4) 0.0573(8) Uani d . 1 . N C1 0.3815(5) 0.18490(15) 0.0902(5) 0.0526(8) Uani d . 1 . C C2 0.5128(5) 0.1795(2) 0.2251(5) 0.0673(12) Uani d . 1 . C C3 0.4412(5) 0.1573(2) 0.3320(4) 0.0569(9) Uani d . 1 . C C4 0.5262(7) 0.1441(3) 0.4986(6) 0.100(2) Uani d . 1 . C H4A 0.4424(7) 0.1291(3) 0.5425(6) 0.150 Uiso calc R 1 . H H4B 0.5712(7) 0.1733(3) 0.5563(6) 0.150 Uiso calc R 1 . H H4C 0.6196(7) 0.1215(3) 0.5039(6) 0.150 Uiso calc R 1 . H C5 0.3755(7) 0.2061(2) -0.0663(6) 0.0825(15) Uani d . 1 . C H5A 0.2594(7) 0.2037(2) -0.1341(6) 0.124 Uiso calc R 1 . H H5B 0.4534(7) 0.1882(2) -0.1103(6) 0.124 Uiso calc R 1 . H H5C 0.4098(7) 0.2400(2) -0.0544(6) 0.124 Uiso calc R 1 . H C6 0.1927(5) 0.04413(14) 0.7574(4) 0.0515(8) Uani d . 1 . C C7 0.2473(5) 0.0107(2) 0.6672(5) 0.0556(9) Uani d . 1 . C C8 0.2180(4) 0.03170(14) 0.5203(4) 0.0481(8) Uani d . 1 . C C9 0.2524(7) 0.0117(2) 0.3753(5) 0.0730(12) Uani d . 1 . C H9A 0.2174(7) 0.0355(2) 0.2929(5) 0.109 Uiso calc R 1 . H H9B 0.1877(7) -0.0181(2) 0.3450(5) 0.109 Uiso calc R 1 . H H9C 0.3742(7) 0.0050(2) 0.3952(5) 0.109 Uiso calc R 1 . H C10 0.1916(7) 0.0428(2) 0.9242(5) 0.0756(13) Uani d . 1 . C H10A 0.1435(7) 0.0729(2) 0.9498(5) 0.113 Uiso calc R 1 . H H10C 0.3083(7) 0.0391(2) 0.9897(5) 0.113 Uiso calc R 1 . H H10D 0.1223(7) 0.0156(2) 0.9402(5) 0.113 Uiso calc R 1 . H C11 -0.0461(5) 0.21398(14) 0.5230(4) 0.0490(8) Uani d . 1 . C C12 -0.2113(5) 0.09749(14) 0.0629(4) 0.0496(8) Uani d . 1 . C H2 0.621(7) 0.1900(18) 0.242(6) 0.080(15) Uiso d . 1 . H H7 0.291(6) -0.0207(17) 0.692(5) 0.070(13) Uiso d . 1 . H H1N2 0.137(6) 0.1632(16) 0.055(5) 0.063(12) Uiso d . 1 . H H1N4 0.097(5) 0.1061(15) 0.692(5) 0.049(12) Uiso d . 1 . H H1O1 -0.064(7) 0.179(2) 0.790(7) 0.08(2) Uiso d . 1 . H H2O1 -0.127(10) 0.136(3) 0.838(9) 0.13(3) Uiso d . 1 . H 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 0.0429(3) 0.0579(3) 0.0321(2) -0.0014(2) 0.0121(2) 0.0018(2) S1 0.0794(8) 0.0646(7) 0.0914(9) -0.0018(6) 0.0416(7) -0.0176(6) S2 0.0679(7) 0.0951(9) 0.0546(6) -0.0080(6) -0.0090(5) -0.0065(6) O1W 0.067(2) 0.079(2) 0.048(2) 0.009(2) 0.0194(14) 0.0106(15) N1 0.0404(14) 0.061(2) 0.0359(14) -0.0024(12) 0.0096(11) 0.0046(12) N2 0.0387(15) 0.067(2) 0.0383(15) -0.0003(13) 0.0094(12) 0.0087(13) N3 0.048(2) 0.053(2) 0.0363(14) -0.0010(12) 0.0131(12) 0.0003(12) N4 0.056(2) 0.052(2) 0.0358(14) 0.0027(14) 0.0166(13) 0.0019(12) N5 0.081(2) 0.064(2) 0.047(2) 0.010(2) 0.027(2) 0.0039(15) N6 0.052(2) 0.070(2) 0.047(2) -0.007(2) 0.0088(14) 0.0061(15) C1 0.046(2) 0.064(2) 0.052(2) -0.003(2) 0.021(2) 0.006(2) C2 0.040(2) 0.097(3) 0.063(3) -0.013(2) 0.010(2) 0.014(2) C3 0.046(2) 0.075(3) 0.045(2) -0.010(2) 0.005(2) 0.005(2) C4 0.068(3) 0.156(6) 0.057(3) -0.035(3) -0.014(2) 0.030(3) C5 0.077(3) 0.115(4) 0.061(3) -0.009(3) 0.029(2) 0.028(3) C6 0.054(2) 0.055(2) 0.046(2) -0.002(2) 0.015(2) 0.008(2) C7 0.058(2) 0.052(2) 0.055(2) 0.005(2) 0.014(2) 0.008(2) C8 0.040(2) 0.056(2) 0.047(2) -0.0030(14) 0.0102(14) -0.0052(15) C9 0.078(3) 0.083(3) 0.060(3) 0.010(2) 0.021(2) -0.015(2) C10 0.103(4) 0.081(3) 0.048(2) 0.010(3) 0.030(2) 0.019(2) C11 0.048(2) 0.057(2) 0.043(2) -0.003(2) 0.0151(15) 0.004(2) C12 0.051(2) 0.056(2) 0.041(2) -0.002(2) 0.012(2) 0.0065(15) 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 N5 . 1.936(3) yes Co N6 . 1.942(3) yes Co N1 . 2.000(3) yes Co N3 . 2.010(3) yes S1 C11 . 1.612(4) yes S2 C12 . 1.620(4) yes N1 C3 . 1.333(5) yes N1 N2 . 1.361(4) yes N2 C1 . 1.333(4) yes N3 C8 . 1.334(5) yes N3 N4 . 1.359(4) yes N4 C6 . 1.337(5) yes N5 C11 . 1.153(5) yes N6 C12 . 1.156(5) yes C1 C2 . 1.368(6) ? C1 C5 . 1.502(5) ? C2 C3 . 1.385(6) ? C3 C4 . 1.497(6) ? C6 C7 . 1.367(6) ? C6 C10 . 1.495(5) ? C7 C8 . 1.390(5) ? C8 C9 . 1.501(5) ? _cod_database_code 2008080