#------------------------------------------------------------------------------ #$Date: 2014-07-23 10:49:31 +0100 (Wed, 23 Jul 2014) $ #$Revision: 120677 $ #$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300703.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_4300703 _journal_name_full 'Inorganic Chemistry' _journal_year 2006 _chemical_formula_moiety '2(C18 H26 N2 S2), 2(Cl4 Hg), Cl2 Hg' _chemical_formula_sum 'C36 H52 Cl10 Hg3 N4 S4' _chemical_formula_weight 1625.3 _symmetry_cell_setting 'monoclinic' _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_ _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 13.9906(19) _cell_length_b 16.2749(18) _cell_length_c 11.5464(12) _cell_angle_alpha 90.00 _cell_angle_beta 103.053(3) _cell_angle_gamma 90.00 _cell_volume 2561.1(5) _cell_formula_units_Z 2 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 2.108 _diffrn_ambient_temperature 193(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Hg1 Hg 0.188926(18) 0.033073(14) 0.32022(2) 0.03277(11) Uani 1 1 d . . . Hg2 Hg 0.0000 0.0000 0.5000 0.02925(12) Uani 1 2 d S . . Cl1 Cl 0.35397(17) 0.0129(2) 0.4241(2) 0.0816(8) Uani 1 1 d . . . Cl2 Cl 0.18687(14) 0.08467(9) 0.11265(14) 0.0418(4) Uani 1 1 d . . . Cl3 Cl 0.06552(12) -0.07956(9) 0.27966(14) 0.0356(4) Uani 1 1 d . . . Cl4 Cl 0.09724(12) 0.14734(9) 0.39861(13) 0.0343(3) Uani 1 1 d . . . Cl5 Cl -0.15366(12) 0.03243(9) 0.38830(14) 0.0345(4) Uani 1 1 d . . . S1 S 0.47517(13) 0.13679(11) 0.19414(17) 0.0450(4) Uani 1 1 d . . . S2 S 0.55318(14) 0.23328(10) 0.15189(15) 0.0449(4) Uani 1 1 d . . . N1 N 0.7244(4) -0.1665(3) 0.1973(4) 0.0290(11) Uani 1 1 d . . . N2 N 0.8785(4) 0.3231(3) 0.5719(4) 0.0286(11) Uani 1 1 d . . . C1 C 0.5521(5) 0.0485(4) 0.1884(6) 0.0347(15) Uani 1 1 d . . . C2 C 0.6015(5) 0.0355(4) 0.0993(6) 0.0379(16) Uani 1 1 d . . . H2 H 0.5974 0.0746 0.0374 0.045 Uiso 1 1 calc R . . C3 C 0.6578(5) -0.0362(3) 0.1011(5) 0.0307(14) Uani 1 1 d . . . H3 H 0.6926 -0.0464 0.0408 0.037 Uiso 1 1 calc R . . C4 C 0.6612(4) -0.0909(3) 0.1915(5) 0.0230(12) Uani 1 1 d . . . C5 C 0.6103(5) -0.0775(4) 0.2782(6) 0.0408(16) Uani 1 1 d . . . H5 H 0.6135 -0.1167 0.3400 0.049 Uiso 1 1 calc R . . C6 C 0.5548(6) -0.0079(5) 0.2759(7) 0.0462(18) Uani 1 1 d . . . H6 H 0.5184 0.0009 0.3350 0.055 Uiso 1 1 calc R . . C7 C 0.6768(7) -0.2221(4) 0.0997(7) 0.068(3) Uani 1 1 d U . . H7A H 0.7169 -0.2716 0.1011 0.102 Uiso 1 1 calc R . . H7B H 0.6706 -0.1940 0.0233 0.102 Uiso 1 1 calc R . . H7C H 0.6115 -0.2374 0.1101 0.102 Uiso 1 1 calc R . . C8 C 0.8258(5) -0.1434(4) 0.1873(6) 0.0417(17) Uani 1 1 d . . . H8A H 0.8659 -0.1932 0.1909 0.063 Uiso 1 1 calc R . . H8B H 0.8553 -0.1067 0.2529 0.063 Uiso 1 1 calc R . . H8C H 0.8226 -0.1153 0.1114 0.063 Uiso 1 1 calc R . . C9 C 0.7362(6) -0.2130(5) 0.3107(6) 0.053(2) Uani 1 1 d . . . H9A H 0.6723 -0.2340 0.3182 0.079 Uiso 1 1 calc R . . H9B H 0.7628 -0.1765 0.3777 0.079 Uiso 1 1 calc R . . H9C H 0.7814 -0.2590 0.3108 0.079 Uiso 1 1 calc R . . C10 C 0.6388(5) 0.2581(4) 0.2872(6) 0.0352(15) Uani 1 1 d . . . C11 C 0.6769(5) 0.2024(4) 0.3764(6) 0.0408(16) Uani 1 1 d . . . H11 H 0.6503 0.1485 0.3734 0.049 Uiso 1 1 calc R . . C12 C 0.7538(5) 0.2245(3) 0.4706(5) 0.0303(14) Uani 1 1 d . . . H12 H 0.7802 0.1858 0.5309 0.036 Uiso 1 1 calc R . . C13 C 0.7910(4) 0.3026(3) 0.4755(5) 0.0242(12) Uani 1 1 d . . . C14 C 0.7508(5) 0.3603(4) 0.3894(5) 0.0352(15) Uani 1 1 d . . . H14 H 0.7758 0.4148 0.3943 0.042 Uiso 1 1 calc R . . C15 C 0.6744(5) 0.3380(4) 0.2971(6) 0.0400(16) Uani 1 1 d . . . H15 H 0.6457 0.3778 0.2394 0.048 Uiso 1 1 calc R . . C16 C 0.9654(5) 0.2752(4) 0.5512(6) 0.0414(16) Uani 1 1 d . . . H16A H 0.9513 0.2163 0.5522 0.062 Uiso 1 1 calc R . . H16B H 1.0232 0.2880 0.6142 0.062 Uiso 1 1 calc R . . H16C H 0.9781 0.2903 0.4739 0.062 Uiso 1 1 calc R . . C17 C 0.8597(6) 0.3017(4) 0.6927(5) 0.0433(17) Uani 1 1 d . . . H17A H 0.7981 0.3271 0.7011 0.065 Uiso 1 1 calc R . . H17B H 0.9138 0.3223 0.7552 0.065 Uiso 1 1 calc R . . H17C H 0.8550 0.2419 0.6997 0.065 Uiso 1 1 calc R . . C18 C 0.9053(5) 0.4134(3) 0.5756(6) 0.0388(16) Uani 1 1 d . . . H18A H 0.9231 0.4288 0.5011 0.058 Uiso 1 1 calc R . . H18B H 0.9611 0.4235 0.6424 0.058 Uiso 1 1 calc R . . H18C H 0.8491 0.4463 0.5856 0.058 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Hg1 0.02961(17) 0.03318(16) 0.03761(17) -0.00145(9) 0.01198(12) -0.00293(10) Hg2 0.0247(2) 0.0318(2) 0.0311(2) 0.00298(13) 0.00593(15) 0.00115(14) Cl1 0.0264(12) 0.165(3) 0.0518(13) -0.0249(14) 0.0045(10) 0.0087(13) Cl2 0.0632(12) 0.0311(8) 0.0385(8) 0.0012(6) 0.0272(8) -0.0022(8) Cl3 0.0327(9) 0.0291(7) 0.0468(8) -0.0005(6) 0.0129(7) -0.0060(6) Cl4 0.0345(9) 0.0274(7) 0.0443(8) -0.0025(6) 0.0160(7) -0.0023(6) Cl5 0.0257(9) 0.0395(8) 0.0370(8) 0.0061(6) 0.0043(7) 0.0053(6) S1 0.0261(9) 0.0411(9) 0.0654(11) -0.0113(8) 0.0051(8) 0.0053(7) S2 0.0428(11) 0.0374(9) 0.0473(10) -0.0014(7) -0.0047(8) 0.0065(8) N1 0.037(3) 0.021(2) 0.025(2) -0.0024(19) -0.003(2) 0.004(2) N2 0.025(3) 0.024(2) 0.034(3) -0.005(2) 0.000(2) -0.004(2) C1 0.021(3) 0.036(3) 0.044(4) -0.014(3) 0.001(3) 0.002(3) C2 0.038(4) 0.032(3) 0.039(4) 0.011(3) -0.003(3) 0.002(3) C3 0.027(4) 0.033(3) 0.032(3) 0.002(2) 0.007(3) 0.001(3) C4 0.022(3) 0.021(3) 0.024(3) -0.003(2) 0.000(2) 0.002(2) C5 0.044(4) 0.042(4) 0.042(4) 0.002(3) 0.021(3) 0.003(3) C6 0.041(5) 0.054(4) 0.050(4) -0.006(3) 0.023(4) 0.006(4) C7 0.069(5) 0.041(4) 0.074(5) -0.031(4) -0.027(4) 0.021(4) C8 0.029(4) 0.047(4) 0.049(4) -0.001(3) 0.011(3) 0.012(3) C9 0.050(5) 0.049(4) 0.057(4) 0.026(4) 0.006(4) 0.001(4) C10 0.031(4) 0.028(3) 0.043(3) -0.004(3) 0.002(3) 0.006(3) C11 0.039(4) 0.025(3) 0.057(4) -0.003(3) 0.006(3) -0.002(3) C12 0.035(4) 0.019(3) 0.036(3) 0.000(2) 0.006(3) -0.001(3) C13 0.022(3) 0.023(3) 0.028(3) -0.004(2) 0.006(2) 0.000(2) C14 0.034(4) 0.024(3) 0.046(4) 0.002(3) 0.006(3) 0.000(3) C15 0.039(4) 0.027(3) 0.048(4) 0.005(3) -0.003(3) -0.001(3) C16 0.026(4) 0.039(4) 0.057(4) -0.006(3) 0.004(3) 0.008(3) C17 0.057(5) 0.041(4) 0.033(3) -0.003(3) 0.010(3) -0.007(3) C18 0.031(4) 0.018(3) 0.062(4) -0.003(3) 0.000(3) -0.005(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Hg1 Cl1 2.372(2) . ? Hg1 Cl3 2.4891(15) . ? Hg1 Cl2 2.5335(15) . ? Hg1 Cl4 2.5393(15) . ? Hg2 Cl5 2.3046(16) 3_556 ? Hg2 Cl5 2.3046(16) . ? S1 C1 1.806(6) . ? S1 S2 2.034(3) . ? S2 C10 1.787(6) . ? N1 C7 1.481(8) . ? N1 C9 1.489(7) . ? N1 C8 1.498(8) . ? N1 C4 1.507(7) . ? N2 C13 1.495(7) . ? N2 C16 1.507(8) . ? N2 C18 1.515(7) . ? N2 C17 1.517(8) . ? C1 C6 1.358(10) . ? C1 C2 1.379(10) . ? C2 C3 1.406(9) . ? C2 H2 0.9500 . ? C3 C4 1.364(8) . ? C3 H3 0.9500 . ? C4 C5 1.370(8) . ? C5 C6 1.372(10) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.386(9) . ? C10 C15 1.388(9) . ? C11 C12 1.392(9) . ? C11 H11 0.9500 . ? C12 C13 1.370(8) . ? C12 H12 0.9500 . ? C13 C14 1.390(8) . ? C14 C15 1.377(9) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? _cod_database_code 4300703 _journal_paper_doi 10.1021/ic051875n