#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300864.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_4300864 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _chemical_name_common 'Se-Se-N gallate' _chemical_formula_moiety 'C10 H6 Cl4 Ga N Se2' _chemical_formula_sum 'C10 H6 Cl4 Ga N Se2' _chemical_formula_weight 509.60 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 7.790(4) _cell_length_b 10.009(5) _cell_length_c 10.109(5) _cell_angle_alpha 100.530(7) _cell_angle_beta 104.778(8) _cell_angle_gamma 92.760(8) _cell_volume 745.5(7) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _exptl_crystal_density_diffrn 2.270 _diffrn_ambient_temperature 295(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 Ga1 Ga 0.12531(7) 0.20525(5) 0.40611(5) 0.04681(17) Uani 1 1 d . . . Se1 Se 0.55527(7) 0.33832(5) 0.28310(5) 0.05188(17) Uani 1 1 d . . . Se2 Se 0.57778(7) 0.11943(5) 0.17777(5) 0.05374(17) Uani 1 1 d . . . Cl2 Cl -0.10467(19) 0.18266(16) 0.48720(16) 0.0681(4) Uani 1 1 d . . . Cl1 Cl 0.35928(19) 0.13256(16) 0.52453(17) 0.0763(5) Uani 1 1 d . . . Cl4 Cl 0.0663(2) 0.09424(15) 0.19138(14) 0.0692(4) Uani 1 1 d . . . Cl3 Cl 0.1812(2) 0.42245(13) 0.41535(15) 0.0660(4) Uani 1 1 d . . . N1 N 0.4361(5) 0.1332(4) 0.0148(4) 0.0505(10) Uani 1 1 d . . . C4 C 0.1865(6) 0.3841(6) -0.1436(5) 0.0524(13) Uani 1 1 d . . . H4 H 0.1142 0.3924 -0.2298 0.063 Uiso 1 1 calc R . . C6 C 0.3336(6) 0.4907(5) 0.1028(5) 0.0428(11) Uani 1 1 d . . . C5 C 0.2231(6) 0.4986(5) -0.0297(5) 0.0478(12) Uani 1 1 d . . . C3 C 0.2534(6) 0.2651(5) -0.1297(5) 0.0510(12) Uani 1 1 d . . . H3 H 0.2259 0.1919 -0.2054 0.061 Uiso 1 1 calc R . . C2 C 0.3690(6) 0.2503(5) 0.0037(5) 0.0470(11) Uani 1 1 d . . . C1 C 0.4061(6) 0.3644(5) 0.1181(5) 0.0434(11) Uani 1 1 d . . . C7 C 0.3661(7) 0.6063(5) 0.2129(5) 0.0495(12) Uani 1 1 d . . . H7 H 0.4406 0.6028 0.3000 0.059 Uiso 1 1 calc R . . C8 C 0.2893(7) 0.7221(5) 0.1923(6) 0.0554(13) Uani 1 1 d . . . H8 H 0.3083 0.7965 0.2662 0.066 Uiso 1 1 calc R . . C10 C 0.1503(7) 0.6223(6) -0.0466(6) 0.0554(13) Uani 1 1 d . . . H10 H 0.0790 0.6298 -0.1335 0.066 Uiso 1 1 calc R . . C9 C 0.1822(7) 0.7306(6) 0.0613(6) 0.0578(14) Uani 1 1 d . . . H9 H 0.1322 0.8113 0.0480 0.069 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 Ga1 0.0461(3) 0.0446(3) 0.0475(3) 0.0046(2) 0.0116(2) 0.0068(2) Se1 0.0557(3) 0.0522(3) 0.0425(3) 0.0046(2) 0.0065(2) 0.0104(2) Se2 0.0538(3) 0.0514(3) 0.0533(3) 0.0080(2) 0.0101(2) 0.0118(2) Cl2 0.0595(8) 0.0777(10) 0.0761(9) 0.0217(8) 0.0296(7) 0.0094(7) Cl1 0.0587(9) 0.0767(10) 0.0817(10) 0.0154(8) -0.0034(7) 0.0158(8) Cl4 0.0826(10) 0.0638(9) 0.0516(8) -0.0052(6) 0.0106(7) 0.0182(7) Cl3 0.0803(10) 0.0455(7) 0.0731(9) 0.0039(6) 0.0287(8) 0.0016(7) N1 0.047(2) 0.055(3) 0.045(2) 0.0015(19) 0.0104(18) 0.009(2) C4 0.040(3) 0.069(4) 0.047(3) 0.008(3) 0.010(2) 0.012(3) C6 0.041(2) 0.047(3) 0.042(2) 0.006(2) 0.016(2) 0.004(2) C5 0.034(2) 0.059(3) 0.055(3) 0.018(2) 0.017(2) 0.006(2) C3 0.041(3) 0.061(3) 0.046(3) 0.001(2) 0.011(2) 0.005(2) C2 0.041(3) 0.057(3) 0.043(3) 0.005(2) 0.014(2) 0.003(2) C1 0.036(2) 0.052(3) 0.042(2) 0.006(2) 0.014(2) 0.004(2) C7 0.047(3) 0.052(3) 0.049(3) 0.009(2) 0.012(2) 0.004(2) C8 0.059(3) 0.042(3) 0.064(3) 0.002(2) 0.021(3) 0.005(2) C10 0.047(3) 0.066(4) 0.057(3) 0.019(3) 0.014(2) 0.017(3) C9 0.046(3) 0.061(3) 0.077(4) 0.026(3) 0.025(3) 0.016(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 Ga1 Cl1 2.1487(16) . no Ga1 Cl2 2.1703(17) . no Ga1 Cl4 2.1721(16) . no Ga1 Cl3 2.1767(18) . no Se1 C1 1.844(5) . no Se1 Se2 2.2900(12) . no Se2 N1 1.767(4) . no N1 C2 1.318(6) . no C4 C3 1.338(7) . no C4 C5 1.428(7) . no C4 H4 0.9300 . no C6 C5 1.413(6) . no C6 C7 1.414(6) . no C6 C1 1.427(7) . no C5 C10 1.407(7) . no C3 C2 1.456(7) . no C3 H3 0.9300 . no C2 C1 1.428(6) . no C7 C8 1.355(7) . no C7 H7 0.9300 . no C8 C9 1.394(7) . no C8 H8 0.9300 . no C10 C9 1.353(7) . no C10 H10 0.9300 . no C9 H9 0.9300 . no _cod_database_code 4300864