#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060115.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_4060115 _journal_name_full 'Organometallics' _journal_year 2005 _chemical_formula_sum 'C5 H8 Au Cl N2' _chemical_formula_weight 328.55 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'Pbca' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 14.8881(13) _cell_length_b 6.9587(6) _cell_length_c 15.4139(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1596.9(2) _cell_formula_units_Z 8 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description PLATE _exptl_crystal_colour COLORLESS _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.733 _exptl_crystal_density_method ? _exptl_crystal_F_000 1184 _exptl_absorpt_coefficient_mu 18.676 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1198 _exptl_absorpt_correction_T_max 0.5062 _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4088 _diffrn_reflns_av_R_equivalents 0.0567 _diffrn_reflns_av_sigmaI/netI 0.0345 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.74 _diffrn_reflns_theta_max 25.06 _reflns_number_total 1254 _reflns_number_observed 1145 _reflns_observed_criterion >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+4.6742P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1254 _refine_ls_number_parameters 114 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0393 _refine_ls_R_factor_obs 0.0361 _refine_ls_wR_factor_all 0.1046 _refine_ls_wR_factor_obs 0.1018 _refine_ls_goodness_of_fit_all 1.216 _refine_ls_goodness_of_fit_obs 1.243 _refine_ls_restrained_S_all 1.216 _refine_ls_restrained_S_obs 1.243 _refine_ls_shift/esd_max 0.135 _refine_ls_shift/esd_mean 0.016 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au1 Au 0.22799(2) 0.14993(6) 0.36646(3) 0.0588(2) Uani 1 d . . Cl1 Cl 0.1137(2) 0.1608(4) 0.4656(2) 0.0781(8) Uani 1 d . . N1 N 0.3191(6) 0.1340(10) 0.1933(6) 0.058(2) Uani 1 d . . N2 N 0.4151(5) 0.1504(10) 0.2971(6) 0.058(2) Uani 1 d . . C1 C 0.3264(6) 0.1465(11) 0.2802(8) 0.060(3) Uani 1 d . . C2 C 0.4021(10) 0.1351(15) 0.1561(9) 0.072(3) Uani 1 d . . C3 C 0.4640(8) 0.1498(15) 0.2199(9) 0.069(3) Uani 1 d . . C4 C 0.2313(9) 0.1254(20) 0.1461(13) 0.084(5) Uani 1 d . . C5 C 0.4543(9) 0.1584(27) 0.3805(11) 0.081(4) Uani 1 d . . H2 H 0.4100(81) 0.1342(131) 0.0869(90) 0.071(34) Uiso 1 d . . H5A H 0.4291(119) 0.0638(263) 0.4438(118) 0.153(64) Uiso 1 d . . H5B H 0.5222(175) 0.1470(236) 0.3899(128) 0.156(82) Uiso 1 d . . H3 H 0.5430(97) 0.1837(171) 0.2195(97) 0.112(48) Uiso 1 d . . H5C H 0.4418(115) 0.2246(288) 0.4124(128) 0.121(73) Uiso 1 d . . H4A H 0.2478(99) 0.1402(176) 0.0755(132) 0.096(49) Uiso 1 d . . H4C H 0.1867(104) 0.2197(259) 0.1606(101) 0.117(50) Uiso 1 d . . H4B H 0.2151(112) -0.0614(326) 0.1282(93) 0.129(59) Uiso 1 d . . 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 Au1 0.0488(3) 0.0683(3) 0.0593(4) 0.0039(2) 0.00093(14) -0.00277(13) Cl1 0.0571(13) 0.111(2) 0.066(2) 0.0047(15) 0.0061(12) -0.0054(12) N1 0.068(5) 0.056(4) 0.050(7) -0.005(3) -0.001(4) 0.000(3) N2 0.054(4) 0.070(5) 0.052(6) -0.011(4) -0.002(4) -0.005(3) C1 0.052(5) 0.040(4) 0.087(10) -0.005(4) -0.005(5) 0.003(3) C2 0.098(9) 0.071(6) 0.046(9) -0.004(5) 0.026(7) 0.008(5) C3 0.063(6) 0.084(7) 0.060(9) -0.005(5) 0.010(5) -0.001(5) C4 0.080(9) 0.067(7) 0.104(16) 0.000(7) -0.020(7) 0.012(6) C5 0.049(6) 0.121(12) 0.073(11) -0.010(8) 0.002(5) -0.002(6)