#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012617.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2012617 loop_ _publ_author_name 'Piro, Oscar E.' 'Castellano, Eduardo E.' 'Piatti, Roberto C. V.' 'Bolz\'an, Agust\'in E.' 'Arvia, Alejandro J.' _publ_section_title ; Two thiourea-containing gold(I) complexes ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m252 _journal_page_last m255 _journal_volume 58 _journal_year 2002 _chemical_formula_iupac '[Au (C H4 N2 S)2] Cl' _chemical_formula_moiety 'C2 H8 Au Cl N4 S2' _chemical_formula_sum 'C2 H8 Au Cl N4 S2' _chemical_formula_weight 384.66 _chemical_name_systematic ; Bis(thiourea-\kS)gold(I) chloride ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method 'WinGX-Routine XCAD4' _cell_angle_alpha 90 _cell_angle_beta 104.261(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.3991(10) _cell_length_b 15.510(3) _cell_length_c 7.1584(10) _cell_measurement_reflns_used 23 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20.7 _cell_measurement_theta_min 8.42 _cell_volume 903.8(2) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_molecular_graphics 'ORTEP (Johnson, 1965)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.964 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Enraf-Nonius FR590 with sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_av_sigmaI/netI 0.031 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1456 _diffrn_reflns_theta_full 29.97 _diffrn_reflns_theta_max 29.97 _diffrn_reflns_theta_min 2.63 _diffrn_standards_decay_% 2 _diffrn_standards_interval_time 30 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 16.972 _exptl_absorpt_correction_T_max 0.999 _exptl_absorpt_correction_T_min 0.703 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.827 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'cut fragment' _exptl_crystal_F_000 704 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _refine_diff_density_max 1.19 _refine_diff_density_min -1.28 _refine_ls_extinction_coef 0.0086(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 49 _refine_ls_number_reflns 1313 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.064 _refine_ls_R_factor_gt 0.031 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.05P)^2^+2.2P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.089 _refine_ls_wR_factor_ref 0.102 _reflns_number_gt 837 _reflns_number_total 1313 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bm1485.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M C2/c _cod_database_code 2012617 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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_type_symbol Au 0.0000 0.0000 0.0000 0.0543(2) Uani d S 1 Au Cl 0.0000 0.37248(16) 0.2500 0.0735(9) Uani d S 1 Cl S 0.1061(3) 0.13572(11) 0.0170(3) 0.0638(6) Uani d . 1 S N1 0.3262(7) 0.0707(4) 0.3182(11) 0.0609(16) Uani d . 1 N H1A 0.4006 0.0756 0.4243 0.073 Uiso calc R 1 H H1B 0.3001 0.0206 0.2687 0.073 Uiso calc R 1 H N2 0.2936(8) 0.2144(4) 0.3085(10) 0.0631(17) Uani d . 1 N H2A 0.3682 0.2185 0.4147 0.076 Uiso calc R 1 H H2B 0.2463 0.2601 0.2532 0.076 Uiso calc R 1 H C 0.2527(8) 0.1395(4) 0.2319(10) 0.0448(13) Uani d . 1 C 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 Au 0.0697(3) 0.0387(2) 0.0549(3) 0.00474(17) 0.01620(18) -0.00512(16) Cl 0.0636(17) 0.0399(12) 0.100(2) 0.000 -0.0126(15) 0.000 S 0.0960(16) 0.0407(9) 0.0518(9) -0.0002(9) 0.0131(9) 0.0061(8) N1 0.054(3) 0.047(3) 0.080(5) 0.015(3) 0.013(3) 0.009(3) N2 0.062(4) 0.040(3) 0.079(4) -0.002(3) 0.002(3) 0.008(3) C 0.042(3) 0.038(3) 0.059(4) 0.001(2) 0.021(3) 0.007(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle S Au S 5 180 C S Au . 105.3(2) C N1 H1A . 120 C N1 H1B . 120 H1A N1 H1B . 120 C N2 H2A . 120 C N2 H2B . 120 H2A N2 H2B . 120 N2 C N1 . 119.1(7) N2 C S . 117.9(5) N1 C S . 123.0(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Au S 2.278(2) S C 1.718(7) N1 C 1.309(8) N1 H1A 0.8600 N1 H1B 0.8600 N2 C 1.294(8) N2 H2A 0.8600 N2 H2B 0.8600 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1A Cl 7_556 0.86 2.41 3.200(7) 152 N1 H1B Cl 3_545 0.86 2.87 3.489(6) 131 N2 H2A Cl 7_556 0.86 2.77 3.480(7) 141 N2 H2A S 8_556 0.86 2.99 3.548(6) 125 N2 H2B Cl . 0.86 2.70 3.429(7) 143 N2 H2B S 7 0.86 3.01 3.536(6) 121 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion N1 C S Au 23.9(6) N2 C S Au -157.6(5)