High-coordinate gold(i) complexes with dithiocarboxylate ligands.
Kaub, Christoph; Augenstein, Timo; Bauer, Thomas O.; Rothe, Elisa; Esmezjan, Lars; Schünemann, Volker; Roesky, Peter W.; Inorganic chemistry 53 (2014) 4491–4499; doi:10.1021/ic500151j

data_4338132
_publ_section_title
;
 High-coordinate gold(i) complexes with dithiocarboxylate ligands.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4491
_journal_page_last               4499
_journal_paper_doi               10.1021/ic500151j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C49.25 H44.5 Au2 Cl0.5 Fe2 P2 S4'
_chemical_formula_weight         1349.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.180(3)
_cell_length_b                   20.750(4)
_cell_length_c                   16.740(3)
_cell_measurement_reflns_used    24419
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.39
_cell_volume                     5073.6(18)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46244
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.529
_diffrn_reflns_theta_min         1.394
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    6.612
_exptl_absorpt_correction_T_max  0.6944
_exptl_absorpt_correction_T_min  0.1816
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       plate
_exptl_crystal_F_000             2610
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0707P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6235
_reflns_number_total             9445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic500151j_si_004.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4338131--4338134.cif.'
_cod_original_cell_volume        5073.6(19)
_cod_original_formula_sum        'C49.25 H44.50 Au2 Cl0.50 Fe2 P2 S4'
_cod_database_code               4338132
_shelxl_version_number           2013-2
_shelx_res_checksum              80974
_shelx_hkl_checksum              72500