Synthesis and Reactivity of Heteroleptic Complexes of Gold with 2-Thioxo-1,3-dithiole-4,5-dithiolate (dmit). X-ray Structure of [Au~2~(μ-dmit)(PPh~3~)~2~], NBu~4~[Au(dmit)(PPh~3~)] and PPN[Au(dmit)(C~6~F~5~)~2~]
Elena Cerrada; Peter G. Jones; Antonio Laguna; Mariano Laguna; Inorganic Chemistry 35 (1996) 2995–3000; doi:10.1021/ic950893+

data_4327711
_publ_contact_author
;
      For X-ray structures:
      Jones, Peter G.
      Institut f\"ur Analytische und Anorganische Chemie
      Technische Universit\"at Braunschweig
      Postfach 3329
      38023 Braunschweig
      Germany
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_publ_contact_author_email       p.jones@tu-bs.de
_publ_contact_author_fax         '049 531 391-5387'
_publ_contact_author_phone       '049 531 391-5382'
_publ_section_title
;
 Synthesis and Reactivity of Heteroleptic Complexes of Gold with
 2-Thioxo-1,3-dithiole-4,5-dithiolate (dmit). X-ray Structure of
 [Au~2~(\m-dmit)(PPh~3~)~2~], NBu~4~[Au(dmit)(PPh~3~)] and
 PPN[Au(dmit)(C~6~F~5~)~2~]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2995
_journal_page_last               3000
_journal_paper_doi               10.1021/ic950893+
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C37 H51 Au N P S5'
_chemical_formula_weight         898.02
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 115.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.134(4)
_cell_length_b                   30.080(5)
_cell_length_c                   17.048(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178.0(20)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     7913(3)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Siemens XDISK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-92
_computing_structure_refinement  SHELXL-92
_computing_structure_solution    SHELXS-92
_diffrn_ambient_temperature      178.0(20)
_diffrn_measurement_device       'Siemens R3'
_diffrn_measurement_method       Omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12656
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.049
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_obs   1.001
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         12216
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      0.996
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_obs          0.0411
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+34.6533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1028
_refine_ls_wR_factor_obs         0.0898
_reflns_number_observed          9567
_reflns_number_total             12218
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9508932B_2.cif
_cod_data_source_block           nieve
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+34.6533P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+34.6533P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7913.2(29)
_cod_database_code               4327711