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_4327712
_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
;
_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            'C51 H30 Au F10 N P2 S5'
_chemical_formula_weight         1265.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 110.71(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.911(3)
_cell_length_b                   34.194(7)
_cell_length_c                   11.657(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    178.0(20)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     4814(2)
_computing_cell_refinement       'Siemens P3'
_computing_data_collection       'Siemens P3'
_computing_data_reduction        'Soemens 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9221
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.03
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.417
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.009
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8502
_refine_ls_number_restraints     541
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      0.977
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_obs          0.0338
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+6.1217P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0870
_refine_ls_wR_factor_obs         0.0723
_reflns_number_observed          6303
_reflns_number_total             8507
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9508932B_3.cif
_cod_data_source_block           nacer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+6.1217P] 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^)+(0.0373P)^2^+6.1217P] 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        4813.8(19)
_cod_database_code               4327712