Heterovalent AuIII-MI (M = Cu, Ag, Au) Complexes Derived from Incorporation of [Au(tdt)2]- (tdt = Toluene-3,4-dithiolate) with [M2(dppm)2]2+ (dppm = Bis(diphenylphosphino)methane)
Yan-Dan Chen; Li-Yi Zhang; Yong-Hai Qin; Zhong-Ning Chen; Inorganic Chemistry 44 (2005) 6456–6462; doi:10.1021/ic050542n

data_4309507
_publ_section_title
;
Heterovalent AuIII-MI (M = Cu, Ag, Au) Complexes Derived from
Incorporation of [Au(tdt)2]- (tdt = Toluene-3,4-dithiolate) with
[M2(dppm)2]2+ (dppm = Bis(diphenylphosphino)methane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6456
_journal_page_last               6462
_journal_paper_doi               10.1021/ic050542n
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum
'C110 H101 Au Cl0.5 Cu8 F3 N0 O4.5 P6 S10 Sb0.5'
_chemical_formula_weight         2842.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4017(3)
_cell_length_b                   33.8460(5)
_cell_length_c                   45.2340(5)
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      .90
_cell_volume                     25110.8(7)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'phi and 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  0.1708
_diffrn_reflns_av_sigmaI/netI    0.1313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            63434
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .2110
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             11352
_exptl_crystal_size_max          .64
_exptl_crystal_size_mid          .60
_exptl_crystal_size_min          .06
_refine_diff_density_max         1.637
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.327
_refine_ls_extinction_coef       0.00090(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         16440
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.2300
_refine_ls_R_factor_gt           0.1219
_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^)+(0.1252P)^2^+535.4888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2844
_refine_ls_wR_factor_ref         0.3796
_reflns_number_gt                8472
_reflns_number_total             16440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050542nsi20050602_072423_1.cif
_cod_data_source_block           Compoumd_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum
'C110 H101 Au Cl0.50 Cu8 F3 N0 O4.50 P6 S10 Sb0.50'
_cod_database_code               4309507