Syntheses and Structures of Dinuclear Gold(I) Dithiophosphonate Complexes and the Reaction of the Dithiophosphonate Complexes with Phosphines: Diverse Coordination Types
Angelo Maspero; Ibrahim Kani; Ahmed A. Mohamed; Mohammad A. Omary; Richard J. Staples; John P. Fackler; Inorganic Chemistry 42 (2003) 5311–5319; doi:10.1021/ic034114y

data_4314029
_publ_contact_author_address
; Department of Chemistry
    Texas A&M University
College Station, TX 77843
;
_publ_contact_author_email       fackler@mail.chem.tamu.edu
_publ_contact_author_name        'John P. Fackler'
_publ_section_title
;
 Syntheses and Structures of Dinuclear Gold(I) Dithiophosphonate Complexes
 and the Reaction of the Dithiophosphonate Complexes with Phosphines:
 Diverse Coordination Types
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5311
_journal_page_last               5319
_journal_paper_doi               10.1021/ic034114y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C24 H32 Au2 O4 P2 S4'
_chemical_formula_weight         968.61
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.889(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5087(3)
_cell_length_b                   9.7968(3)
_cell_length_c                   18.2039(6)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      4.76
_cell_volume                     1494.90(9)
_computing_cell_refinement       'SMART (Bruker, V4.050, 1995)'
_computing_data_collection       'ASTRO (Bruker, V4.050, 1995)'
_computing_data_reduction        'SAINT (Bruker, V5.A06, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998, ver 5.10)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_method       '\w, 0.3 deg'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9095
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.218
_exptl_absorpt_correction_T_max  0.942282
_exptl_absorpt_correction_T_min  0.587649
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+2.0626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                2635
_reflns_number_total             3162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034114ysi20030604_012934_1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314029