Gold Complexes with Potentially Tri- and Tetradentate Phosphinothiolate Ligands
Kirstin Ortner; Louise Hilditch; Yifan Zheng; Jonathan R. Dilworth; Ulrich Abram; Inorganic Chemistry 39 (2000) 2801–2806; doi:10.1021/ic000015y

data_4321057
_publ_contact_author
;
      Ulrich Abram
      Institut f\"ur Analytische  Chemie
      Technische Universit\"at Dresden        
      D-0162 Dresden         
      Bundesrepublik Deutschland
;
_publ_contact_author_email       ulrich.abram@fz-rossendorf.de
_publ_contact_author_fax         '049 351 463 7188'
_publ_contact_author_phone       '049 351 463 2508 '
_publ_section_title
;
 Gold Complexes with Potentially Tri- and Tetradentate Phosphinothiolate
 Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2801
_journal_page_last               2806
_journal_paper_doi               10.1021/ic000015y
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C36 H29 Au P2 S2'
_chemical_formula_weight         784.62
_chemical_name_systematic
{Di(1-mercaptophenyl)phenylphosphine-S,P}{triphenylphosphine)gold(I)
_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                 102.588(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8330(10)
_cell_length_b                   18.1580(10)
_cell_length_c                   14.9090(10)
_cell_measurement_temperature    150(2)
_cell_volume                     3126.4(4)
_computing_cell_refinement
'DIP2000 software DENZO (Otwinowski & Minor, 1996)'
_computing_data_collection       'DIP2000 software Xpress(MAC Science,1989)'
_computing_data_reduction
'DIP2000 software DENZO (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'Enraf-nonius DIP2000'
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11383
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    4.966
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         3.339
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+27.7038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                5311
_reflns_number_total             6010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000015y_3.cif
_cod_data_source_block           yz7lh
_cod_database_code               4321057