Reactions of a gold(I) thiolate complex [Au(Tab)(2)](2)(PF(6))(2) (Tab = 4-(trimethylammonio)benzenethiolate) with diphosphine ligands.
Zheng, Ai-Xia; Ren, Zhi-Gang; Li, Ling-Ling; Shang, Hai; Li, Hong-Xi; Lang, Jian-Ping; Dalton transactions (Cambridge, England : 2003) 40 (2011) 589–596; doi:10.1039/c0dt00620c

data_7014368
_publ_section_title
;
 Reactions of a gold(I) thiolate complex [Au(Tab)(2)](2)(PF(6))(2) (Tab
 = 4-(trimethylammonio)benzenethiolate) with diphosphine ligands.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              589
_journal_page_last               596
_journal_paper_doi               10.1039/c0dt00620c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'(C45 H52 Au2 N2 P2 S2), 4(H2 O), 0.5(C H4 O), 2(Cl)'
_chemical_formula_sum            'C45.5 H62 Au2 Cl2 N2 O4.5 P2 S2'
_chemical_formula_weight         1299.86
_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                 104.251(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.706(3)
_cell_length_b                   29.885(8)
_cell_length_c                   21.926(6)
_cell_measurement_reflns_used    14352
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5087
_cell_measurement_theta_min      3.0140
_cell_volume                     5529(3)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.1119
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23216
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.570
_exptl_absorpt_correction_T_max  0.6642
_exptl_absorpt_correction_T_min  0.1349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.530
_refine_diff_density_min         -2.912
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         11978
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                7547
_reflns_number_total             11978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00620C.TXT
_cod_data_source_block           2^.^0.5MeOH^.^4H~2~O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C45.50 H62 Au2 Cl2 N2 O4.50 P2 S2'
_cod_database_code               7014368