μ-Sulfido-bis{[1,1'-bis(diphenylphosphanyl)ferrocene-κ^2^<i>P</i>,<i>P</i>']gold} methanol monosolvate
Itai, Takuma; Kojima, Tatsuhiro; Konno, Takumi; IUCrData 1 (2016) x152492–; doi:10.1107/S241431461502492X

data_1542456
_publ_section_title
;
 \m-Sulfido-bis{[1,1'-bis(diphenylphosphanyl)ferrocene-\k^2^<i>P</i>,<i>P</i>']gold}
 methanol monosolvate
;
_journal_coeditor_code           SJ4004
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152492
_journal_paper_doi               10.1107/S241431461502492X
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Au2 Fe (C17 H14 P)2 S], C H4 O'
_chemical_formula_moiety         '(C34 H28 Au2 Fe P2 S), (C H4 O)'
_chemical_formula_sum            'C35 H32 Au2 Fe O P2 S'
_chemical_formula_weight         1012.39
_chemical_name_common
;
{[1,1'-Bis(diphenylphosphino)ferrocene]digold}sulfide methanol monosolvate
;
_chemical_name_systematic
'\m-Sulfido-bis{[1,1'-bis(diphenylphosphanyl)ferrocene-\k<i>P</i>,<i>P</i>']gold} methanol monosolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 98.352(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7434(13)
_cell_length_b                   12.6277(13)
_cell_length_c                   18.7630(18)
_cell_measurement_reflns_used    8771
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.04
_cell_volume                     3221.7(5)
_computing_cell_refinement
;
PROCESS-AUTO (Rigaku, 2000)
;
_computing_data_collection
;
PROCESS-AUTO (Rigaku, 2000)
;
_computing_data_reduction
;
PROCESS-AUTO (Rigaku, 2000)
;
_computing_molecular_graphics
;
DIAMOND (Putz & Brandenburg, 2011)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26469
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.227
_exptl_absorpt_coefficient_mu    9.721
_exptl_absorpt_correction_T_max  0.9947
_exptl_absorpt_correction_T_min  0.5716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.546
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6105
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                5445
_reflns_number_total             6105
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4004sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542456.cif.'
_cod_database_code               1542456
_cod_database_fobs_code          1542456
_shelx_estimated_absorpt_t_min   0.159
_shelx_estimated_absorpt_t_max   0.909
_shelx_hkl_checksum              99831
_shelx_res_checksum              52865
_shelxl_version_number           2.014