Crystal structure of [μ2-1,1'-bis-(di-phenyl-phos-phanyl)ferrocene-κ(2) P:P']bis-[(pyrrolidine-1-carbo-dithioato-κS)gold(I)].
Tan, Yee Seng; Tiekink, Edward R. T.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) 1143–1146; doi:10.1107/S2056989015016382

data_2311304
_publ_section_title
;
 Crystal structure of [\m2-1,1'-bis-(di-phenyl-phos-phanyl)ferrocene-\k(2)
 P:P']bis-[(pyrrolidine-1-carbo-dithioato-\kS)gold(I)].
;
_journal_coeditor_code           VN2097
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1143
_journal_page_last               1146
_journal_paper_doi               10.1107/S2056989015016382
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Au2 Fe (C5 H8 N S2)2  (C34 H28 P2)]'
_chemical_formula_moiety         'C44 H44 Au2 Fe N2 P2 S4'
_chemical_formula_sum            'C44 H44 Au2 Fe N2 P2 S4'
_chemical_formula_weight         1240.77
_chemical_name_systematic
'[\m~2~-1,1'-Bis(diphenylphosphanyl)ferrocene-\k^2^<i>P</i>:<i>P</i>']bis[(pyrrolidine-1-carbodithioato-\k<i>S</i>)gold(I)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.977(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9635(4)
_cell_length_b                   14.9720(5)
_cell_length_c                   13.0087(4)
_cell_measurement_reflns_used    10685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1770
_cell_measurement_theta_min      3.4580
_cell_volume                     2080.78(12)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24384
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_min         3.073
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            dark-yellow
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.002
_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^+0.4001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0489
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                4363
_reflns_number_total             4777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vn2097sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311304
_shelx_estimated_absorpt_t_min   0.308
_shelx_estimated_absorpt_t_max   0.308
_shelx_hkl_checksum              27060
_shelx_res_checksum              35929