Crystal structure of (μ2-1,1′-bis(diphenylphosphino)ferrocene-P,P′)-bis[(Z)-O-isopropyl N-(4-chlorophenyl)thiocarbamato-S]-di-gold(I) acetonitrile di-solvate, C54H50Au2Cl2FeN2O2P2S2⋅2(C2H3N)
Yeo, Chien Ing; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1343–1345; doi:10.1515/ncrs-2020-0308

data_8105461
_publ_section_title
;
 Crystal structure of
 (\m2-1,1&#x2032;-bis(diphenylphosphino)ferrocene-P,P&#x2032;)-bis[(Z)-O-isopropyl
 N-(4-chlorophenyl)thiocarbamato-S]-di-gold(I) acetonitrile di-solvate,
 C54H50Au2Cl2FeN2O2P2S2&#x22C5;2(C2H3N)
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1343
_journal_page_last               1345
_journal_paper_doi               10.1515/ncrs-2020-0308
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C54 H50 Au2 Cl2 Fe N2 O2 P2 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C58 H56 Au2 Cl2 Fe N4 O2 P2 S2'
_chemical_formula_weight         1487.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                65.764(3)
_cell_angle_beta                 78.311(2)
_cell_angle_gamma                80.090(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5422(3)
_cell_length_b                   13.2143(4)
_cell_length_c                   14.0226(4)
_cell_measurement_reflns_used    15366
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.3139
_cell_measurement_theta_min      2.9940
_cell_volume                     1406.39(8)
_computing_cell_refinement       'CrysAlis PRO [1]'
_computing_data_collection       'CrysAlis PRO [1]'
_computing_data_reduction        'CrysAlis PRO [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 [3]'
_computing_structure_solution    'SHELXL-97 [2]'
_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 Technologies SuperNova Dual diffractometer with 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  0.0587
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32730
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.000
_exptl_absorpt_coefficient_mu    5.729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.149
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0174P)^2^+0.3128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0477
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6051
_reflns_number_total             6449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0308_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105461
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.317
_shelx_estimated_absorpt_t_max   0.803