Crystal structure of (μ2-1,1′-bis(diphenylphosphino)ferrocene-κ2 P,P′)-bis[(Z)N-(3-fluorophenyl)-O-methylthiocarbamato-S]digold(I) chloroform solvate, C50H42Au2F2FeN2O2P2S2, CHCl3
Yeo, Chien Ing; Tan, Yee Seng; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 1551–1553; doi:10.1515/ncrs-2020-0386

data_8105518
_publ_section_title
;
 Crystal structure of (\m2-1,1&#x2032;-bis(diphenylphosphino)ferrocene-\k2
 P,P&#x2032;)-bis[(Z)N-(3-fluorophenyl)-O-methylthiocarbamato-S]digold(I)
 chloroform solvate, C50H42Au2F2FeN2O2P2S2, CHCl3
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1551
_journal_page_last               1553
_journal_paper_doi               10.1515/ncrs-2020-0386
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C50 H42 Au2 F2 Fe N2 O2 P2 S2, C H Cl3'
_chemical_formula_sum            'C51 H43 Au2 Cl3 F2 Fe N2 O2 P2 S2'
_chemical_formula_weight         1436.06
_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                110.3090(10)
_cell_angle_beta                 103.1320(10)
_cell_angle_gamma                105.6010(10)
_cell_formula_units_Z            1
_cell_length_a                   8.32760(10)
_cell_length_b                   13.11160(10)
_cell_length_c                   13.55470(10)
_cell_measurement_reflns_used    97618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4640
_cell_measurement_theta_min      3.6990
_cell_volume                     1249.87(3)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [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    'SHELXT 2014/5 [2]'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2558
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0089
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            123988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.269
_diffrn_reflns_theta_min         3.719
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.384
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.256
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_description       prism
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0195P)^2^+1.4990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0387
_refine_ls_wR_factor_ref         0.0387
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5144
_reflns_number_total             5168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0386_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1249.86(2)
_cod_database_code               8105518
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.171
_shelx_estimated_absorpt_t_max   0.560