Structural effects of trifluoromethylation and fluorination in gold(I) BIPHEP fluorothiolates
Moreno-Alcántar, Luis Guillermo; Guevara-Vela, José Manuel; Delgadillo-Ruíz, Rafael; Rocha-Rinza, Tomás; Martín Pendás, Angel; Flores-Alamo, Marcos; Torrens, Hugo; New J. Chem. 41 (2017) 10537–10541; doi:10.1039/C7NJ02202F

data_7056583
_publ_section_title
;
 Structural effects of trifluoromethylation and fluorination in gold(I)
 BIPHEP fluorothiolates
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              10537
_journal_page_last               10541
_journal_paper_doi               10.1039/C7NJ02202F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C50 H28 Au2 F14 P2 S2'
_chemical_formula_sum            'C50 H28 Au2 F14 P2 S2'
_chemical_formula_weight         1414.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-06-25T14:07:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-04-25 deposited with the CCDC.
2017-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                83.608(4)
_cell_angle_beta                 77.608(4)
_cell_angle_gamma                72.188(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7502(4)
_cell_length_b                   13.3823(6)
_cell_length_c                   17.1566(9)
_cell_measurement_reflns_used    10437
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.4976
_cell_measurement_theta_min      3.453
_cell_volume                     2292.36(19)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;    
        'WinGX publication routines (Farrugia, 1999)'                 
    L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0282503
_diffrn_orient_matrix_UB_12      0.0069526
_diffrn_orient_matrix_UB_13      -0.0408323
_diffrn_orient_matrix_UB_21      -0.0330485
_diffrn_orient_matrix_UB_22      0.0546634
_diffrn_orient_matrix_UB_23      0.0013401
_diffrn_orient_matrix_UB_31      0.0556242
_diffrn_orient_matrix_UB_32      0.0083919
_diffrn_orient_matrix_UB_33      0.0112696
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_unetI/netI     0.0842
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.497
_diffrn_reflns_theta_min         3.453
_exptl_absorpt_coefficient_mu    6.648
_exptl_absorpt_correction_T_max  0.173
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.05
_exptl_crystal_description       block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.36
_refine_diff_density_max         3.034
_refine_diff_density_min         -4.037
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         10901
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+2.8368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0
_reflns_number_gt                9136
_reflns_number_total             10901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02202f2.cif
_cod_data_source_block           2-rdaubif3
_cod_database_code               7056583
_shelx_estimated_absorpt_t_min   0.118
_shelx_estimated_absorpt_t_max   0.198