π-Backbonding and non-covalent interactions in JohnPhos and polyfluorothiolate complexes of gold(I)
Moreno-Alcántar, Luis Guillermo; Hess, Kristopher; Guevara-Vela, José Manuel; Rocha-Rinza, Tomás; Martín Pendás, Angel; Flores-Alamo, Marcos; Torrens, Hugo; Dalton Trans.  (2017) –; doi:10.1039/C7DT00961E

data_7043408
_publ_section_title
;
 \p-Backbonding and non-covalent interactions in JohnPhos and
 polyfluorothiolate complexes of gold(I)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00961E
_journal_year                    2017
_chemical_formula_moiety         'C26 H27 Au F5 P S'
_chemical_formula_sum            'C26 H27 Au F5 P S'
_chemical_formula_weight         694.47
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2016-10-24T13:02:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-02-10 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.2791(4)
_cell_length_b                   19.2381(8)
_cell_length_c                   26.2618(10)
_cell_measurement_reflns_used    6059
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.4963
_cell_measurement_theta_min      3.5357
_cell_volume                     5193.3(4)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
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_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)
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_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
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          '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      298(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0163462
_diffrn_orient_matrix_UB_12      0.0349109
_diffrn_orient_matrix_UB_13      -0.0058172
_diffrn_orient_matrix_UB_21      -0.0669107
_diffrn_orient_matrix_UB_22      -0.0090675
_diffrn_orient_matrix_UB_23      -0.0003987
_diffrn_orient_matrix_UB_31      -0.0046155
_diffrn_orient_matrix_UB_32      0.0075298
_diffrn_orient_matrix_UB_33      0.0263774
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17607
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.496
_diffrn_reflns_theta_min         3.682
_exptl_absorpt_coefficient_mu    5.856
_exptl_absorpt_correction_T_max  0.222
_exptl_absorpt_correction_T_min  0.111
_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    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.5676
_exptl_crystal_size_mid          0.4719
_exptl_crystal_size_min          0.3289
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         6213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+3.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0
_reflns_number_gt                3980
_reflns_number_total             6213
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00961e2.cif
_cod_data_source_block           khc4
_cod_database_code               7043408