Unsaturated Vicinal Frustrated Phosphane/Borane Lewis Pairs as Ligands in Gold(I) Chemistry
Ueno, Atsushi; Watanabe, Kohei; Daniliuc, Constantin Gabriel; Kehr, Gerald; Erker, Gerhard; Chemical Communications  (2019) –; doi:10.1039/C9CC01136F

data_7123126
_publ_section_title
;
 Unsaturated Vicinal Frustrated Phosphane/Borane Lewis Pairs as Ligands in
 Gold(I) Chemistry
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01136F
_journal_year                    2019
_chemical_formula_sum            'C37 H32 Au B F16 N O4 P S2 Si'
_chemical_formula_weight         1189.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2018-12-21 deposited with the CCDC.    2019-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.0501(18)
_cell_length_b                   10.3111(5)
_cell_length_c                   23.3236(9)
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.1236
_cell_measurement_theta_min      2.5858
_cell_volume                     9211.6(7)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection
;

APEX3 v2016.1-0 (Bruker AXS Inc., 2016)
;
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'XP (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            115238
_diffrn_reflns_theta_full        27.20
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'Mo ImS'
_diffrn_source_type              'micro focus tube'
_exptl_absorpt_coefficient_mu    3.449
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Bruker AXS (2014). SADABS, Version 2014/5, Bruker AXS Inc., Madison, Wisconsin,
USA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.859
_refine_diff_density_min         -1.979
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         10215
_refine_ls_number_restraints     273
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0082P)^2^+38.3635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                9290
_reflns_number_total             10215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01136f2.cif
_cod_data_source_block           erk9161
_cod_database_code               7123126
_shelx_res_checksum              57676
_shelx_fab_checksum              77271