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_7123125
_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      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2016.1-0'
_audit_update_record
;
2019-02-27 deposited with the CCDC.    2019-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                71.7140(10)
_cell_angle_beta                 82.1690(10)
_cell_angle_gamma                73.107(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6920(2)
_cell_length_b                   13.3940(3)
_cell_length_c                   18.8313(4)
_cell_measurement_reflns_used    5814
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      4.08
_cell_volume                     2218.24(9)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection
;

Collect (Nonius B.V., 1998)
;
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_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      173.(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'rotating anode Nonius FR591'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11394
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         4.16
_diffrn_source                   'Mo rotating anode'
_diffrn_source_type              'Mo rotating anode'
_exptl_absorpt_coefficient_mu    3.580
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.920
_refine_diff_density_min         -4.453
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         7690
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+12.9690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                7344
_reflns_number_total             7690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01136f2.cif
_cod_data_source_block           erk9204
_cod_database_code               7123125
_shelx_res_checksum              2478
_shelx_fab_checksum              61506