Synthesis and Reactivity of [Au(NHC)(Bpin)] Complexes
Nolan, Steven P.; zinser, caroline; Falivene, Laura; Nahra, Fady; brill, marcel; Cordes, David Bradford; Slawin, Alexandra; Cavallo, Luigi; Cazin, Catherine; Chemical Communications  (2019) –; doi:10.1039/C9CC03171E

data_7123471
_publ_section_title
;
 Synthesis and Reactivity of [Au(NHC)(Bpin)] Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03171E
_journal_year                    2019
_chemical_formula_moiety         'C33 H46 Au B Cl2 N2 O2'
_chemical_formula_sum            'C33 H46 Au B Cl2 N2 O2'
_chemical_formula_weight         781.42
_chemical_name_systematic        Au(IPrCl)(Bpin)
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-04-19
_audit_creation_method           'by CrystalStructure 4.3'
_audit_update_record
;
2018-05-31 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                85.809(10)
_cell_angle_beta                 89.799(11)
_cell_angle_gamma                76.163(8)
_cell_formula_units_Z            2
_cell_length_a                   10.4155(19)
_cell_length_b                   11.2726(18)
_cell_length_c                   15.255(3)
_cell_measurement_reflns_used    3990
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      1.90
_cell_volume                     1734.3(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19659
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.375
_diffrn_reflns_theta_min         1.866
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.440
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784.00
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.47
_refine_diff_density_min         -2.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0726P)^2^+30.4463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.2300
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5142
_reflns_number_total             6198
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9cc03171e2.cif
_cod_data_source_block           '[Au(IPrCl)(Bpin)]'
_cod_database_code               7123471
_shelx_res_checksum              87421