Nucleophilic reactivity of the gold atom in a diarylborylgold(i) complex toward polar multiple bonds.
Suzuki, Akane; Guo, Xueying; Lin, Zhenyang; Yamashita, Makoto; Chemical science 12 (2020) 917–928; doi:10.1039/d0sc05478j

data_1559579
_publ_section_title
;
 Nucleophilic reactivity of the gold atom in a diarylborylgold(i) complex
 toward polar multiple bonds.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              917
_journal_page_last               928
_journal_paper_doi               10.1039/d0sc05478j
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C48 H60 Au B N4'
_chemical_formula_sum            'C48 H60 Au B N4'
_chemical_formula_weight         900.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.0981(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0210(2)
_cell_length_b                   17.7771(3)
_cell_length_c                   17.7051(3)
_cell_measurement_reflns_used    17742
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.4090
_cell_measurement_theta_min      1.8400
_cell_volume                     4379.22(12)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24141
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.859
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 3262 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         8573
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0195
_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^)+(0.0243P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0420
_refine_ls_wR_factor_ref         0.0426
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.799
_reflns_Friedel_fraction_max     0.718
_reflns_number_gt                8117
_reflns_number_total             8573
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05478j3.cif
_cod_data_source_block           3b
_cod_depositor_comments
;Adding full bibliography for 1559577--1559587.cif.

 Adding full bibliography for 1559577--1559587.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1559579
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.876
_shelx_res_checksum              88051