[Au(Np#)Cl]: highly reactive and broadly applicable Au(i)–NHC catalysts for alkyne π-activation reactions
Rahman, Md. Mahbubur; Gao, Pengcheng; Zhao, Qun; Lalancette, Roger; Szostak, Roman; Szostak, Michal; Catalysis Science & Technology 13 (2023) 5131–5139; doi:10.1039/D3CY00717K

data_1569579
_publ_section_title
;
 [Au(Np#)Cl]: highly reactive and broadly applicable Au(i)--NHC catalysts
 for alkyne \p-activation reactions
;
_journal_issue                   17
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5131
_journal_page_last               5139
_journal_paper_doi               10.1039/D3CY00717K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C101 H76 Au Cl N2, C H2 Cl2'
_chemical_formula_sum            'C102 H78 Au Cl3 N2'
_chemical_formula_weight         1634.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-05-03 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                91.843(1)
_cell_angle_beta                 101.967(1)
_cell_angle_gamma                101.976(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8807(2)
_cell_length_b                   19.9006(4)
_cell_length_c                   20.5724(4)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.62
_cell_measurement_theta_min      2.20
_cell_volume                     3859.18(14)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43421
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        66.657
_diffrn_reflns_theta_max         66.657
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    4.933
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.334
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.265
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.566
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.000037(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         12981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0196P)^2^+4.3892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12738
_reflns_number_total             12981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cy00717k2.cif
_cod_data_source_block           190123RAL_ZQ_NP_IPr_Au_100K_0m_b
_cod_depositor_comments          'Adding full bibliography for 1569579.cif.'
_cod_original_cell_volume        3859.18(13)
_cod_database_code               1569579
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.295
_shelx_estimated_absorpt_t_max   0.545
_shelx_res_checksum              67316