IPr# - Highly Hindered, Broadly Applicable N-Heterocyclic Carbenes
Zhao, Qun; Meng, Guangrong; Li, Guangchen; Flach, Carol R.; Mendelsohn, Richard; Lalancette, Roger A.; Szostak, Roman; Szostak, Michal; Chemical Science  (2021) –; doi:10.1039/D1SC02619D

data_1563904
_publ_section_title
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 IPr# - Highly Hindered, Broadly Applicable N-Heterocyclic Carbenes
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02619D
_journal_year                    2021
_chemical_formula_moiety         'C93 H72 Au Cl N2'
_chemical_formula_sum            'C93 H72 Au Cl N2'
_chemical_formula_weight         1449.94
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-04-12 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 114.091(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.1943(5)
_cell_length_b                   9.7400(2)
_cell_length_c                   26.3028(4)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.81
_cell_measurement_theta_min      3.32
_cell_volume                     6827.8(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.958
_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  0.0323
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31154
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.801
_diffrn_reflns_theta_min         3.316
_exptl_absorpt_coefficient_mu    4.798
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+16.7590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5996
_reflns_number_total             6067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc02619d2.cif
_cod_data_source_block           180405RAL_MENG_06_58A_100K_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1563904
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.553
_shelx_res_checksum              28442
_shelx_hkl_checksum              42521