N-Heterocyclic Carbene-Stabilized Boranthrene as a Metal-Free Platform for the Activation of Small Molecules.
Taylor, Jordan W.; McSkimming, Alex; Guzman, Camilo F.; Harman, W. Hill; Journal of the American Chemical Society 139 (2017) 11032–11035; doi:10.1021/jacs.7b06772

data_4131552
_publ_section_title
;
 N-Heterocyclic Carbene-Stabilized Boranthrene as a Metal-Free Platform
 for the Activation of Small Molecules.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11032
_journal_page_last               11035
_journal_paper_doi               10.1021/jacs.7b06772
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C86 H120 B2 Br N4 O5'
_chemical_formula_weight         1391.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.4464(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9529(12)
_cell_length_b                   36.527(3)
_cell_length_c                   16.6593(14)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.31
_cell_volume                     7789.5(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            98746
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.591
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.177
_exptl_transmission_factor_max   0.901
_exptl_transmission_factor_min   0.745
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         17851
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0301P)^2^+5.2993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12485
_reflns_number_total             17851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b06772_si_001.cif
_cod_data_source_block           hh183JT90r_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        7789.5(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4131552
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.904
_shelxl_version_number           2013-4
_shelx_res_checksum              72047
_shelx_hkl_checksum              7383