[1,3-Bis(2,6-diisopropylphenyl)-1,3-dihydro-2<i>H</i>-imidazol-2-ylidene]triiodoborane benzene hemisolvate
Schödel, Frauke; Lerner, Hans-Wolfram; Bolte, Michael; IUCrData 5 (2020) x200863–; doi:10.1107/S2414314620008639

data_1558456
_publ_section_title
;
 [1,3-Bis(2,6-diisopropylphenyl)-1,3-dihydro-2<i>H</i>-imidazol-2-ylidene]triiodoborane
 benzene hemisolvate
;
_journal_coeditor_code           HB4351
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x200863
_journal_paper_doi               10.1107/S2414314620008639
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C27 H36 B I3 N2, 0.5C6 H6'
_chemical_formula_moiety         'C27 H36 B I3 N2, 0.5(C6 H6)'
_chemical_formula_sum            'C30 H39 B I3 N2'
_chemical_formula_weight         819.14
_chemical_name_systematic
'[1,3-Bis(2,6-diisopropylphenyl)-1,3-dihydro-2<i>H</i>-imidazol-2-ylidene]triiodoborane benzene hemisolvate'
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.041(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0100(14)
_cell_length_b                   12.5361(11)
_cell_length_c                   16.3086(18)
_cell_measurement_reflns_used    13397
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.92
_cell_measurement_theta_min      3.48
_cell_volume                     3273.2(5)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11917
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.644
_diffrn_reflns_theta_min         3.482
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    2.885
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-Area; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_refine_diff_density_max         6.056
_refine_diff_density_min         -1.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0944
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1189P)^2^+68.6175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.2669
_reflns_number_gt                4253
_reflns_number_total             5990
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4351sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558456
_cod_database_fobs_code          1558456
_shelx_estimated_absorpt_t_min   0.583
_shelx_estimated_absorpt_t_max   0.625
_shelx_hkl_checksum              50077
_shelx_res_checksum              44245