N-heterocyclic carbene adducts of the heavier group 15 tribromides. Normal to abnormal isomerism and bromide ion abstraction.
Waters, Jordan; Chen, Qien; Everitt, Thomas; Goicoechea, Jose M.; Dalton Trans.  (2017) –; doi:10.1039/C7DT02431B

data_7043819
_publ_section_title
;
 N-heterocyclic carbene adducts of the heavier group 15 tribromides.
 Normal to abnormal isomerism and bromide ion abstraction.
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02431B
_journal_year                    2017
_chemical_formula_moiety         'C27 H36 Bi Br3 N2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C27.5 H37 Bi Br3 Cl N2'
_chemical_formula_weight         879.75
_chemical_name_systematic
;
 (aIPr)BiBr3*0.5CH2Cl2
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
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2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 98.8580(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.1007(2)
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_cell_length_c                   14.9693(2)
_cell_measurement_reflns_used    49795
_cell_measurement_temperature    150(2)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
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_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0259
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_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -43
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.505
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_exptl_absorpt_coefficient_mu    16.405
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_exptl_absorpt_correction_T_min  0.36016
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_description       block
_exptl_crystal_F_000             3368
_exptl_crystal_size_max          0.360
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_exptl_crystal_size_min          0.160
_refine_diff_density_max         3.214
_refine_diff_density_min         -3.916
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0781P)^2^+40.3055P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13045
_reflns_number_total             13121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02431b2.cif
_cod_data_source_block           6-2
_cod_original_formula_sum        'C27.50 H37 Bi Br3 Cl N2'
_cod_database_code               7043819
_shelx_estimated_absorpt_t_min   0.067
_shelx_estimated_absorpt_t_max   0.179
_shelxl_version_number           2013-4
_shelx_res_checksum              99305