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_7043814
_publ_section_title
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 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(C4 H8 O)'
_chemical_formula_sum            'C29 H40 Bi Br3 N2 O0.5'
_chemical_formula_weight         873.34
_chemical_name_systematic
;
 (IPr)BiBr3*0.5THF
;
_space_group_crystal_system      monoclinic
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_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                 95.2530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   35.3941(3)
_cell_length_b                   17.95160(10)
_cell_length_c                   20.0953(2)
_cell_measurement_reflns_used    95546
_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_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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  0.0714
_diffrn_reflns_av_unetI/netI     0.0270
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_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.402
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_exptl_absorpt_coefficient_mu    15.457
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_exptl_absorpt_correction_T_min  0.35816
_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.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       block
_exptl_crystal_F_000             6720
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.442
_refine_diff_density_min         -4.118
_refine_diff_density_rms         0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+167.0592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1273
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25265
_reflns_number_total             26537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02431b2.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C29 H40 Bi Br3 N2 O0.50'
_cod_database_code               7043814
_shelx_estimated_absorpt_t_min   0.148
_shelx_estimated_absorpt_t_max   0.191
_shelxl_version_number           2013-4
_shelx_res_checksum              47534