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_7043818
_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 Br2 N2, C32 H12 B F24, 4.5(C4 H8 O)'
_chemical_formula_sum            'C77 H84 B Bi Br2 F24 N2 O4.5'
_chemical_formula_weight         1945.07
_chemical_name_systematic
;
 [Bi(aIPr)Br2][BArF]*4.5THF
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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2017-07-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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CrysAlisPro, Agilent Technologies,
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Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.576
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+14.4060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                15139
_reflns_number_total             16981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02431b2.cif
_cod_data_source_block           8
_cod_original_cell_volume        4098.06(17)
_cod_original_formula_sum        'C77 H84 B Bi Br2 F24 N2 O4.50'
_cod_database_code               7043818
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.634
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