Bismuthπ arene versus bismuthhalide coordination in heterocyclic diorganobismuth(iii) compounds with transannular N→Bi interaction.
Toma, Ana Maria; Pop, Alexandra; Silvestru, Anca; Rüffer, Tobias; Lang, Heinrich; Mehring, Michael; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3953–3962; doi:10.1039/c7dt00188f

data_7042112
_publ_section_title
;
 Bismuth\p arene versus bismuthhalide coordination in heterocyclic
 diorganobismuth(iii) compounds with transannular N\\rightarrow Bi
 interaction.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3953
_journal_page_last               3962
_journal_paper_doi               10.1039/c7dt00188f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C22 H21 Bi Br N'
_chemical_formula_sum            'C22 H21 Bi Br N'
_chemical_formula_weight         588.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-14 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.9980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.200(2)
_cell_length_b                   10.1132(9)
_cell_length_c                   19.7239(17)
_cell_measurement_reflns_used    2773
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      20.16
_cell_measurement_theta_min      2.26
_cell_volume                     3968.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;Brandenburg, K. [or Brandenburg, K. & Putz, H., or Brandenburg, K. & Berndt,
 M.] (1999). DIAMOND. Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
; Allen, F. H., Johnson, O., Shields, G. P., Smith, B. R. & Towler, M. (2004).
 J. Appl. Cryst. 37, 335-338.
;
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      297(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0480
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS - V2.03 (Bruker 2001)was used for 
absorption  correction. R(int) =  0.1279 before parameter 
refinement and 0.0535 after parameter refinement.  Ratio of
 minimum to maximum apparent transmission:  0.553326
 Lambda/2 correction factor = 0.0015
;
_exptl_crystal_colour            colourless
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+42.9671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.2010
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_reflns_number_gt                2678
_reflns_number_total             3492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00188f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7042110--7042119.cif.'
_cod_database_code               7042112
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.100
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_shelx_res_checksum              46581