Mono- and binuclear tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-1-yl)hydroborate bismuth(III) dichloride complexes: a soft scorpionate ligand can coordinate to <i>p</i>-block elements
Fujisawa, Kiyoshi; Kuboniwa, Ayaka; Kiss, Mercedesz; Szilagyi, Robert K.; Acta Crystallographica Section C 72 (2016) 768–776; doi:10.1107/S2053229616010615

data_2020596
_publ_section_title
;
 Mono- and binuclear
 tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-1-yl)hydroborate
 bismuth(III) dichloride complexes: a soft scorpionate ligand can
 coordinate to <i>p</i>-block elements
;
_journal_coeditor_code           YP3123
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              768
_journal_page_last               776
_journal_paper_doi               10.1107/S2053229616010615
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Bi (C21 H34 B N6 S3) Cl2 (C H4 O)]'
_chemical_formula_moiety         'C22 H38 B Bi Cl2 N6 O S3'
_chemical_formula_sum            'C22 H38 B Bi Cl2 N6 O S3'
_chemical_formula_weight         789.46
_chemical_name_systematic
Dichlorido(methanol-\k<i>O</i>)[tris(3-<i>tert</i>-butyl-2-sulfanylidene-1<i>H</i>-imidazol-1-yl-\k<i>S</i>)hydroborato]bismuth(III)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.157(6)
_cell_angle_beta                 83.838(8)
_cell_angle_gamma                67.742(7)
_cell_formula_units_Z            2
_cell_length_a                   10.2899(5)
_cell_length_b                   10.6653(4)
_cell_length_c                   15.9818(10)
_cell_measurement_reflns_used    6399
_cell_measurement_temperature    179
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     1545.08(16)
_computing_cell_refinement
;
CrystalClear-SM Expert (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert (Rigaku, 2013)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2015)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      179
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            51186
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         3.042
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.097
_exptl_absorpt_correction_T_max  0.653
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0130
_refine_ls_R_factor_gt           0.0123
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0314
_refine_ls_wR_factor_ref         0.0315
_reflns_number_gt                6768
_reflns_number_total             7083
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            yp3123sup1.cif
_cod_data_source_block           BiTmCl2
_cod_depositor_comments
'Adding full bibliography for 2020596--2020597.cif.'
_cod_database_code               2020596
_cod_database_fobs_code          2020596
_shelx_hkl_checksum              25505
_shelx_res_checksum              27615
_shelxl_version_number           2.014