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_2020597
_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          '[Bi2 (C21 H34 B N6 S3)2 Cl4]'
_chemical_formula_moiety         'C42 H68 B2 Bi2 Cl4 N12 S6'
_chemical_formula_sum            'C42 H68 B2 Bi2 Cl4 N12 S6'
_chemical_formula_weight         1514.83
_chemical_name_systematic
;
Di-\m-chlorido-bis{chlorido[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                95.125(4)
_cell_angle_beta                 91.947(4)
_cell_angle_gamma                99.549(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8009(11)
_cell_length_b                   11.3698(14)
_cell_length_c                   11.8690(13)
_cell_measurement_reflns_used    6052
_cell_measurement_temperature    179
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     1429.9(3)
_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
;
Il Milione (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      179
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.928
_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  0.0339
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            39709
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         3.011
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.582
_exptl_absorpt_correction_T_max  0.373
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(NUMABS; Rigaku, 1999)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744.00
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0140
_refine_ls_R_factor_gt           0.0132
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0190P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0331
_refine_ls_wR_factor_ref         0.0332
_reflns_number_gt                5816
_reflns_number_total             6115
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            yp3123sup1.cif
_cod_data_source_block           BiTmClm-Cl2
_cod_depositor_comments
'Adding full bibliography for 2020596--2020597.cif.'
_cod_database_code               2020597
_cod_database_fobs_code          2020597
_shelx_hkl_checksum              21268
_shelx_res_checksum              4482
_shelxl_version_number           2.014