An ethanol-solvated centrosymmetric dimer of bismuth(III) and thiosaccharinate resulting from `semicoordination' contacts
Dennehy, Mariana; Ferullo, Ricardo M.; Freire, Eleonora; Baggio, Ricardo; Acta Crystallographica Section C 70 (2014) 627–631; doi:10.1107/S2053229614010869

data_2019568
_publ_section_title
;
 An ethanol-solvated centrosymmetric dimer of bismuth(III) and
 thiosaccharinate resulting from `semicoordination' contacts
;
_journal_coeditor_code           SK3545
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              627
_journal_page_last               631
_journal_paper_doi               10.1107/S2053229614010869
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Bi (C7 H4 N O2 S2)3 (C2 H6 O)]2 , 0.5C2 H6 O'
_chemical_formula_moiety         '2(C23 H18 Bi N3 O6 S6), 0.5(C2 H6 O)'
_chemical_formula_sum            'C47 H39 Bi2 N6 O14.5 S12'
_chemical_formula_weight         1722.52
_chemical_name_systematic
;
Bis[tris(1,2-benzoisothiazol-3-thionato-1,1-dioxide-
\k<i>N</i>,\k<i>S</i>)(ethanol)bismuth(III)] ethanol hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                70.779(8)
_cell_angle_beta                 80.031(6)
_cell_angle_gamma                79.353(8)
_cell_formula_units_Z            1
_cell_length_a                   8.1979(6)
_cell_length_b                   14.0424(16)
_cell_length_c                   14.1697(10)
_cell_measurement_reflns_used    4557
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.5260
_cell_measurement_theta_min      3.8850
_cell_volume                     1502.6(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Oxford Gemini S Ultra CCD area-detector'
_diffrn_measurement_method       '\w scans, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19073
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    6.331
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlisPro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             837
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.752
_refine_diff_density_min         -1.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0920P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1888
_reflns_number_gt                5631
_reflns_number_total             7115
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3545sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019568.cif.'
_cod_original_formula_sum        'C47 H39 Bi2 N6 O14.50 S12'
_cod_database_code               2019568
_cod_database_fobs_code          2019568