A Nine-Coordinated Bismuth(III) Complex Derived from Pentadentate 2,6-Diacetylpyridine Bis(4N-methylthiosemicarbazone): Crystal Structure and Both in Vitro and in Vivo Biological Evaluation
Ming-Xue Li; Min Yang; Jing-Yang Niu; Li-Zhi Zhang; Song-Qiang Xie; Inorganic Chemistry 51 (2012) 12521–12526; doi:10.1021/ic301959z

data_4331099
_publ_section_title
;
 A Nine-Coordinated Bismuth(III) Complex Derived from Pentadentate
 2,6-Diacetylpyridine Bis(4N-methylthiosemicarbazone): Crystal Structure
 and Both in Vitro and in Vivo Biological Evaluation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12521
_journal_page_last               12526
_journal_paper_doi               10.1021/ic301959z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C13 H19 Bi N10 O9 S2'
_chemical_formula_weight         732.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.904(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.111(7)
_cell_length_b                   13.899(11)
_cell_length_c                   9.708(8)
_cell_measurement_reflns_used    2831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.58
_cell_volume                     1217.7(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1612
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5928
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    7.475
_exptl_absorpt_correction_T_max  0.5862
_exptl_absorpt_correction_T_min  0.1983
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_description       flake
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.817
_refine_diff_density_min         -3.621
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                1560
_reflns_number_total             2154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301959z_si_001.cif
_cod_data_source_block           1
_cod_database_code               4331099