Stability and toxicity of heteroleptic organometallic Bi(v) complexes towards Leishmania major.
Ong, Yih Ching; Blair, Victoria L.; Kedzierski, Lukasz; Andrews, Philip C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 12904–; doi:10.1039/c4dt00957f

data_7031633
_publ_section_title
;
 Stability and toxicity of heteroleptic organometallic Bi(v) complexes
 towards Leishmania major.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12904
_journal_paper_doi               10.1039/c4dt00957f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C46 H35 Bi Cl2 N2 O4, C2 H6 O S'
_chemical_formula_sum            'C48 H41 Bi Cl2 N2 O5 S'
_chemical_formula_weight         1037.77
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                79.78(3)
_cell_angle_beta                 71.76(3)
_cell_angle_gamma                84.42(3)
_cell_formula_units_Z            2
_cell_length_a                   11.180(2)
_cell_length_b                   12.750(3)
_cell_length_c                   16.190(3)
_cell_measurement_reflns_used    42090
_cell_measurement_temperature    173(2)
_cell_volume                     2154.9(9)
_computing_cell_refinement       'XDS (Kabasch, 1993)'
_computing_data_collection       'Blue Ice (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabasch, 1993)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'ADSC Quantum 210r CCD'
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'MX1 beamline, Australian Synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1895
_diffrn_reflns_av_sigmaI/netI    0.1418
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42087
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.20
_diffrn_reflns_theta_min         1.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.313
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.9187
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         8.482
_refine_diff_density_min         -10.508
_refine_diff_density_rms         0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+2.8926P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                8137
_reflns_number_total             9486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00957f2.cif
_cod_data_source_block           vb86-yc1
_cod_depositor_comments
'Adding full bibliography for 7031626--7031633.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031633