Bismuth(III) β-thioxoketonates as antibiotics against Helicobacter pylori and as anti-leishmanial agents.
Andrews, Philip C.; Blair, Victoria L.; Ferrero, Richard L.; Junk, Peter C.; Kedzierski, Lukasz; Peiris, Roshani M.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1279–1291; doi:10.1039/c3dt52544a

data_7028606
_publ_section_title
;
 Bismuth(III) \b-thioxoketonates as antibiotics against Helicobacter
 pylori and as anti-leishmanial agents.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1279
_journal_page_last               1291
_journal_paper_doi               10.1039/c3dt52544a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C44 H36 Bi N3 O4 S4'
_chemical_formula_sum            'C44 H36 Bi N3 O4 S4'
_chemical_formula_weight         1007.98
_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                102.31(3)
_cell_angle_beta                 101.71(3)
_cell_angle_gamma                97.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.330(2)
_cell_length_b                   10.453(2)
_cell_length_c                   19.993(4)
_cell_measurement_reflns_used    4832
_cell_measurement_temperature    123(2)
_cell_volume                     2033.0(8)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'BRUKER X8 Apex CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27385
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    4.589
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6459
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                4501
_reflns_number_total             6459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52544a.txt
_cod_data_source_block           roshani1
_cod_original_cell_volume        2033.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028606