Structural and solution studies of phenylbismuth(III) sulfonate complexes and their activity against Helicobacter pylori.
Andrews, Philip C.; Busse, Madleen; Deacon, Glen B.; Ferrero, Richard L.; Junk, Peter C.; Huynh, Katie K.; Kumar, Ish; Maclellan, Jonathan G.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 9633–9641; doi:10.1039/c0dt00629g

data_7026729
_publ_section_title
;
 Structural and solution studies of phenylbismuth(III) sulfonate complexes
 and their activity against Helicobacter pylori.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9633
_journal_page_last               9641
_journal_paper_doi               10.1039/c0dt00629g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C40 H38 Bi2 O12 S4'
_chemical_formula_weight         1256.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.141(2)
_cell_length_b                   18.174(4)
_cell_length_c                   22.988(5)
_cell_measurement_temperature    123(2)
_cell_volume                     4202.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26600
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    8.625
_exptl_absorpt_correction_T_max  0.3781
_exptl_absorpt_correction_T_min  0.2773
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0663
_reflns_number_gt                5405
_reflns_number_total             7393
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00629g.txt
_cod_data_source_block           c:\crysta~1\crysta~1\katie\tolyl\jon90abs
_cod_original_cell_volume        4202.0(14)
_cod_database_code               7026729