Making Bispirin: synthesis, structure and activity against Helicobacter pylori of bismuth(III) acetylsalicylate
Philip C. Andrews; Victoria L. Blair; Richard L. Ferrero; Peter C. Junk; Ish Kumar; Chem.Commun. 49 (2013) 2870–; doi:10.1039/c3cc40645h

data_7109046
_publ_section_title
;
 Making Bispirin: synthesis, structure and activity against Helicobacter
 pylori of bismuth(III) acetylsalicylate
;
_journal_name_full               Chem.Commun.
_journal_page_first              2870
_journal_paper_doi               10.1039/c3cc40645h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C36 H28 Bi K O16'
_chemical_formula_sum            'C36 H28 Bi K O16'
_chemical_formula_weight         964.66
_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                106.16(3)
_cell_angle_beta                 104.71(3)
_cell_angle_gamma                103.86(3)
_cell_formula_units_Z            2
_cell_length_a                   11.243(2)
_cell_length_b                   11.341(2)
_cell_length_c                   16.047(3)
_cell_measurement_reflns_used    28417
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      1.41
_cell_volume                     1791.7(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 0.998
_diffrn_measured_fraction_theta_max 0.936
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.112
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.8216
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.229
_refine_diff_density_min         -1.474
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0231(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0290P)^2^+3.5081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                8395
_reflns_number_total             8732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40645h.txt
_cod_data_source_block           vbmerge
_cod_original_cell_volume        1791.8(9)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7109046