Synthesis and structural characterisation of bismuth(iii) hydroxamates and their activity against Helicobacter pylori.
Pathak, Amita; Blair, Victoria L.; Ferrero, Richard L.; Junk, Peter C.; Tabor, Richard F.; Andrews, Philip C.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16903–16913; doi:10.1039/c5dt02259b

data_7036452
_publ_section_title
;
 Synthesis and structural characterisation of bismuth(iii) hydroxamates
 and their activity against Helicobacter pylori.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16903
_journal_page_last               16913
_journal_paper_doi               10.1039/c5dt02259b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C78 H60 Bi2 N6 O12, C2 H6 O'
_chemical_formula_sum            'C80 H66 Bi2 N6 O13'
_chemical_formula_weight         1737.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.868(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1095(8)
_cell_length_b                   18.8537(11)
_cell_length_c                   15.4923(7)
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    123(10)
_cell_measurement_theta_max      31.8712
_cell_measurement_theta_min      2.0990
_cell_volume                     4060.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_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(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27627
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.94
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    4.389
_exptl_absorpt_correction_T_max  0.4739
_exptl_absorpt_correction_T_min  0.2176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         12635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                9880
_reflns_number_total             12635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02259b2.cif
_cod_data_source_block           vb128-apCompound2
_cod_depositor_comments
'Adding full bibliography for 7036451--7036453.cif.'
_cod_original_sg_symbol_H-M      'P1 21/c 1'
_cod_database_code               7036452