Towards a molecular model for bismuth(iii) subsalicylate. Synthesis and solid-state structure of [Bi(Hsal)3(bipy)(C7H8]2 and [Bi(Hsal)(sal)(1,10-phenanthroline)(C7H8]2
Thurston, John H.; Marlier, Elodie M.; Whitmire, Kenton H.; Chemical Communications  (2002) 2834–; doi:10.1039/b209188g

data_7114414
_publ_section_title
;
 Towards a molecular model for bismuth(iii) subsalicylate. Synthesis and
 solid-state structure of [Bi(Hsal)3(bipy)(C7H8]2 and
 [Bi(Hsal)(sal)(1,10-phenanthroline)(C7H8]2
;
_journal_issue                   23
_journal_name_full               'Chemical Communications'
_journal_page_first              2834
_journal_paper_doi               10.1039/b209188g
_journal_year                    2002
_chemical_formula_moiety         Bi2(sal)2(salH)2(1,10-phenanthroline)2(tol)2
_chemical_formula_sum            'C66 H48 Bi2 N4 O12'
_chemical_formula_weight         1507.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 107.167(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.022(2)
_cell_length_b                   24.530(5)
_cell_length_c                   12.195(3)
_cell_measurement_reflns_used    865
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      46.328
_cell_measurement_theta_min      4.822
_cell_volume                     2864.4(11)
_computing_cell_refinement       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_collection       'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_data_reduction        'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K; CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12698
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    6.204
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.829181
_exptl_absorpt_correction_type   'empirical with SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                3167
_reflns_number_total             4113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209188g.txt
_cod_data_source_block           3
_cod_original_cell_volume        2864.3(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7114414