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_7114413
_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(Hsal)6(bipy)2(tol)2
_chemical_formula_sum            'C76 H62 Bi2 N4 O18'
_chemical_formula_weight         1737.26
_chemical_melting_point          159
_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                87.22(3)
_cell_angle_beta                 81.65(3)
_cell_angle_gamma                64.33(3)
_cell_formula_units_Z            1
_cell_length_a                   10.830(2)
_cell_length_b                   12.489(3)
_cell_length_c                   14.319(3)
_cell_measurement_reflns_used    972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      46.413
_cell_measurement_theta_min      6.846
_cell_volume                     1726.9(8)
_computing_cell_refinement       'SHELXTL 6.10 (Bruker, 2001)'
_computing_data_collection       'SHELXTL 6.10 (Bruker, 2001)'
_computing_data_reduction        'SHELXTL 6.10 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 6.10 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7438
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    5.164
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.671013
_exptl_absorpt_correction_type   'empirical with SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thin-plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         4920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                4349
_reflns_number_total             4920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209188g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
 Removing the '_symmetry_space_group_name' data item since it was not found
 in the core CIF dictionary and the same information was already provided in
 the official space group data items. No information was lost by removing this
 data item.

 Antanas Vaitkus,
 2017-03-06
;
_cod_original_cell_volume        1727.0(6)
_cod_database_code               7114413