Tribenzoatobismuth(III): a new polymorph
Tumanov, Nikolay A.; Timakova, Evgenia V.; Boldyreva, Elena V.; Acta Crystallographica Section E 66 (2010) m1248–; doi:10.1107/S1600536810035543

data_2227936
_publ_section_title
;
 Tribenzoatobismuth(III): a new polymorph
;
_journal_coeditor_code           RK2224
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1248
_journal_paper_doi               10.1107/S1600536810035543
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Bi (C7 H5 O2)3]'
_chemical_formula_moiety         'C21 H15 Bi O6'
_chemical_formula_sum            'C21 H15 Bi O6'
_chemical_formula_weight         572.31
_chemical_name_common            'bismuth tribenzoate'
_chemical_name_systematic
;
Tribenzoatobismuth(III)
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.5608(19)
_cell_length_b                   19.5608(19)
_cell_length_c                   4.0967(5)
_cell_measurement_reflns_used    964
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.9774
_cell_measurement_theta_min      3.5966
_cell_volume                     1357.5(2)
_computing_cell_refinement
'<i>CrysAlis Pro</i>, (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis Pro</i>, (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis Pro</i>, (Oxford Diffraction, 2010)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'<i>publCIF</i> (Westrip, 2010) and <i>enCIFer</i> (Allen <i>et al.</i>, 2004)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       \w
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.1466
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3909
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         3.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.766
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis Pro</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.52
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details 'Flack (1983), 622 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.034(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.756
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.756
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                1076
_reflns_number_total             1355
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2224.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               2227936
_cod_database_fobs_code          2227936