Bis(but-2-enoato-κ<i>O</i>)triphenylbismuth(V)
Andreev, Pavel V.; Somov, Nikolay V.; Kalistratova, Olga S.; Gushchin, Alexey V.; Chuprunov, Evgeny V.; Acta Crystallographica Section E 69 (2013) m333–; doi:10.1107/S1600536813013317

data_2237951
_publ_section_title
;
 Bis(but-2-enoato-\k<i>O</i>)triphenylbismuth(V)
;
_journal_coeditor_code           LH5612
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m333
_journal_paper_doi               10.1107/S1600536813013317
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Bi (C6 H5)3 (C4 H5 O2)2]'
_chemical_formula_moiety         'C26 H25 Bi O4'
_chemical_formula_sum            'C26 H25 Bi O4'
_chemical_formula_weight         610.44
_chemical_name_systematic
;
Bis(but-2-enoato-\k<i>O</i>)triphenylbismuth(V)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                84.941(2)
_cell_angle_beta                 83.633(2)
_cell_angle_gamma                69.084(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4710(3)
_cell_length_b                   10.4957(3)
_cell_length_c                   11.9774(3)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.8276
_cell_measurement_theta_min      3.4212
_cell_volume                     1220.32(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2011)
;
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0302
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur (Sapphire3, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17262
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    7.251
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sphere
_exptl_crystal_F_000             592
_exptl_crystal_size_rad          0.09
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.843
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+0.9058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                4620
_reflns_number_total             4946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5612.cif
_cod_data_source_block           I
_cod_database_code               2237951
_cod_database_fobs_code          2237951