Bis[(<i>E</i>)-3-(4-methoxyphenyl)prop-2-enoato]triphenylantimony(V) benzene monosolvate
Andreev, Pavel V.; Somov, Nikolay V.; Kalistratova, Olga S.; Gushchin, Alexey V.; Chuprunov, Evgeny V.; Acta Crystallographica Section E 69 (2013) m167–; doi:10.1107/S1600536813004674

data_2237582
_publ_section_title
;
 Bis[(<i>E</i>)-3-(4-methoxyphenyl)prop-2-enoato]triphenylantimony(V)
 benzene monosolvate
;
_journal_coeditor_code           YK2083
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m167
_journal_paper_doi               10.1107/S1600536813004674
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Sb (C6 H5)3 (C10 H9 O3)2], C6 H6'
_chemical_formula_moiety         'C38 H33 O6 Sb, C6 H6'
_chemical_formula_sum            'C44 H39 O6 Sb'
_chemical_formula_weight         785.5
_chemical_name_systematic
;
Bis[(<i>E</i>)-3-(4-methoxyphenyl)prop-2-enoato]triphenylantimony(V) benzene
monosolvate
;
_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                91.1250(10)
_cell_angle_beta                 94.9360(10)
_cell_angle_gamma                95.4960(10)
_cell_formula_units_Z            2
_cell_length_a                   11.20470(10)
_cell_length_b                   11.23370(10)
_cell_length_c                   15.0317(2)
_cell_measurement_reflns_used    20589
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.9879
_cell_measurement_theta_min      3.5758
_cell_volume                     1875.62(3)
_computing_cell_refinement       '<i>CrysAlis CCD</i> (Agilent, 2011)'
_computing_data_collection       '<i>CrysAlis CCD</i> (Agilent, 2011)'
_computing_data_reduction        '<i>CrysAlis RED</i> (Agilent, 2011)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0302
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Agilent Xcalibur Sapphire3 CCD
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28524
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis RED</i>; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0248P)^2^+0.4754P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                7254
_reflns_number_total             7595
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yk2083.cif
_cod_data_source_block           I
_cod_database_code               2237582
_cod_database_fobs_code          2237582