Synthesis and structure of bismuth compounds bearing a sulfur-bridged bis(phenolato) ligand and their catalytic application to the solvent-free synthesis of propylene carbonate from CO2 and propylene oxide.
Yin, Shuang-Feng; Shimada, Shigeru; Chemical communications (Cambridge, England) 34 (2009) 1136–1138; doi:10.1039/b819911f

data_7104224
_publ_section_title
;
 Synthesis and structure of bismuth compounds bearing a sulfur-bridged
 bis(phenolato) ligand and their catalytic application to the
 solvent-free synthesis of propylene carbonate from CO2 and propylene
 oxide.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1136
_journal_page_last               1138
_journal_paper_doi               10.1039/b819911f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C23 H28 Bi I O2 S, C4 H8 O '
_chemical_formula_sum            'C26 H36 Bi I O3 S'
_chemical_formula_weight         764.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-07-20
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.000
_cell_angle_beta                 95.083(1)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   29.9918(18)
_cell_length_b                   9.1349(5)
_cell_length_c                   20.2035(12)
_cell_measurement_reflns_used    4754
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     5513.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean '8.366 [pixels/mm]'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16341
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.27
_exptl_absorpt_coefficient_mu    7.604
_exptl_absorpt_correction_T_max  0.504
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2944.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.78
_refine_diff_density_min         -2.89
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6168
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.4000\s(Fo^2^) + 0.1000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4869
_reflns_number_total             6168
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b819911f.txt
_cod_data_source_block           Compound-2b
_cod_original_formula_sum        'C26 H36 Bi I O3 S '
_cod_database_code               7104224