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_7104223
_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 H31 Bi O3 S '
_chemical_formula_sum            'C23 H31 Bi O3 S'
_chemical_formula_weight         596.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                82.790(1)
_cell_angle_beta                 68.441(1)
_cell_angle_gamma                84.105(1)
_cell_formula_units_Z            2
_cell_length_a                   9.7696(5)
_cell_length_b                   10.1108(6)
_cell_length_c                   12.7225(7)
_cell_measurement_reflns_used    5119
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.2
_cell_volume                     1157.36(11)
_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 0.965
_diffrn_measured_fraction_theta_max 0.883
_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  0.022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6996
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.26
_exptl_absorpt_coefficient_mu    7.713
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             584.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.54
_refine_diff_density_min         -2.73
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4877
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^) + 0.1200]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                4551
_reflns_number_total             4877
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b819911f.txt
_cod_data_source_block           Compound-2a
_cod_original_formula_sum        'C23 H31 Bi O3 S '
_cod_database_code               7104223