Structural Characteristics of Aryloxybismuthanes Stabilized by Hypervalent Bond Formation. Synthesis, Incorporation of 4-Methoxyphenol through Hydrogen Bonding, and Crystal Supramolecularity
Murafuji, Toshihiro; Nagasue, Masahiro; Tashiro, Yoshihiro; Sugihara, Yoshikazu; Azuma, Nagao; Organometallics 19 (2000) 1003–; doi:10.1021/om9908534

data_4077686
_publ_section_title
;
 Structural Characteristics of Aryloxybismuthanes Stabilized by
 Hypervalent Bond Formation. Synthesis, Incorporation of 4-Methoxyphenol
 through Hydrogen Bonding, and Crystal Supramolecularity
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1003
_journal_paper_doi               10.1021/om9908534
_journal_volume                  19
_journal_year                    2000
_chemical_formula_moiety         'C19 H15 Bi1 O4 S1 '
_chemical_formula_sum            'C19 H15 Bi O4 S'
_chemical_formula_weight         548.37
_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'
_audit_creation_date             '19-AUG-98 18:54:08'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 108.32(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.177(9)
_cell_length_b                   7.174(2)
_cell_length_c                   21.940(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.7
_cell_volume                     3613(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02300
_diffrn_orient_matrix_UB_12      0.08706
_diffrn_orient_matrix_UB_13      0.03421
_diffrn_orient_matrix_UB_21      -0.00376
_diffrn_orient_matrix_UB_22      0.09951
_diffrn_orient_matrix_UB_23      -0.03298
_diffrn_orient_matrix_UB_31      -0.03682
_diffrn_orient_matrix_UB_32      0.04412
_diffrn_orient_matrix_UB_33      0.00688
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4585
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        -1.40
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.321
_exptl_absorpt_correction_type   \y-scans
_exptl_absorpt_process_details   '(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2080.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.87
_refine_diff_density_min         -2.04
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_ref   1.724
_refine_ls_hydrogen_treatment    'constr, noref, OR mixed'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2571
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                2571
_reflns_number_total             4477
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            om9908534.cif
_cod_data_source_block           Bi-Compound-5_(compound_2c_in_the_manuscript)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

data name '_exptl_crystal_color' was replaced with
'_exptl_crystal_colour' as specified in the replacement file
'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3612(2)
_cod_original_sg_symbol_H-M      'C 2/C '
_cod_original_formula_sum        'C19 H15 Bi1 O4 S1 '
_cod_database_code               4077686