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_4077684
_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_analytical     'C19 H15 Bi1 O4 S1 '
_chemical_formula_moiety         'C19 H15 Bi1 O4 S1 '
_chemical_formula_structural     'C19 H15 Bi1 O4 S1 '
_chemical_formula_sum            'C19 H15 Bi O4 S'
_chemical_formula_weight         548.37
_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'
_audit_creation_date             '13-NOV-98 19:25:16'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                109.37(1)
_cell_angle_beta                 110.76(1)
_cell_angle_gamma                97.50(1)
_cell_formula_units_Z            2
_cell_length_a                   10.864(2)
_cell_length_b                   11.460(3)
_cell_length_c                   8.481(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      13.0
_cell_measurement_theta_min      12.9
_cell_volume                     893.9(4)
_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
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_diffrn_orient_matrix_UB_12      -0.04570
_diffrn_orient_matrix_UB_13      -0.03977
_diffrn_orient_matrix_UB_21      0.01930
_diffrn_orient_matrix_UB_22      -0.08483
_diffrn_orient_matrix_UB_23      -0.04558
_diffrn_orient_matrix_UB_31      0.02428
_diffrn_orient_matrix_UB_32      -0.00208
_diffrn_orient_matrix_UB_33      0.12414
_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
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_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6215
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        -0.10
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.964
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.409
_exptl_absorpt_correction_type   \y-scans
_exptl_absorpt_process_details   '(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
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_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
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_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   1.6317
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.040
_refine_ls_R_Fsqd_factor         0.0524
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.035
_reflns_number_gt                4101
_reflns_number_total             4134
_reflns_observed_criterion       >0
_cod_data_source_file            om9908534.cif
_cod_data_source_block           Bi-Compound-6_(compound_2b_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 
;
_cod_original_cell_volume        893.9(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C19 H15 Bi1 O4 S1 '
_cod_database_code               4077684