Comprehensive characterisation of bismuth thiosalicylate complexes: models for bismuth subsalicylate
Burford, Neil; Eelman, Melanie D.; Cameron, T. Stanley; Chemical Communications  (2002) 1402–; doi:10.1039/b203110h

data_7114002
_publ_section_title
;
 Comprehensive characterisation of bismuth thiosalicylate complexes:
 models for bismuth subsalicylate
;
_journal_issue                   13
_journal_name_full               'Chemical Communications'
_journal_page_first              1402
_journal_paper_doi               10.1039/b203110h
_journal_year                    2002
_chemical_formula_moiety         'C24 H21 Bi O6 S3 '
_chemical_formula_sum            'C24 H21 Bi O6 S3'
_chemical_formula_weight         710.59
_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             2002-02-19
_audit_creation_method           'by teXsan for Windows v1.06'
_audit_update_record
;
?
;
_cell_angle_alpha                105.19(2)
_cell_angle_beta                 105.29(2)
_cell_angle_gamma                104.22(3)
_cell_formula_units_Z            2
_cell_length_a                   12.683(5)
_cell_length_b                   14.118(4)
_cell_length_c                   8.123(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      28.2
_cell_volume                     1274.3(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.08395
_diffrn_orient_matrix_UB_12      0.00670
_diffrn_orient_matrix_UB_13      0.03934
_diffrn_orient_matrix_UB_21      0.02223
_diffrn_orient_matrix_UB_22      0.07770
_diffrn_orient_matrix_UB_23      0.04376
_diffrn_orient_matrix_UB_31      -0.00103
_diffrn_orient_matrix_UB_32      0.00040
_diffrn_orient_matrix_UB_33      0.12286
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.068
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4353
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         63.62
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        -7.53
_diffrn_standards_interval_count 1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellowtransparent
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needleplate
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.58
_refine_diff_density_min         -1.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.446
_refine_ls_goodness_of_fit_ref   3.450
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0400
_refine_ls_shift/su_mean         0.0038
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0740
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                2642
_reflns_number_total             4125
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b203110h.txt
_cod_data_source_block           '_afc5r.xtl_Cu_radiation'
_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        1274.2(9)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C24 H21 Bi O6 S3 '
_cod_database_code               7114002