Salts of two pentahalo(<i>N</i>-donor)bismuthate(III) anions: [Bi<i>X</i>~5~<i>L</i>]^2{-^} (<i>X</i> = Cl, Br; <i>L</i> = pyridine, 4-picoline)
James, Sian C.; Lawson, Yvonne G.; Norman, Nicholas C.; Orpen, A. Guy; Quayle, Michael J.; Acta Crystallographica Section C 56 (2000) 427–429; doi:10.1107/S0108270100000263

data_2010781
_publ_section_title
;
 Salts of two pentahalo(<i>N</i>-donor)bismuthate(III) anions:
 [Bi<i>X</i>~5~<i>L</i>]^2{-^} (<i>X</i> = Cl, Br; <i>L</i> = pyridine,
 4-picoline)
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              427
_journal_page_last               429
_journal_paper_doi               10.1107/S0108270100000263
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C12 H15 N2 )2 [BiBr5 (C6 H7 N)]'
_chemical_formula_moiety         '2C12 H15 N2 + , C6 H7 Bi Br5 N 2- '
_chemical_formula_sum            'C30 H37 Bi Br5 N5'
_chemical_formula_weight         1076.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.789(13)
_cell_length_b                   13.140(8)
_cell_length_c                   19.064(16)
_cell_measurement_reflns_used    272
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     3669(5)
_computing_cell_refinement       'SAINT (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        'SAINT (Siemens, 1995a)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995b)'
_computing_publication_material  'SHELXTL (Siemens, 1995b)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995b)'
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 1?
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method       '\w rotation with narrow frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0000
_diffrn_reflns_av_sigmaI/netI    .0505
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4188
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    10.276
_exptl_absorpt_correction_T_max  .100
_exptl_absorpt_correction_T_min  .097
_exptl_absorpt_correction_type   'multi-scan SADABS: Sheldrick (1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.222
_refine_diff_density_min         -.886
_refine_ls_extinction_coef       .000125(18)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .919
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .919
_refine_ls_R_factor_all          .0451
_refine_ls_R_factor_gt           .0286
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^] where P=[Max(Fo^2^,0)+2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0554
_reflns_number_gt                3306
_reflns_number_total             4188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av1032.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0238P)^2^] where P=[Max(Fo^2^,0)+2Fc^2^]/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0238P)^2^] where P=[Max(Fo^2^,0)+2Fc^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010781