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_2010782
_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)
;
_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          '(C5 H6 N)2 [BiCl5 (C5 H5 N)]'
_chemical_formula_moiety         '2C5 H6 N + , C5 H5 BiCl5 N 2- '
_chemical_formula_sum            'C15 H17 Bi Cl5 N3'
_chemical_formula_weight         625.55
_chemical_name_systematic
;
 pentachloropyridylbismuthate(III) pyridinium
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.699(2)
_cell_length_b                   14.889(3)
_cell_length_c                   7.408(3)
_cell_measurement_reflns_used    158
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2062.5(10)
_computing_cell_refinement       'SAINT (Siemens, 1995a)'
_computing_data_collection       'SMART (Siemens, 1995a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995b)'
_diffrn_ambient_temperature      173(2)
_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  .0565
_diffrn_reflns_av_sigmaI/netI    .0418
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12283
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    9.199
_exptl_absorpt_correction_T_max  .158
_exptl_absorpt_correction_T_min  .137
_exptl_absorpt_correction_type   'multi-scan (SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         .772
_refine_diff_density_min         -1.003
_refine_ls_extinction_coef       .00194(10)
_refine_ls_extinction_method     'SHELXTL (Siemens, 1995b)'
_refine_ls_goodness_of_fit_all   1.052
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.068
_refine_ls_R_factor_all          .0490
_refine_ls_R_factor_gt           .0298
_refine_ls_shift/esd_mean        .000
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0240P)^2^] where P=Max{(Fo^2^,0)+2Fc^2^)/3}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0578
_refine_ls_wR_factor_ref         .0520
_reflns_number_gt                1956
_reflns_number_total             2459
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1032.cif
_cod_data_source_block           II
_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:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0240P)^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^)+(0.0240P)^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_cell_volume        2062.4(9)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               2010782