Bis(1-acetonylpyridinium) pyridinium hexaiodobismuth(III)
Peng, Ying; Lu, Shaofang; Wu, Daxu; Wu, Qiangjin; Huang, Jianquan; Acta Crystallographica Section C 56 (2000) e183–e184; doi:10.1107/S0108270100005230

data_2010965
_publ_section_title
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 Bis(1-acetonylpyridinium) pyridinium hexaiodobismuth(III)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e183
_journal_page_last               e184
_journal_paper_doi               10.1107/S0108270100005230
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '2(C8 H10 N O) (C5 H6 N) [Bi I6]'
_chemical_formula_moiety         '2(C8 H10 N O), C5 H6 N, Bi I6'
_chemical_formula_sum            'C21 H26 Bi I6 N3 O2'
_chemical_formula_weight         1322.83
_chemical_name_systematic
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Bis(acetonylpyridine) pyridinium hexaiodo-bismuth(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           SHELXTL-5
_cell_angle_alpha                90.00
_cell_angle_beta                 108.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.675(2)
_cell_length_b                   11.083(2)
_cell_length_c                   15.195(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.94
_cell_measurement_theta_min      7.95
_cell_volume                     1707.9(6)
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3358
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        3.4
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.605
_exptl_absorpt_correction_T_max  .346
_exptl_absorpt_correction_T_min  .261
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .10
_refine_diff_density_max         .94
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3358
_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .091
_reflns_number_gt                2264
_reflns_number_total             3358
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0197.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010965
_cod_database_fobs_code          2010965