Structure of [(C~2~H~5~)~2~NH~2~]~3~BiCl~6~
Jarraya, S.; Salah, A. B.; Daoud, A.; Rothammel, W.; Burzlaff, H.; Acta Crystallographica Section C 49 (1993) 1594–1596; doi:10.1107/S0108270193001283

data_2001370
_publ_section_title
;
 Structure of [(C~2~H~5~)~2~NH~2~]~3~BiCl~6~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1594
_journal_page_last               1596
_journal_paper_doi               10.1107/S0108270193001283
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '3(C4 H12 N1 1+),Bi1 Cl6 3-'
_chemical_formula_sum            'C12 H36 Bi Cl6 N3'
_chemical_formula_weight         644.135
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_type_scat_source
' International Tables for X-ray Crystallography (1974, Vol. IV)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.7507(6)
_cell_length_b                   14.7507(6)
_cell_length_c                   19.3730(10)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      7.6
_cell_volume                     3650.5(3)
_diffrn_measurement_device       'Modified PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a~1~'
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8648
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        '0.95 to 1.09'
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    7.889
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   'CAMEL JOCKEY (modified) (Flack, 1975)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       Irregular
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       126E2(4)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   2.27
_refine_ls_hydrogen_treatment
;H atoms located from difference Fourier map
refxyz (and common displacement factor)
;
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1486
_refine_ls_R_factor_obs          0.0177
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0159
_reflns_number_observed          1486
_reflns_number_total             1486
_reflns_observed_criterion       all
_cod_data_source_file            sh1023.cif
_cod_data_source_block           sh1023_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(F)' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/\s(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        3650.5
_cod_original_formula_sum        'C12 H36 Bi1 Cl6 N3'
_cod_database_code               2001370