2,2'-Bi(1<i>H</i>-imidazolium) Dichloride
Bélanger, S.; Beauchamp, A. L.; Acta Crystallographica Section C 52 (1996) 2588–2590; doi:10.1107/S0108270196008098

data_2005472
_publ_section_title
;
 2,2'-Bi(1<i>H</i>-imidazolium) Dichloride
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2588
_journal_page_last               2590
_journal_paper_doi               10.1107/S0108270196008098
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'C6 H6 N4 (2HCl)'
_chemical_formula_iupac          'C6 H8 N4 2+ , 2Cl -'
_chemical_formula_moiety         'C6 H8 Cl2 N4'
_chemical_formula_sum            'C6 H8 Cl2 N4'
_chemical_formula_weight         207.06
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'SHELXL-93 (Sheldrick,1995)'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.40(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.500(2)
_cell_length_b                   10.031(3)
_cell_length_c                   4.910(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      20.00
_cell_volume                     464.0(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
NRC Crystallographic Computer Programs (Ahmed, Hall, Pippy & Huber, 1973)
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976; Gabe, Le Page, Charland, Lee & White, 1989)
;
_computing_publication_material  'SHELXL-93 (Sheldrick, 1995)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan b/P/b'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           'Copper K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1502
_diffrn_reflns_theta_max         69.80
_diffrn_reflns_theta_min         6.44
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_time  30
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    6.05
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.60
_refine_ls_extinction_coef       0.0043(18)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.12
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         -0.03
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0845P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.109
_refine_ls_wR_factor_obs         0.1084
_reflns_number_observed          440
_reflns_number_total             467
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1258.cif
_cod_data_source_block           C6H8Cl2N4
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0845P)^2^] where P=(Fo^2^+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^)+(0.0845P)^2^]
where P=(Fo^2^+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/m'
_cod_database_code               2005472