1:2 Complexes of chloranilic acid with pyrazole and imidazole, and the acetonitrile solvate of a 1:1 complex with imidazole
Ishida, Hiroyuki; Kashino, Setsuo; Acta Crystallographica Section C 57 (2001) 476–479; doi:10.1107/S0108270101000944

data_2011866
_publ_section_title
;
 1:2 Complexes of chloranilic acid with pyrazole and imidazole, and the
 acetonitrile solvate of a 1:1 complex with imidazole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              476
_journal_page_last               479
_journal_paper_doi               10.1107/S0108270101000944
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         '2C3 H5 N2 1+, C6 Cl2 O4 2-'
_chemical_formula_sum            'C12 H10 Cl2 N4 O4'
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_cell_angle_beta                 101.10(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.547(2)
_cell_length_b                   8.1565(15)
_cell_length_c                   11.750(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      10.7
_cell_volume                     709.8(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1990)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997-1999)'
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_exptl_crystal_density_meas      ?
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_refine_ls_structure_factor_coef Fsqd
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_refine_ls_wR_factor_all         .079
_refine_ls_wR_factor_ref         .073
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_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            de1164.cif
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_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 
;
_cod_original_cell_volume        709.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H10 Cl2 N4 O4 '
_cod_database_code               2011866