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_2011867
_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         'C3 H5 N2 1+, C6 H Cl2 O4 1-, C2 H3 N'
_chemical_formula_sum            'C11 H9 Cl2 N3 O4'
_chemical_formula_weight         318.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.86(2)
_cell_angle_beta                 99.82(2)
_cell_angle_gamma                111.156(16)
_cell_formula_units_Z            2
_cell_length_a                   9.3895(19)
_cell_length_b                   9.628(2)
_cell_length_c                   8.214(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.7
_cell_volume                     671.5(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)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      297
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .02310
_diffrn_reflns_av_sigmaI/netI    .059
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3283
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .499
_exptl_absorpt_correction_T_max  .88
_exptl_absorpt_correction_T_min  .84
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
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_exptl_crystal_size_max          .50
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .062
_refine_ls_R_factor_gt           .052
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00006|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .069
_refine_ls_wR_factor_ref         .063
_reflns_number_gt                2048
_reflns_number_total             3093
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            de1164.cif
_cod_data_source_block           III
_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        671.4(3)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C11 H9 Cl2 N3 O4 '
_cod_database_code               2011867