Imidazolium 2-chloro-4-nitrobenzoate
Ishida, Hiroyuki; Rahman, Bilkish; Kashino, Setsuo; Acta Crystallographica Section E 57 (2001) o744–o745; doi:10.1107/S1600536801011977

data_2200394
_publ_section_title
;
 Imidazolium 2-chloro-4-nitrobenzoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o744
_journal_page_last               o745
_journal_paper_doi               10.1107/S1600536801011977
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C3 H5 N2 1+, C7 H3 Cl N O4 1-'
_chemical_formula_moiety         'C3 H5 N2 1+, C7 H3 Cl N O4 1-'
_chemical_formula_sum            'C10 H8 Cl N3 O4'
_chemical_formula_weight         269.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.998(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.078(2)
_cell_length_b                   5.928(2)
_cell_length_c                   10.7711(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.9
_cell_volume                     572.5(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 (MSC, 1997-1999)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       'Rigaku AFC-5R'
_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  .0141
_diffrn_reflns_av_sigmaI/netI    .0309
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3945
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        -3.35
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .344
_exptl_absorpt_correction_T_max  .934
_exptl_absorpt_correction_T_min  .874
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             276.0
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .192
_refine_diff_density_min         -.229
_refine_ls_abs_structure_details 'Flack, 1983'
_refine_ls_abs_structure_Flack   .02(6)
_refine_ls_extinction_coef       .012(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          .050
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0911P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .076
_reflns_number_gt                2141
_reflns_number_total             2652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6065.cif
_cod_data_source_block           I
_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        572.5(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H8 Cl N3 O4 '
_cod_database_code               2200394
_cod_database_fobs_code          2200394