2:1 Complexes of 2-chloro-4-nitrobenzoic acid and 2-chloro-5-nitrobenzoic acid with pyrazine
Ishida, Hiroyuki; Rahman, Bilkish; Kashino, Setsuo; Acta Crystallographica Section C 57 (2001) 876–879; doi:10.1107/S0108270101007016

data_2012066
_publ_section_title
;
 2:1 Complexes of 2-chloro-4-nitrobenzoic acid and
 2-chloro-5-nitrobenzoic acid with pyrazine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              876
_journal_page_last               879
_journal_paper_doi               10.1107/S0108270101007016
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C4 H4 N2, 2C7 H4 Cl N O4'
_chemical_formula_sum            'C18 H12 Cl2 N4 O8'
_chemical_formula_weight         483.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.17(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.293(4)
_cell_length_b                   7.276(2)
_cell_length_c                   13.818(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10.0
_cell_volume                     998.8(7)
_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    'SAPI90 (Fan, 1990)'
_diffrn_ambient_temperature      293
_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'
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_diffrn_reflns_av_R_equivalents  .039
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        1.57
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .382
_exptl_absorpt_correction_T_max  .926
_exptl_absorpt_correction_T_min  .810
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             492
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
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_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .01
_refine_ls_shift/su_mean         .0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .070
_refine_ls_wR_factor_ref         .061
_reflns_number_gt                1268
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_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            bk1601.cif
_cod_data_source_block           II
_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        998.9(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H12 Cl2 N4 O8 '
_cod_database_code               2012066
_cod_database_fobs_code          2012066