1:2 Complexes of chloranilic acid with pyrimidine and pyrazine
Ishida, Hiroyuki; Kashino, Setsuo; Acta Crystallographica Section C 55 (1999) 1714–1717; doi:10.1107/S010827019900709X

data_2009045
_publ_section_title
;
 1:2 Complexes of chloranilic acid with pyrimidine and pyrazine
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1714
_journal_page_last               1717
_journal_paper_doi               10.1107/S010827019900709X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         '2C4 H4 N2, C6 H2 Cl2 O4'
_chemical_formula_sum            'C14 H10 Cl2 N4 O4'
_chemical_formula_weight         369.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.48(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8283(7)
_cell_length_b                   18.514(5)
_cell_length_c                   10.795(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.9
_cell_volume                     762.8(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection
'MSC/AFC Diffractometer Control (Molecular Structure Corporation, 1990)'
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_publication_material  'TEXSAN for Windows'
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;
SIR92 (Altomare et al., 1993)
;
_diffrn_ambient_temperature      296
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
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_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_decay_%        none
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_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type
;
\y scans (North et al., 1968)
;
_exptl_crystal_colour            'dark red'
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
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_exptl_crystal_size_mid          0.15
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_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.092
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                877
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1011.cif
_cod_data_source_block           2
_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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009045