Pyridinium and 1,2-diazinium salts of chloranilic acid
Ishida, Hiroyuki; Kashino, Setsuo; Acta Crystallographica Section C 55 (1999) 1149–1152; doi:10.1107/S0108270199003777

data_2008698
_publ_section_title
;
 Pyridinium and 1,2-diazinium salts of chloranilic acid
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1149
_journal_page_last               1152
_journal_paper_doi               10.1107/S0108270199003777
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C5 H6 N 1+, C6 H Cl2 O4 1-, H2 O'
_chemical_formula_moiety         'C5 H6 N, C6 H O4 Cl2, H2 O'
_chemical_formula_sum            'C11 H9 Cl2 N O5'
_chemical_formula_weight         306.10
_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                100.89(2)
_cell_angle_beta                 102.54(2)
_cell_angle_gamma                90.260(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5630(10)
_cell_length_b                   9.6570(10)
_cell_length_c                   6.935(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.8
_cell_volume                     613.2(2)
_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'
_computing_structure_refinement  'TEXSAN for Windows'
_computing_structure_solution
;
SIR92 (Altomare et al., 1993) and DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      299
_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  0.022
_diffrn_reflns_av_sigmaI/netI    0.093
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2985
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0.04
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             312.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.33
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.0008
_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         0.058
_refine_ls_wR_factor_ref         0.049
_reflns_number_gt                1577
_reflns_number_total             2817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            oa1082.cif
_cod_data_source_block           1
_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 -1       '
_cod_original_formula_sum        'C11 H9 Cl2 N O5 '
_cod_database_code               2008698