<i>N</i>-Methylphenazinium 2,5-dichloro-7,7',8,8'-tetracyanoquinodimethanide
Kazumasa Ueda; Toyonari Sugimoto; Tomoyuki Mochida; Acta Crystallographica Section E 57 (2001) o578–o580; doi:10.1107/S1600536801008753

data_2200497
_publ_section_title
;
 <i>N</i>-Methylphenazinium
 2,5-dichloro-7,7',8,8'-tetracyanoquinodimethanide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o578
_journal_page_last               o580
_journal_paper_doi               10.1107/S1600536801008753
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C13 H11 N2 1+, C12 H2 Cl2 N4 1-'
_chemical_formula_moiety         'C13 H11 N2 1+, C12 H2 Cl2 N4 1-'
_chemical_formula_sum            'C25 H13 Cl2 N6'
_chemical_formula_weight         468.32
_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                 91.0420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2978(3)
_cell_length_b                   14.9895(5)
_cell_length_c                   19.6091(6)
_cell_measurement_reflns_used    15754
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     2144.69(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .9870
_diffrn_measured_fraction_theta_max .9870
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .029
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19531
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .330
_exptl_absorpt_correction_T_max  .968
_exptl_absorpt_correction_T_min  .845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PROCESS-AUTO; Rigaku Corporation, 1998)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .10
_refine_diff_density_max         .20
_refine_diff_density_min         -.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4866
_refine_ls_R_factor_gt           .0419
_refine_ls_shift/su_max          .0053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1219
_reflns_number_gt                3415
_reflns_number_total             4866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6044.cif
_cod_data_source_block           I
_cod_original_cell_volume        2144.70(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200497
_cod_database_fobs_code          2200497