4,4'-(Azinodimethylene)dipyridinium chloranilate dichloromethane disolvate
Kennedy, Alan R.; Waterson, Fraser R. N.; Acta Crystallographica Section C 59 (2003) o613–o615; doi:10.1107/S010827010302050X

data_2013554
_publ_section_title
;
 4,4'-(Azinodimethylene)dipyridinium chloranilate dichloromethane
 disolvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o613
_journal_page_last               o615
_journal_paper_doi               10.1107/S010827010302050X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C12 H12 N4 2+, C6 Cl2 O4 2-, 2C H2 Cl2'
_chemical_formula_moiety         'C12 H12 N4 2+, C6 Cl2 O4 2-, 2C H2 Cl2'
_chemical_formula_sum            'C20 H16 Cl6 N4 O4'
_chemical_formula_weight         589.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.918(4)
_cell_angle_beta                 95.556(4)
_cell_angle_gamma                101.534(5)
_cell_formula_units_Z            1
_cell_length_a                   7.6066(9)
_cell_length_b                   8.7846(9)
_cell_length_c                   9.3316(11)
_cell_measurement_reflns_used    2303
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.91
_cell_volume                     596.23(12)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
DENZO (Otwinowski & Minor, 1997); COLLECT (Hooft, 1988)
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97 (Altomare et al., 1999)
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.091
_diffrn_reflns_av_sigmaI/netI    0.143
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8528
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate fragment'
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.136
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.121
_refine_ls_wR_factor_ref         0.151
_reflns_number_gt                1336
_reflns_number_total             2472
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1542.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2013554
_cod_database_fobs_code          2013554