5,12-Dimethylpyrazino[1,2-<i>a</i>:4,5-<i>a</i>']dibenzimidazole-5,12-diium dichloride dihydrate
Han, Jie; Zhao, Ming-gao; Zhang, Jun; Ma, Lan; Fan, Guang; Acta Crystallographica Section E 68 (2012) o3398–; doi:10.1107/S1600536812046594

data_2236982
_publ_section_title
;
 5,12-Dimethylpyrazino[1,2-<i>a</i>:4,5-<i>a</i>']dibenzimidazole-5,12-diium
 dichloride dihydrate
;
_journal_coeditor_code           PK2446
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3398
_journal_paper_doi               10.1107/S1600536812046594
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C18 H18 N4 2+, 2Cl -, 2H2 O'
_chemical_formula_moiety         'C18 H18 N4 2+, 2(Cl -), 2(H2 O)'
_chemical_formula_sum            'C18 H22 Cl2 N4 O2'
_chemical_formula_weight         397.30
_chemical_name_common
;
5,12-Dimethylpyrazino[1,2-<i>a</i>:4,5-<i>a</i>']dibenzimidazole-5,12-diium
dichloride dihydrate
;
_chemical_name_systematic
;
10,20-Dimethyl-3,10,13,20-
tetraazapentacyclo[11.7.0.0^3,11^.0^4,9^.0^14,19^]icosa-
1(20),4(9),5,7,10,14,16,18-octaene-10,20-diium
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.426(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1080(12)
_cell_length_b                   9.0857(14)
_cell_length_c                   12.9188(19)
_cell_measurement_reflns_used    1814
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.52
_cell_volume                     948.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4604
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1681
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.1961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                1371
_reflns_number_total             1681
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2446.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236982
_cod_database_fobs_code          2236982