Bis(7,10-dichloro-2-methoxybenzo[<i>b</i>][1,5]naphthyridinium) chloride perchlorate
Wei Wang; Acta Crystallographica Section E 63 (2007) o3430–o3430; doi:10.1107/S1600536807033193

data_2214753
_publ_section_title
;
 Bis(7,10-dichloro-2-methoxybenzo[<i>b</i>][1,5]naphthyridinium)
 chloride perchlorate
;
_journal_coeditor_code           IM2024
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3430
_journal_page_last               o3430
_journal_paper_doi               10.1107/S1600536807033193
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2C13 H9 Cl2 N2 O + , Cl- , Cl O4 -'
_chemical_formula_moiety         '2C13 H9 Cl2 N2 O + , Cl- , Cl O4 -'
_chemical_formula_sum            'C26 H18 Cl6 N4 O6'
_chemical_formula_weight         695.14
_chemical_name_systematic
;
Bis(7,10-dichloro-2-methoxybenzo[<i>b</i>][1,5]naphthyridinium) chloride
perchlorate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.511(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9440(10)
_cell_length_b                   33.972(5)
_cell_length_c                   11.292(2)
_cell_measurement_reflns_used    2483
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.83
_cell_measurement_theta_min      2.61
_cell_volume                     2906.2(8)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15872
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0516
_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^)+(0.05P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                4631
_reflns_number_total             5707
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            im2024.cif
_cod_data_source_block           I
_cod_original_cell_volume        2905.9(7)
_cod_original_sg_symbol_H-M      'P 21/n  '
_cod_database_code               2214753
_cod_database_fobs_code          2214753