2-{[<i>N</i>-(Pyridinium-2-ylmethyl)-<i>N</i>-(pyridin-2-ylmethyl)amino]methyl}-1-(pyridin-2-ylmethyl)pyridinium diperchlorate
L. Mihiri D. Ariyananda; Richard E. Norman; Acta Crystallographica Section E 61 (2005) o2679–o2681; doi:10.1107/S1600536805022828

data_2206421
_publ_section_title
;2-{[<i>N</i>-(Pyridinium-2-ylmethyl)-<i>N</i>-(pyridin-2-ylmethyl)amino]methyl}-1-(pyridin-2-ylmethyl)pyridinium
 diperchlorate
;
_journal_coeditor_code           FL6176
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2679
_journal_page_last               o2681
_journal_paper_doi               10.1107/S1600536805022828
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C24 H25 N5 2+, 2Cl O4 -'
_chemical_formula_moiety         'C24 H25 N5 2+, 2Cl O4 -'
_chemical_formula_sum            'C24 H25 Cl2 N5 O8'
_chemical_formula_weight         582.40
_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                 108.0650(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9313(2)
_cell_length_b                   10.9888(2)
_cell_length_c                   18.1280(4)
_cell_measurement_reflns_used    8603
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.0
_cell_measurement_theta_min      2.5
_cell_volume                     2638.38(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'program (reference)?'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement
'TEXSAN for Windows (Molecular Structure Corporation, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device
'Nonius KappaCCD (with an Oxford Cryosystems Cryostream cooler)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.05450
_diffrn_reflns_av_sigmaI/netI    0.135
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48722
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        32.05
_diffrn_reflns_theta_max         32.05
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK: Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.565
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.93605
_refine_ls_goodness_of_fit_ref   1.0343
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.003025|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.2029
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                4740
_reflns_number_total             9091
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6176.cif
_cod_data_source_block           I
_cod_original_cell_volume        2638.38(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24 H25 Cl2 N5 O8 '
_cod_database_code               2206421
_cod_database_fobs_code          2206421