2,2',2'',2'''-[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-(3,6-Dioxaoctane-1,8-diyldinitrilo)tetramethylene]tetrakis(benzimidazolium) tetranitrate
Zhou, Chun-Shan; Hu, Si; Meng, Xiang-Gao; Acta Crystallographica Section E 63 (2007) o2800–o2800; doi:10.1107/S1600536807020764

data_2213875
_publ_section_title
;2,2',2'',2'''-[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-(3,6-Dioxaoctane-1,8-diyldinitrilo)tetramethylene]tetrakis(benzimidazolium)
 tetranitrate
;
_journal_coeditor_code           LH2376
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2800
_journal_page_last               o2800
_journal_paper_doi               10.1107/S1600536807020764
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C38 H44 N10 O2 4+, 4(N O3 -)'
_chemical_formula_moiety         'C38 H44 N10 O2 4+, 4(N O3 -)'
_chemical_formula_sum            'C38 H44 N14 O14'
_chemical_formula_weight         920.87
_chemical_name_systematic
;
2,2',2'',2'''-[N,N,N',N'-(3,6-Dioxaoctane-1,8-
diyldinitrilo)tetramethylene]tetrakis(benzimidazolium) tetranitrate
;
_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                 92.4210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4296(6)
_cell_length_b                   17.6744(12)
_cell_length_c                   14.2790(10)
_cell_measurement_reflns_used    2223
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      19.91
_cell_measurement_theta_min      2.42
_cell_volume                     2125.5(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART  (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23482
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.9749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0647
_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^)+(0.0744P)^2^+0.3238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                2655
_reflns_number_total             4642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2376.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213875
_cod_database_fobs_code          2213875