2,2'-(Heptane-1,7-diyl)dibenzimidazolium chloride nitrate monohydrate
Zeng, Jin-Ping; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu; Acta Crystallographica Section E 65 (2009) o620–; doi:10.1107/S1600536809006370

data_2221053
_publ_section_title
;
 2,2'-(Heptane-1,7-diyl)dibenzimidazolium chloride nitrate monohydrate
;
_journal_coeditor_code           EZ2159
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o620
_journal_paper_doi               10.1107/S1600536809006370
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C21 H26 N4 2+, Cl -, N O3 -, H2 O'
_chemical_formula_moiety         'C21 H26 N4 2+, Cl -, N O3 -, H2 O'
_chemical_formula_sum            'C21 H28 Cl N5 O4'
_chemical_formula_weight         449.93
_chemical_name_systematic
;
2,2'-(Heptane-1,7-diyl)dibenzimidazolium chloride nitrate monohydrate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.462(10)
_cell_length_b                   5.102(2)
_cell_length_c                   18.210(7)
_cell_measurement_reflns_used    3986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.66
_cell_volume                     2272.7(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14275
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         2086
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0593
_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^)+(0.0385P)^2^+0.1227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                1619
_reflns_number_total             2086
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2159.cif
_cod_data_source_block           I
_cod_original_cell_volume        2272.5(15)
_cod_database_code               2221053
_cod_database_fobs_code          2221053