1,4-Bis(1<i>H</i>-benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane 4.5-hydrate
Li, Qing-Xiang; Shen, Yun-Jun; Du, Ying; Wang, Zhi-Hua; Acta Crystallographica Section E 62 (2006) o1682–o1684; doi:10.1107/S1600536806011305

data_2208928
_publ_section_title
;
 1,4-Bis(1<i>H</i>-benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane
 4.5-hydrate
;
_journal_coeditor_code           KP2007
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1682
_journal_page_last               o1684
_journal_paper_doi               10.1107/S1600536806011305
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H27 N7, 4.5H2 O'
_chemical_formula_moiety         'C22 H27 N7, 4.5H2 O'
_chemical_formula_sum            'C22 H36 N7 O4.5'
_chemical_formula_weight         470.58
_chemical_name_systematic
;
1,4-Bis(1H-benzimidazol-2-ylmethyl)-1,4,7-triazacyclonone 4.5-hydrate
;
_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                 91.2610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.4815(5)
_cell_length_b                   21.5452(14)
_cell_length_c                   37.968(3)
_cell_measurement_reflns_used    6376
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.15
_cell_volume                     6118.6(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      294(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       '\f annd \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            63905
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         12024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0662
_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^+1.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                7076
_reflns_number_total             12024
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2007.cif
_cod_data_source_block           I
_cod_original_cell_volume        6118.5(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208928
_cod_database_fobs_code          2208928