<i>N</i>,<i>N</i>'-Bis(benzimidazol-1-ium-2-ylmethyl)-<i>N</i>,<i>N</i>'-bis(benzimidazol-2-ylmethyl)cyclohexane-1,2-<i>trans</i>-diamine bis(perchlorate) dihydrate
Li, Ji; Meng, Xiang-Gao; Liao, Zhan-Ru; Acta Crystallographica Section E 61 (2005) o3421–o3423; doi:10.1107/S1600536805022865

data_2207026
_publ_section_title
;<i>N</i>,<i>N</i>'-Bis(benzimidazol-1-ium-2-ylmethyl)-<i>N</i>,<i>N</i>'-bis(benzimidazol-2-ylmethyl)cyclohexane-1,2-<i>trans</i>-diamine
 bis(perchlorate) dihydrate
;
_journal_coeditor_code           OB6538
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3421
_journal_page_last               o3423
_journal_paper_doi               10.1107/S1600536805022865
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C38 H40 N10 2+, 2Cl O4 -, 2H2 O'
_chemical_formula_moiety         'C38 H40 N10 2+, 2Cl O4 -, 2H2 O'
_chemical_formula_sum            'C38 H44 Cl2 N10 O10'
_chemical_formula_weight         871.73
_chemical_name_systematic
;
N,N'-Bis(benzimidazol-1-ium-2-ylmethyl)-N,N'-bis(benzimidazol-2-
ylmethyl)cyclohexane-1,2-trans-diamine bis(perchlorate) dihydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   16.4609(10)
_cell_length_b                   17.6108(11)
_cell_length_c                   13.8677(9)
_cell_measurement_reflns_used    5855
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.24
_cell_volume                     4020.1(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19135
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3536
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0915P)^2^+3.4612P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                2954
_reflns_number_total             3536
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6538.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207026
_cod_database_fobs_code          2207026