2,2'-{2,11-Bis[(3<i>H</i>-1,3-benzimidazol-1-ium-2-yl)methyl]-5,8-dioxa-2,11-diazadodecane-1,12-diyl}bis(3<i>H</i>-1,3-benzimidazol-1-ium) dichloride diperchlorate methanol disolvate
Qin, Shi-Dong; Feng, Si-Si; Zhang Hong-Mei; Yang, Pin; Zhu, Miao-Li; Acta Crystallographica Section E 61 (2005) o1574–o1576; doi:10.1107/S1600536805013723

data_2206045
_publ_section_title
;2,2'-{2,11-Bis[(3<i>H</i>-1,3-benzimidazol-1-ium-2-yl)methyl]-5,8-dioxa-2,11-diazadodecane-1,12-diyl}bis(3<i>H</i>-1,3-benzimidazol-1-ium)
 dichloride diperchlorate methanol disolvate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1574
_journal_page_last               o1576
_journal_paper_doi               10.1107/S1600536805013723
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C38 H44 N10 O2 4+, 2Cl O4 -, 2Cl -, 2C1 H4 O1'
_chemical_formula_moiety         'C38 H44 N10 O2 4+, 2Cl O4 -, 2Cl -, 2C1 H4 O1'
_chemical_formula_sum            'C40 H52 Cl4 N10 O12'
_chemical_formula_weight         1006.72
_chemical_name_systematic
;
2,2'-{2,11-Bis[(3H-1,3-benzimidazol-1-ium-2-yl)methyl]-5,8-dioxa-
2,11-diazadodecane-1,12-diyl}bis(3H-1,3-benzimidazol-1-ium)
dichloride diperchlorate methanol disolvate
;
_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                 107.328(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.043(2)
_cell_length_b                   12.4625(17)
_cell_length_c                   15.147(2)
_cell_measurement_reflns_used    3280
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.32
_cell_measurement_theta_min      2.36
_cell_volume                     2530.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXL/PC (Sheldrick, 1997)'
_computing_publication_material  SHELXL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.9425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.838
_refine_diff_density_min         -0.396
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4399
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1829P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2489
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                2298
_reflns_number_total             4399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206045
_cod_database_fobs_code          2206045