2,2',2'',2'''-(3,6-Dioxaoctane-1,8-diyldinitrilo)tetrabenzimidazolium tetrakis(perchlorate) dihydrate
Zhou, Chun-Shan; Pei, Ya-Mei; Meng, Xiang-Gao; Acta Crystallographica Section E 63 (2007) o4334–o4335; doi:10.1107/S160053680704980X

data_2216046
_publ_section_title
;
 2,2',2'',2'''-(3,6-Dioxaoctane-1,8-diyldinitrilo)tetrabenzimidazolium
 tetrakis(perchlorate) dihydrate
;
_journal_coeditor_code           LH2522
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4334
_journal_page_last               o4335
_journal_paper_doi               10.1107/S160053680704980X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C38 H44 N10 O2 4+, 4Cl O4 -, 2H2 O'
_chemical_formula_moiety         'C38 H44 N10 O2 4+, 4(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C38 H48 Cl4 N10 O20'
_chemical_formula_weight         1106.66
_chemical_name_systematic
;
2,2',2'',2'''-(3,6-Dioxaoctane-1,8-diyldinitrilo)tetrabenzimidazolium
tetrakis(perchlorate) dihydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   constr
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.2380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6093(7)
_cell_length_b                   17.6593(12)
_cell_length_c                   14.0164(8)
_cell_measurement_reflns_used    2334
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      18.92
_cell_measurement_theta_min      2.37
_cell_volume                     2430.7(3)
_computing_cell_refinement       SAINT+
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT+
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1172
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23871
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.9247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick,1997)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.265
_refine_ls_abs_structure_details 'Flack (1983); 3891 Friedels'
_refine_ls_abs_structure_Flack   0.000(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         8332
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2249
_reflns_number_gt                4522
_reflns_number_total             8332
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2522.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'
_cod_database_code               2216046
_cod_database_fobs_code          2216046