3,3'-Bis(3-cyanopropyl)-1,1'-propylenedi(benzimidazolium) dichloride dihydrate
Mehmet Akkurt; Sema Öztürk; Hasan Küçükbay; Naíf Okuyucu; Hoong-Kun Fun; Acta Crystallographica Section E 59 (2003) o786–o788; doi:10.1107/S1600536803009851

data_2202139
_publ_section_title
;
 3,3'-Bis(3-cyanopropyl)-1,1'-propylenedi(benzimidazolium) dichloride
 dihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o786
_journal_page_last               o788
_journal_paper_doi               10.1107/S1600536803009851
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C25 H28 N6 2+, 2Cl 1-, 2H2 O'
_chemical_formula_moiety         'C25 H28 N6 2+, 2Cl 1-, 2H2 O'
_chemical_formula_sum            'C25 H32 Cl2 N6 O2'
_chemical_formula_weight         519.47
_chemical_name_systematic
;
3,3'-Bis(3-cyanopropyl)-1,1'-propylenedi(benzimidazolium) dichloride dihyrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                71.698(3)
_cell_angle_beta                 75.434(3)
_cell_angle_gamma                63.279(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5530(17)
_cell_length_b                   11.0533(18)
_cell_length_c                   13.494(2)
_cell_measurement_reflns_used    8119
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.35
_cell_volume                     1323.5(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 1990) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8119
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0902P)^2^+0.219P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                4561
_reflns_number_total             6112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6244.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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               2202139