Molecular bricklaying: the protonated benzimidazole moiety as a synthon for crystal engineering
Matthews, Craig J.; Broughton, Vanessa; Bernardinelli, Gérald; Melich, Xavier; Brand, Guy; Willis, Anthony C.; Williams, Alan F.; New Journal of Chemistry 27 (2003) 354–; doi:10.1039/b207073a

data_7050427
_publ_section_title
;
 Molecular bricklaying: the protonated benzimidazole moiety as a
 synthon for crystal engineering
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              354
_journal_paper_doi               10.1039/b207073a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         '(C16 H16 N4) (Co Cl4)'
_chemical_formula_sum            'C16 H16 Cl4 Co N4'
_chemical_formula_weight         461.1
_chemical_name_systematic
;
1,2-bis(1H-benzimidazolonium-2-yl)ethane tetrachlorocobaltate(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2000-11-27
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2002-06-07
_cell_angle_alpha                90.00000
_cell_angle_beta                 104.724(9)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.5048(8)
_cell_length_b                   10.1302(6)
_cell_length_c                   18.3692(13)
_cell_measurement_reflns_used    11725
_cell_measurement_temperature    200
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2.8
_cell_volume                     1890.6(2)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    Multan_87
_diffrn_detector_area_resol_mean 6
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .031
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            .113720+05
_diffrn_reflns_theta_max         25.96
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.48
_exptl_absorpt_correction_T_max  .9212
_exptl_absorpt_correction_T_min  .7893
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .075
_refine_diff_density_max         .465
_refine_diff_density_min         -.312
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.942
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1456
_refine_ls_R_factor_gt           .033
_refine_ls_shift/su_max          .44-4
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w==1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .039
_reflns_number_gt                1415
_reflns_number_total             1765
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b207073a.txt
_cod_data_source_block           XAVI
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1890.6(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7050427