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_7050430
_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         '(C17 H18 N4) (Co Cl4)'
_chemical_formula_sum            'C17 H18 Cl4 Co N4'
_chemical_formula_weight         479.1
_chemical_name_systematic
;
1,2-bis(1H-benzimidazolonium-2-yl)propane tetrachlorocobaltate(II)
;
_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'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2001-06-27
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2002-06-07
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.294(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   7.6181(5)
_cell_length_b                   14.6719(7)
_cell_length_c                   18.3996(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      4.6
_cell_volume                     2053.2(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_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_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  .043
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            .214000+05
_diffrn_reflns_theta_max         28.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.37
_exptl_absorpt_correction_T_max  .8354
_exptl_absorpt_correction_T_min  .7362
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .26
_refine_diff_density_max         .415
_refine_diff_density_min         -.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3260
_refine_ls_R_factor_gt           .026
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w==1/[\s^2^(Fo)+0.0001(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .028
_reflns_number_gt                3138
_reflns_number_total             4671
_reflns_threshold_expression     'refl observed if Fo > 4.0 \s(Fo)'
_cod_data_source_file            b207073a.txt
_cod_data_source_block           LICH
_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        2053.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H18 N4 Co Cl4'
_cod_database_code               7050430