Conformational effects in molecular tectons containing protonated benzimidazole cations
Anita Kübel-Pollak; Craig J. Matthews; Simon Verdan; Bernard Bocquet; Xavier Melich; Alan F. Williams; Francine Lavergnat; Pierre-Yves Morgantini; Gérald Bernardinelli; New Journal of Chemistry 30 (2006) 851–; doi:10.1039/b602468h

data_7052271
_publ_section_title
;
 Conformational effects in molecular tectons containing protonated
 benzimidazole cations
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              851
_journal_paper_doi               10.1039/b602468h
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C30 H33 N6 , Br3 , (H2 O)4'
_chemical_formula_sum            'C30 H41 Br3 N6 O4'
_chemical_formula_weight         789.5
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2005-10-10
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2005-12-05
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   16.6939(9)
_cell_length_b                   16.6939(9)
_cell_length_c                   20.5208(11)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.55
_cell_volume                     4952.7(5)
_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_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .087
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22725
_diffrn_reflns_theta_full        28.0
_diffrn_reflns_theta_max         28.0
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.71
_exptl_absorpt_correction_T_max  .6807
_exptl_absorpt_correction_T_min  .504
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .11
_refine_diff_density_max         .783
_refine_diff_density_min         -.849
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12(2)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1598
_refine_ls_R_factor_gt           .028
_refine_ls_shift/su_max          .006
_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         .028
_reflns_number_gt                1505
_reflns_number_total             2665
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b602468h.txt
_cod_data_source_block           5bH3
_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_sg_symbol_H-M      'R -3'
_cod_database_code               7052271