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_7052269
_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         'C22 H26 N4 , Cl4 Mn , H2 O'
_chemical_formula_sum            'C22 H28 Cl4 Mn N4 O'
_chemical_formula_weight         561.3
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2004-02-04
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2005-12-05
_cell_angle_alpha                84.185(10)
_cell_angle_beta                 86.801(10)
_cell_angle_gamma                65.969(9)
_cell_formula_units_Z            2
_cell_length_a                   9.5492(8)
_cell_length_b                   9.8088(9)
_cell_length_c                   14.7179(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.7
_cell_volume                     1252.4(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_measured_fraction_theta_full 1.
_diffrn_measured_fraction_theta_max 1.
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .046
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19221
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .98
_exptl_absorpt_correction_T_max  .9151
_exptl_absorpt_correction_T_min  .8303
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             578
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .11
_refine_diff_density_max         .539
_refine_diff_density_min         -.534
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3557
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .0016
_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         .030
_reflns_number_gt                3418
_reflns_number_total             5601
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b602468h.txt
_cod_data_source_block           3bH2Mn
_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_database_code               7052269