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_7052268
_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)2 , 4Cl , (C2 H3 N)'
_chemical_formula_sum            'C46 H55 Cl4 N9'
_chemical_formula_weight         875.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1999-01-05
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2005-12-05
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.971(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   15.483(3)
_cell_length_b                   12.7050(10)
_cell_length_c                   23.177(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    200
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      15.5
_cell_volume                     4558.5(10)
_computing_cell_refinement       Xtal_latcon
_computing_data_collection       Stoe_Stadi-4
_computing_data_reduction        xtal_REFCAL_LSABS__SORTRF
_computing_molecular_graphics    Xtal_Gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    Multan87
_diffrn_measured_fraction_theta_full 1.
_diffrn_measured_fraction_theta_max 1.
_diffrn_measurement_device_type  Stoe_Stadi-4_4-circle_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  .051
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5679
_diffrn_reflns_theta_full        54
_diffrn_reflns_theta_max         54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  .676566
_exptl_absorpt_correction_T_min  .525229
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'xtal_lsabs (Flack & al. 1992)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .64
_refine_diff_density_min         -.603
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       1860(424)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.25(1)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     533
_refine_ls_number_reflns         3676
_refine_ls_R_factor_gt           .066
_refine_ls_shift/su_max          .00024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2(Fo)+0.0003(Fo^2)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .062
_reflns_number_gt                3676
_reflns_number_total             5515
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b602468h.txt
_cod_data_source_block           3bH2Cl
_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      'P 21/n'
_cod_database_code               7052268