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_7052270
_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_absolute_configuration ad
_chemical_formula_moiety         '(C27 H27 N6) , Cl3 , (C H4 O)2'
_chemical_formula_sum            'C29 H35 Cl3 N6 O2'
_chemical_formula_weight         606.0
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1999-04-22
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2005-12-05
_cell_angle_alpha                90.00000
_cell_angle_beta                 95.929(7)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.5221(7)
_cell_length_b                   11.8040(10)
_cell_length_c                   14.8840(10)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    200
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      17.5
_cell_volume                     1489.2(2)
_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    multan_87
_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  .04
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3845
_diffrn_reflns_theta_full        54.5
_diffrn_reflns_theta_max         54.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.088
_exptl_absorpt_correction_T_max  .715121
_exptl_absorpt_correction_T_min  .428439
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'xtal_lsabs (Flack & al. 1992)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         .272
_refine_diff_density_min         -.248
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_coef       1811(301)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.47(4)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     386
_refine_ls_number_reflns         3258
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .0002
_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         .049
_reflns_Friedel_coverage         .94
_reflns_number_gt                3258
_reflns_number_total             3624
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b602468h.txt
_cod_data_source_block           5aH3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_mesaured' 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'
_cod_database_code               7052270