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_7052267
_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         'C18 H20 Cl4 Mn N4'
_chemical_formula_sum            'C18 H20 Cl4 Mn N4'
_chemical_formula_weight         489.1
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             1997-09-04
_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                90.00000
_cell_formula_units_Z            8
_cell_length_a                   16.6400(10)
_cell_length_b                   13.2690(10)
_cell_length_c                   18.7700(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.5
_cell_measurement_theta_min      22.5
_cell_volume                     4144.3(5)
_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     1.5418
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2633
_diffrn_reflns_theta_full        54.9
_diffrn_reflns_theta_max         54.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.015
_exptl_absorpt_correction_T_max  .4876
_exptl_absorpt_correction_T_min  .0663
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'xtal_lsabs (Flack & al. 1992)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .07
_refine_diff_density_max         .567
_refine_diff_density_min         -.596
_refine_ls_extinction_coef       2639(400)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.58(3)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1148
_refine_ls_R_factor_gt           .046
_refine_ls_shift/su_max          .0034
_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         .044
_reflns_number_gt                1148
_reflns_number_total             1325
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b602468h.txt
_cod_data_source_block           1bH2
_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_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C mca'
_cod_database_code               7052267