Structure, hydrogen bond network and proton conductivity of new benzimidazole compounds with dicarboxylic acids
Pogorzelec-Glaser, Katarzyna; Rachocki, Adam; Ławniczak, Paweł; Pietraszko, Adam; Pawlaczyk, Czesław; Hilczer, Bożena; Pugaczowa-Michalska, Maria; CrystEngComm 15 (2013) 1950–; doi:10.1039/c2ce26571k

data_7209216
_publ_section_title
;
 Structure, hydrogen bond network and proton conductivity of new
 benzimidazole compounds with dicarboxylic acids
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1950
_journal_paper_doi               10.1039/c2ce26571k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C21 H24 N4 O4'
_chemical_formula_weight         396.44
_chemical_name_common            'Benzimidazole salt of pimelic acid'
_chemical_name_systematic
;
?
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.285(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.8194(2)
_cell_length_b                   22.0856(7)
_cell_length_c                   16.1980(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2081.82(12)
_computing_cell_refinement       'CRYSALISPRO v171.33.42'
_computing_data_collection       'CRYSALISPRO v171.33.42'
_computing_data_reduction        'CRYSALISPRO v171.33.42'
_computing_molecular_graphics    'DIAMOND 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  ' XCALIBUR OXFORD DIFFRACTION'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24371
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         4.40
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.01423
_exptl_absorpt_correction_T_min  0.99116
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CRYSALISPRO v171.33.42'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.00672(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                2808
_reflns_number_total             5219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26571k.txt
_cod_data_source_block           bpf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'NUMERICAL'
changed to 'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2081.84(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7209216