Benzimidazole-based anion receptors: tautomeric switching and selectivity.
Gale, Philip A.; Hiscock, Jennifer R.; Lalaoui, Noémie; Light, Mark E.; Wells, Neil J.; Wenzel, Marco; Organic & biomolecular chemistry 10 (2012) 5909–5915; doi:10.1039/c1ob06800h

data_7152445
_publ_section_title
;
 Benzimidazole-based anion receptors: tautomeric switching and
 selectivity.
;
_journal_issue                   30
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5909
_journal_page_last               5915
_journal_paper_doi               10.1039/c1ob06800h
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C17 H16 N6 O, 2.5(H2 O)'
_chemical_formula_sum            'C17 H21 N6 O3.5'
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 119.114(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.489(5)
_cell_length_b                   7.2109(11)
_cell_length_c                   18.264(3)
_cell_measurement_temperature    120(2)
_cell_volume                     3393.0(10)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r10 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r10 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r10 (Rigaku, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9118
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear-SM Expert 2.0 r10 (Rigaku, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platlet
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.3
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.750
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     260
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0726P)^2^+7.9703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                3143
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1ob06800h.txt
_cod_data_source_block           2011jh1118
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2018-02-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        3392.9(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_moiety     '2(C17 H16 N6 O), 5(H2 O)'
_cod_original_formula_sum        'C34 H42 N12 O7'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     730.8
_cod_database_code               7152445