The clash of the synthons: crystal structures of benzimidazole–alcohol–carboxylic acids
Delval, Franck; Spyratou, Alexandra; Verdan, Simon; Bernardinelli, Gerald; Williams, Alan F.; New Journal of Chemistry 32 (2008) 1394–; doi:10.1039/b717018a

data_7051841
_publ_section_title
;
 The clash of the synthons: crystal structures of
 benzimidazole--alcohol--carboxylic acids
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1394
_journal_paper_doi               10.1039/b717018a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         'C16 H16 N4 O2 , C2 H6 O , H2 O , 2(Cl)'
_chemical_formula_sum            'C18 H24 Cl2 N4 O4'
_chemical_formula_weight         431.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2007-09-10
_cell_angle_alpha                84.534(9)
_cell_angle_beta                 84.929(9)
_cell_angle_gamma                71.783(8)
_cell_formula_units_Z            2
_cell_length_a                   8.0790(5)
_cell_length_b                   8.2010(6)
_cell_length_c                   16.3774(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      3.6
_cell_volume                     1024.05(14)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
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_computing_structure_solution    SIR97
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_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        28.5
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_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .35
_exptl_absorpt_correction_T_max  .9689
_exptl_absorpt_correction_T_min  .9219
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .11
_refine_diff_density_max         .563
_refine_diff_density_min         -.61
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.45(2)
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_refine_ls_R_factor_gt           .036
_refine_ls_shift/su_max          .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0002(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .036
_reflns_number_gt                3326
_reflns_number_total             5049
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b717018a.txt
_cod_data_source_block           verdan-2
_cod_depositor_comments
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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 
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_cod_database_code               7051841