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_7051846
_publ_section_title
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 The clash of the synthons: crystal structures of
 benzimidazole--alcohol--carboxylic acids
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_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_absolute_configuration syn
_chemical_formula_moiety         'C10 H10 N2 O4, 2(H2 O)'
_chemical_formula_sum            'C10 H14 N2 O6'
_chemical_formula_weight         258.3
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   6.8790(3)
_cell_length_b                   10.3028(7)
_cell_length_c                   15.9544(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.1
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_cell_volume                     1130.74(11)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
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_computing_molecular_graphics    xtal_gx3
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_diffrn_measurement_method       \f
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_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
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_diffrn_reflns_theta_full        29.1
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_exptl_absorpt_coefficient_mu    .127
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_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
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_refine_diff_density_max         .41
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_refine_ls_abs_structure_details Flack_xabs_not_refined
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_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .032
_reflns_Friedel_coverage         .86
_reflns_number_gt                2140
_reflns_number_total             3041
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b717018a.txt
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_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               7051846