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_7051842
_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_absolute_configuration rmad
_chemical_formula_moiety         'C16 H16 N4 O , (H2 O)2 , 2Cl'
_chemical_formula_sum            'C16 H20 Cl2 N4 O3'
_chemical_formula_weight         387.3
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.0.1
_audit_creation_date             2006-11-10
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2007-09-19
_cell_angle_alpha                90.00000
_cell_angle_beta                 103.982(12)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   8.5668(9)
_cell_length_b                   12.2524(11)
_cell_length_c                   9.3375(10)
_cell_measurement_reflns_used    6672
_cell_measurement_temperature    220
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.4
_cell_volume                     951.06(17)
_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
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_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  .061
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11939
_diffrn_reflns_theta_full        26.8
_diffrn_reflns_theta_max         26.8
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .363
_exptl_absorpt_correction_T_max  .9665
_exptl_absorpt_correction_T_min  .9416
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .11
_refine_diff_density_max         .825
_refine_diff_density_min         -.508
_refine_ls_abs_structure_details Flack_xabs_refined
_refine_ls_abs_structure_Flack   .03(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.49(2)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2169
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0005(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .042
_reflns_Friedel_coverage         .951
_reflns_number_gt                2169
_reflns_number_total             4114
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b717018a.txt
_cod_data_source_block           verdan-3
_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     'p 2yb'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7051842