1-Benzyl-2-(2,6-dichloroanilinomethyl)-1<i>H</i>-benzimidazole
Kendi, Engin; Özbey, Süheyla; Tunçbilek, Meral; Göker, Hakan; Acta Crystallographica Section C 54 (1998) 854–856; doi:10.1107/S0108270197019331

data_2007295
_publ_section_title
;
 1-Benzyl-2-(2,6-dichloroanilinomethyl)-1<i>H</i>-benzimidazole
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              854
_journal_page_last               856
_journal_paper_doi               10.1107/S0108270197019331
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C21 H17 Cl2 N3'
_chemical_formula_weight         382.291
_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_type_scat_source           'Int TabIV'
_cell_angle_alpha                90
_cell_angle_beta                 102.470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2662(13)
_cell_length_b                   9.8162(10)
_cell_length_c                   17.2773(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1865.6(4)
_computing_data_collection       'CAD-4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    MolEN
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4146
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3610
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.080
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.71
_refine_ls_hydrogen_treatment    'H atoms riding (see text)'
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2456
_refine_ls_R_factor_obs          .0336
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/ [\s^2^(F) + (0.02F)^2^ + 1.00]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0390
_reflns_number_observed          2456
_reflns_number_total             3782
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1518.cif
_cod_data_source_block           ab1518
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
w = 1/ [\s^2^(F) + (0.02F)^2^ + 1.00]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/ [\s^2^(F) + (0.02F)^2^ + 1.00]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     ' -P 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007295