1-Benzyl-2-[1-(5-methyl-1<i>H</i>-pyrazol-3-yl)-2-phenylethyl]benzimidazole
Mehmet Akkurt; Şerife Pınar; Rachid Bouhfid; Ahmed Moussaif; El-Mokhtar Essassi; Orhan Büyükgüngör; Acta Crystallographica, Section E 61 (2005) o2718–o22719; doi:10.1107/S1600536805023706

data_2206363
_publ_section_title
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1-Benzyl-2-[1-(5-methyl-1<i>H</i>-pyrazol-3-yl)-2-phenylethyl]benzimidazole
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_journal_coeditor_code           BT6704
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o2718
_journal_page_last               o22719
_journal_paper_doi               10.1107/S1600536805023706
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C26 H24 N4'
_chemical_formula_moiety         'C26 H24 N4'
_chemical_formula_sum            'C26 H24 N4'
_chemical_formula_weight         392.49
_chemical_name_systematic
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1-Benzyl-2-[1-(5-methyl-1H-pyrazol-3-yl)-2-phenylethyl]benzimidazole
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.499(5)
_cell_angle_beta                 74.587(5)
_cell_angle_gamma                89.556(5)
_cell_formula_units_Z            2
_cell_length_a                   10.244(5)
_cell_length_b                   10.601(5)
_cell_length_c                   11.404(5)
_cell_measurement_reflns_used    21742
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.22
_cell_volume                     1069.5(9)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_sigmaI/netI    0.1537
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17823
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         2.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.533
_exptl_crystal_size_min          0.470
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.319
_refine_ls_extinction_coef       0.020(5)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0685P)^2^+0.0775P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                3537
_reflns_number_total             4925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6704.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               2206363