1,1'-[(2,3,3a,4,5,6,7,7a-Octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole)
Rivera, Augusto; Pacheco, Dency José; Ríos-Motta, Jaime; Pojarová, Michaela; Dušek, Michal; Acta Crystallographica Section E 67 (2011) o3071–; doi:10.1107/S160053681104044X

data_2232150
_publ_section_title
;
 1,1'-[(2,3,3a,4,5,6,7,7a-Octahydro-1<i>H</i>-1,3-benzimidazole-1,3-diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole)
;
_journal_coeditor_code           BH2381
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3071
_journal_paper_doi               10.1107/S160053681104044X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H24 N8'
_chemical_formula_moiety         'C21 H24 N8'
_chemical_formula_sum            'C21 H24 N8'
_chemical_formula_weight         388.48
_chemical_melting_point          424
_chemical_name_systematic
;
1,1'-[(2,3,3a,4,5,6,7,7a-Octahydro-1<i>H</i>-1,3-benzimidazole-1,3-
diyl)bis(methylene)]bis(1<i>H</i>-benzotriazole)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9474(2)
_cell_length_b                   5.94060(10)
_cell_length_c                   27.3861(4)
_cell_measurement_reflns_used    13493
_cell_measurement_temperature    119.9
_cell_measurement_theta_min      3.2251
_cell_volume                     1943.50(5)
_computing_cell_refinement       'Crysalis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'Crysalis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'Crysalis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      119.9
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Atlas Gemini ultra'
_diffrn_measurement_method
;
Rotation method data acquisition using \w
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1719
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            37999
_diffrn_reflns_theta_full        67.12
_diffrn_reflns_theta_max         67.12
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3131
_exptl_crystal_size_mid          0.1775
_exptl_crystal_size_min          0.1046
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0756P)^2^+0.4705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2990
_reflns_number_total             3461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2381.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232150
_cod_database_fobs_code          2232150