2-[(1<i>H</i>-Benzimidazol-2-yl)iminomethyl]-4,6-dibromophenol ethanol hemisolvate
Liu, Jie; Liu, Zheng; Yuan, Shuai; Acta Crystallographica Section E 69 (2013) o362–; doi:10.1107/S1600536813002031

data_2237448
_publ_section_title
;
 2-[(1<i>H</i>-Benzimidazol-2-yl)iminomethyl]-4,6-dibromophenol ethanol
 hemisolvate
;
_journal_coeditor_code           BH2461
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o362
_journal_paper_doi               10.1107/S1600536813002031
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H9 Br2 N3 O, 0.5C2 H6 O'
_chemical_formula_moiety         'C14 H9 Br2 N3 O, 0.5(C2 H6 O)'
_chemical_formula_sum            'C30 H24 Br4 N6 O3'
_chemical_formula_weight         836.19
_chemical_name_systematic
;
2-[(1<i>H</i>-Benzimidazol-2-yl)iminomethyl]-4,6-dibromophenol ethanol
hemisolvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.656(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5300(15)
_cell_length_b                   16.8190(14)
_cell_length_c                   13.8491(17)
_cell_measurement_reflns_used    6390
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1182
_cell_measurement_theta_min      2.8374
_cell_volume                     3145.6(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Agilent SuperNova Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19465
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.756
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+1.2028P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                4189
_reflns_number_total             6390
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2461.cif
_cod_data_source_block           I
_cod_original_cell_volume        3145.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237448
_cod_database_fobs_code          2237448