2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]phenol benzene hemisolvate
Rivera, Augusto; Jiménez-Cruz, Leonardo; Bolte, Michael; Acta Crystallographica Section E 70 (2014) o177–; doi:10.1107/S1600536814000841

data_2239005
_publ_section_title
;
 2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]phenol benzene hemisolvate
;
_journal_coeditor_code           SJ5381
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o177
_journal_paper_doi               10.1107/S1600536814000841
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H12 N2 O, 0.5C6 H6'
_chemical_formula_moiety         'C14 H12 N2 O, 0.5(C6 H6)'
_chemical_formula_sum            'C17 H15 N2 O'
_chemical_formula_weight         263.31
_chemical_name_systematic
;
2-[(1<i>H</i>-Benzimidazol-1-yl)methyl]phenol benzene hemisolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                73.098(8)
_cell_angle_beta                 69.124(8)
_cell_angle_gamma                62.148(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9351(11)
_cell_length_b                   9.3268(10)
_cell_length_c                   9.9579(11)
_cell_measurement_reflns_used    14234
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      3.58
_cell_volume                     677.75(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.847
_diffrn_reflns_theta_min         3.890
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(X-AREA; Stoe & Cie, 2001)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       needle
_exptl_crystal_F_000             278
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0390P)^2^+0.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                2314
_reflns_number_total             2591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5381sup1.cif
_cod_data_source_block           I
_cod_database_code               2239005
_cod_database_fobs_code          2239005
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              36702
_shelxl_version_number           2.013