2,6-Bis(imidazol-1-ylmethyl)-4-methylphenol monohydrate
Zhou, Yun-Shu; Shen, Hong; Xu, Gang; Huang, Wei; Gou, Shao-Hua; Acta Crystallographica Section E 62 (2006) o573–o575; doi:10.1107/S1600536806000791

data_2208144
_publ_section_title
;
 2,6-Bis(imidazol-1-ylmethyl)-4-methylphenol monohydrate
;
_journal_coeditor_code           RN6077
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o573
_journal_page_last               o575
_journal_paper_doi               10.1107/S1600536806000791
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H16 N4 O, H2 O'
_chemical_formula_moiety         'C15 H16 N4 O, H2 O'
_chemical_formula_sum            'C15 H18 N4 O2'
_chemical_formula_weight         286.33
_chemical_name_systematic
;
2,6-Bis(imidazol-1-ylmethyl)-4-methylphenol monohydrate
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.460(10)
_cell_angle_beta                 105.340(10)
_cell_angle_gamma                112.330(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8020(10)
_cell_length_b                   9.606(2)
_cell_length_c                   10.648(2)
_cell_measurement_reflns_used    1249
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.52
_cell_volume                     732.0(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\p and \w '
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3699
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9901
_exptl_absorpt_correction_T_min  0.9843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0874P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                1791
_reflns_number_total             2544
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rn6077.cif
_cod_data_source_block           I
_cod_database_code               2208144
_cod_database_fobs_code          2208144