1,1'-(2,5-Dimethyl-1,4-phenylenemethylene)di-1<i>H</i>-imidazole dihydrate
Wang, Wen-Hua; Dou, Wei; You, Zhong-Lu; Liu, Wei-Sheng; Da-Qi Wang; Acta Crystallographica Section E 62 (2006) o1733–o1734; doi:10.1107/S1600536806011706

data_2208878
_publ_section_title
;
 1,1'-(2,5-Dimethyl-1,4-phenylenemethylene)di-1<i>H</i>-imidazole
 dihydrate
;
_journal_coeditor_code           FL2013
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1733
_journal_page_last               o1734
_journal_paper_doi               10.1107/S1600536806011706
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H18 N4, 2H2 O'
_chemical_formula_moiety         'C16 H18 N4, 2H2 O'
_chemical_formula_sum            'C16 H22 N4 O2'
_chemical_formula_weight         302.38
_chemical_name_systematic
;
1,1'-(2,5-Dimethyl-1,4-phenylenemethylene)di-1H-imidazole dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.4080(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.692(9)
_cell_length_b                   5.083(2)
_cell_length_c                   19.068(3)
_cell_measurement_reflns_used    689
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.768
_cell_measurement_theta_min      2.744
_cell_volume                     833.4(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL (Bruker, 2000) or <i>DIAMOND</i> (Brandenburg, 2005)?'
_computing_publication_material  'SHELXTL or SHELXL97?'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3999
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0603
_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^)+(0.1003P)^2^+0.0713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                735
_reflns_number_total             1442
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2013.cif
_cod_data_source_block           I
_cod_original_cell_volume        833.3(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2208878
_cod_database_fobs_code          2208878