Crystal structure of 1-(1-methyl-1<i>H</i>-imidazol-2-yl)-4-phenyl-1<i>H</i>-1,2,3-triazole dihydrate
Haslinger, Simone; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig; Acta Crystallographica Section E 71 (2015) o945–o946; doi:10.1107/S2056989015020721

data_2241307
_publ_section_title
;
 Crystal structure of
 1-(1-methyl-1<i>H</i>-imidazol-2-yl)-4-phenyl-1<i>H</i>-1,2,3-triazole
 dihydrate
;
_journal_coeditor_code           HB7534
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o945
_journal_page_last               o946
_journal_paper_doi               10.1107/S2056989015020721
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H11 N5, 2H2 O'
_chemical_formula_moiety         'C12 H11 N5, 2(H2 O)'
_chemical_formula_sum            'C12 H15 N5 O2'
_chemical_formula_weight         261.29
_chemical_name_systematic
;
1-(1-Methyl-1<i>H</i>-imidazol-2-yl)-4-phenyl-1<i>H</i>-1,2,3-triazole dihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8585(9)
_cell_length_b                   4.7884(2)
_cell_length_c                   14.4285(6)
_cell_measurement_reflns_used    18840
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.0
_cell_volume                     1302.92(10)
_computing_cell_refinement
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 9.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6624
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.160
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.152
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick 2015)
;
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0315P)^2^+0.2291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                1878
_reflns_number_total             2277
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7534sup1.cif
_cod_data_source_block           I
_cod_database_code               2241307
_cod_database_fobs_code          2241307
_shelx_hkl_checksum              12013
_shelx_res_checksum              71375