[1-(2,5-Dichloroanilino)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]methanol
Cunha, Anna C.; Jordão, Alessandro K.; de Souza, Maria C. B. V.; Ferreira, Vitor F.; de Almeida, Maria C. B.; Wardell, James L.; Tiekink, Edward R. T.; IUCrData 1 (2016) x152447–; doi:10.1107/S2414314615024475

data_1542483
_publ_section_title
;
 [1-(2,5-Dichloroanilino)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]methanol
;
_journal_coeditor_code           HB4004
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152447
_journal_paper_doi               10.1107/S2414314615024475
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C10 H10 Cl2 N4 O'
_chemical_formula_moiety         'C10 H10 Cl2 N4 O'
_chemical_formula_sum            'C10 H10 Cl2 N4 O'
_chemical_formula_weight         273.12
_chemical_name_systematic
'[1-(2,5-Dichloroanilino)-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl]methanol'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.276(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1802(5)
_cell_length_b                   7.3646(4)
_cell_length_c                   13.9001(8)
_cell_measurement_reflns_used    2686
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1153.82(11)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12461
_diffrn_reflns_theta_full        27.487
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.993
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.767664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2645
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.5445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                1963
_reflns_number_total             2645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4004sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542483.cif.'
_cod_original_cell_volume        1153.81(11)
_cod_database_code               1542483
_cod_database_fobs_code          1542483
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.917
_shelx_hkl_checksum              82121
_shelx_res_checksum              49155