[1-(3-Chlorophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanol hemihydrate
Boechat, Nübia; de Ferreira, Maria; Bastos, Monica M.; Wardell, James L.; Wardell, Solange M. S. V.; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) o2934–o2935; doi:10.1107/S1600536811041560

data_2232284
_publ_section_title
;
 [1-(3-Chlorophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanol hemihydrate
;
_journal_coeditor_code           HB6439
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2934
_journal_page_last               o2935
_journal_paper_doi               10.1107/S1600536811041560
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H8 Cl N3 O, 0.5H2 O'
_chemical_formula_moiety         'C9 H8 Cl N3 O, 0.5(H2 O)'
_chemical_formula_sum            'C9 H9 Cl N3 O1.5'
_chemical_formula_weight         218.64
_chemical_name_systematic
;
[1-(3-Chlorophenyl)-1<i>H</i>-1,2,3-triazol-4-yl]methanol hemihydrate
;
_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                88.818(4)
_cell_angle_beta                 89.901(2)
_cell_angle_gamma                80.493(4)
_cell_formula_units_Z            4
_cell_length_a                   6.0078(4)
_cell_length_b                   7.4897(4)
_cell_length_c                   22.3145(15)
_cell_measurement_reflns_used    19812
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     990.07(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 (Farrugia, 1997), QMol (Gans & Shalloway, 2001) and
DIAMOND
(Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type
'Bruker--Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10830
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.361
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.339
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3909
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+2.5602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                2948
_reflns_number_total             3909
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6439.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C9 H9 Cl1 N3 O1.5'
_cod_database_code               2232284
_cod_database_fobs_code          2232284