5-Methyl-1-(3-nitrobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
Xiao, Jie; Wang, Wen Xiang; Zhao, Hong; Acta Crystallographica Section E 64 (2008) o2085–; doi:10.1107/S1600536808030584

data_2219768
_publ_section_title
;
 5-Methyl-1-(3-nitrobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylic acid
 monohydrate
;
_journal_coeditor_code           BH2192
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2085
_journal_paper_doi               10.1107/S1600536808030584
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H10 N4 O4, H2 O'
_chemical_formula_moiety         'C11 H10 N4 O4, H2 O'
_chemical_formula_sum            'C11 H12 N4 O5'
_chemical_formula_weight         280.25
_chemical_name_systematic
;
5-Methyl-1-(3-nitrobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylic acid
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                84.88(3)
_cell_angle_beta                 77.70(2)
_cell_angle_gamma                89.38(3)
_cell_formula_units_Z            2
_cell_length_a                   7.1649(14)
_cell_length_b                   8.2064(16)
_cell_length_c                   11.281(2)
_cell_measurement_reflns_used    5670
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.10
_cell_volume                     645.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6749
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2959
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0639
_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^)+(0.0847P)^2^+0.0594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                1824
_reflns_number_total             2959
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2192.cif
_cod_data_source_block           I
_cod_database_code               2219768
_cod_database_fobs_code          2219768