4-(1<i>H</i>-Tetrazol-5-yl)benzoic acid monohydrate
Li, Guo-Qing; Wu, A-Qing; Li, Yan; Zheng, Fa-Kun; Guo, Guo-Cong; Acta Crystallographica Section E 64 (2008) o1368–; doi:10.1107/S1600536808019053

data_2218821
_publ_section_title
;
 4-(1<i>H</i>-Tetrazol-5-yl)benzoic acid monohydrate
;
_journal_coeditor_code           SJ2513
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1368
_journal_paper_doi               10.1107/S1600536808019053
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H6 N4 O2, H2 O'
_chemical_formula_moiety         'C8 H6 N4 O2, H2 O'
_chemical_formula_sum            'C8 H8 N4 O3'
_chemical_formula_weight         208.18
_chemical_name_systematic
;
4-(1H-Tetrazol-5-yl)benzoic acid monohydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.914(2)
_cell_length_b                   5.219(2)
_cell_length_c                   34.720(13)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      12
_cell_volume                     890.3(6)
_computing_cell_refinement
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 2002)'
_computing_data_collection
'<i>WinAFC Diffractometer Control Software</i> (Rigaku, 2002)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            3386
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0.2730
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9275
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
'(Psi in <i>WinAFC Diffractometer Control Software</i>; Rigaku 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1270
_reflns_number_total             1576
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2513.cif
_cod_data_source_block           I
_cod_original_cell_volume        890.4(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2218821
_cod_database_fobs_code          2218821