4-Nitro-2-(1<i>H</i>-tetrazol-1-yl)phenol
Lyakhov, Alexander S.; Gaponik, Pavel N.; Voitekhovich, Sergei V.; Ivashkevich, Ludmila S.; Kulak, Alexander A.; Acta Crystallographica Section C 57 (2001) 1204–1206; doi:10.1107/S0108270101012100

data_2012236
_publ_section_title
;
 4-Nitro-2-(1<i>H</i>-tetrazol-1-yl)phenol
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1204
_journal_page_last               1206
_journal_paper_doi               10.1107/S0108270101012100
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C7 H5 N5 O3'
_chemical_formula_moiety         'C7 H5 N5 O3'
_chemical_formula_sum            'C7 H5 N5 O3'
_chemical_formula_weight         207.16
_chemical_name_systematic
;
1-(2-hydroxy-5-nitrophenyl)-1H-tetrazole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.43(2)
_cell_angle_beta                 84.17(2)
_cell_angle_gamma                68.42(2)
_cell_formula_units_Z            4
_cell_length_a                   7.116(2)
_cell_length_b                   9.452(2)
_cell_length_c                   13.895(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.8
_cell_measurement_theta_min      12.5
_cell_volume                     864.3(4)
_computing_cell_refinement       'R3m Software'
_computing_data_collection       'R3m Software (Nicolet, 1980)'
_computing_data_reduction        'R3m Software'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nicolet R3m four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0191
_diffrn_reflns_av_sigmaI/netI    .0229
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5619
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        .066
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .129
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          .54
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .252
_refine_diff_density_min         -.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .0599
_refine_ls_R_factor_gt           .0451
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0837P)^2^+0.0881P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1433
_reflns_number_gt                3704
_reflns_number_total             5062
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1080.cif
_cod_data_source_block           I
_cod_database_code               2012236
_cod_database_fobs_code          2012236