Molecular co-crystals of carboxylic acids. 16. 1:1 Adduct of 3-nitrobenzoic acid with 3-amino-1<i>H</i>-1,2,4-triazole
Lynch, D. E.; Smith, G.; Byriel, K. A.; Kennard, C. H. L.; Acta Crystallographica Section C 50 (1994) 1291–1294; doi:10.1107/S0108270193012260

data_2009968
_publ_section_title
;
 Molecular co-crystals of carboxylic acids. 16. 1:1 Adduct of
 3-nitrobenzoic acid with 3-amino-1<i>H</i>-1,2,4-triazole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1291
_journal_page_last               1294
_journal_paper_doi               10.1107/S0108270193012260
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C2 H5 N4,C7 H4 N1 O4'
_chemical_formula_sum            'C9 H9 N5 O4'
_chemical_formula_weight         251.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 100.39(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.316(5)
_cell_length_b                   11.1920(10)
_cell_length_c                   14.935(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2189.3(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4248
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -2.6
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.12
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.14
_refine_diff_density_min         -0.23
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     397
_refine_ls_number_reflns         2319
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F~o~) + 1.3910^-3^(F~o~)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2319
_reflns_number_total             3838
_reflns_observed_criterion       I>2.5\s(I~o~)
_cod_data_source_file            hl1044.cif
_cod_data_source_block           hl1044_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F~o~) +
1.3910^-3^(F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~) + 1.3910^-3^(F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2189(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009968