4-(4-Hydroxybenzylideneamino)-4<i>H</i>-1,2,4-triazole hemihydrate
Zhu, Dun-Ru; Xu, Yan; Liu, Yong-Jiang; Song, You; Zhang, Yong; You, Xiao-Zeng; Acta Crystallographica Section C 56 (2000) 242–243; doi:10.1107/S0108270199014572

data_2010645
_publ_section_title
;
 4-(4-Hydroxybenzylideneamino)-4<i>H</i>-1,2,4-triazole hemihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              242
_journal_page_last               243
_journal_paper_doi               10.1107/S0108270199014572
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C9 H8 N4 O, 0.5H2 O'
_chemical_formula_sum            'C9 H9 N4 O1.5'
_chemical_formula_weight         197.20
_chemical_name_systematic
;
4-[(4-Hydroxybenzylidene)amino]-1,2,4-triazole Hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 119.483(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.134(2)
_cell_length_b                   12.491(2)
_cell_length_c                   12.063(2)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      9.01
_cell_measurement_theta_min      5.22
_cell_volume                     1853.9(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0207
_diffrn_reflns_av_sigmaI/netI    .0338
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2043
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        5.84
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .102
_exptl_absorpt_correction_T_max  .9679
_exptl_absorpt_correction_T_min  .9537
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .20
_refine_diff_density_max         .284
_refine_diff_density_min         -.213
_refine_ls_extinction_coef       .0022(6)
_refine_ls_extinction_method     'SHELXLTL  (Siemens, 1995)'
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1637
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.243
_refine_ls_restrained_S_obs      1.345
_refine_ls_R_factor_all          .0874
_refine_ls_R_factor_gt           .0567
_refine_ls_shift/esd_mean        .001
_refine_ls_shift/su_max          -.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0851P)^2^+1.2289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1847
_refine_ls_wR_factor_ref         .1554
_reflns_number_gt                1100
_reflns_number_total             1642
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1438.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0851P)^2^+1.2289P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0851P)^2^+1.2289P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1854.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C9 H9 N4 O1.50'
_cod_database_code               2010645