4-(1<i>H</i>-1,2,4-Triazol-1-yl)phenol
Foces-Foces, C.; Cabildo, P.; Claramunt, R. M.; Elguero, J.; Acta Crystallographica Section C 55 (1999) 1160–1163; doi:10.1107/S0108270199003558

data_2008656
_publ_section_title
;
 4-(1<i>H</i>-1,2,4-Triazol-1-yl)phenol
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1160
_journal_page_last               1163
_journal_paper_doi               10.1107/S0108270199003558
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C8 H7 N3 O'
_chemical_formula_sum            'C8 H7 N3 O'
_chemical_formula_weight         161.163
_chemical_melting_point          528
_chemical_name_systematic        4-(1H-1,2,4-triazol-1-yl)phenol
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.960(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   18.409(2)
_cell_length_b                   7.2898(6)
_cell_length_c                   5.6649(4)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     757.37(12)
_computing_cell_refinement       'LSUCRE (Appleman, 1994)'
_computing_data_collection       'CRYSOM (Seifert, 1996)'
_computing_data_reduction        'xtal3.2 (Hall et al., 1992)'
_computing_molecular_graphics    xtal3.2
_computing_publication_material  xtal3.2
_computing_structure_refinement  xtal3.2
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Seifert XRD 3000-S'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1657
_diffrn_reflns_reduction_process equatorial_monochr_Lp
_diffrn_reflns_theta_max         67.47
_diffrn_reflns_theta_min         4.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       '5.7(3) \\times 10^2^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   0.903
_refine_ls_goodness_of_fit_obs   0.895
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k/[(A+B Fo)^2^(C+D(sin\q)/\l)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.044
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          1104
_reflns_number_total             1324
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            bm1323.cif
_cod_data_source_block           tzphoh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = k/[(A+B
Fo)^2^(C+D(sin\q)/\l)]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = k/[(A+B Fo)^2^(C+D(sin\q)/\l)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        757.40(10)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008656
_cod_database_fobs_code          2008656