4-(4,6-Diméthylpyrid-2-yl)-5-éthyl-3-phényl-4<i>H</i>-1,2,4-triazole
Rodier, N.; Robert-Piessard, S.; Robert, J.-M.; Baut, G. Le.; Acta Crystallographica Section C 50 (1994) 955–957; doi:10.1107/S0108270193010339

data_2009804
_publ_section_title
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 4-(4,6-Dim\'ethylpyrid-2-yl)-5-\'ethyl-3-ph\'enyl-4<i>H</i>-1,2,4-triazole
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              955
_journal_page_last               957
_journal_paper_doi               10.1107/S0108270193010339
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C17 H18 N4'
_chemical_formula_weight         278.36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.883(5)
_cell_length_b                   6.1671(8)
_cell_length_c                   13.087(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      47.31
_cell_measurement_theta_min      14.48
_cell_volume                     1524.0(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1510
_diffrn_reflns_theta_max         70
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blanche
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_description       ' approximativement parall\'el\'epip\'edique'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.21(5)
_refine_diff_density_min         -0.17(5)
_refine_ls_extinction_coef       'g = 5(1)x10^-7^'
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1167
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/({[F^2^ + 2F\s(F)]^1/2^ - F}^2^ + 3.5)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1167
_reflns_number_total             1510
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            pa1067.cif
_cod_data_source_block           pa1067_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/({[F^2^ + 2F\s(F)]^1/2^ -
F}^2^ + 3.5)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/({[F^2^ + 2F\s(F)]^1/2^ - F}^2^ + 3.5)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1524.0(8)
_cod_database_code               2009804