#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009804
loop_
_publ_author_name
'Rodier, N.'
'Robert-Piessard, S.'
'Robert, J.-M.'
'Baut, G. Le.'
_publ_section_title
;
 4-(4,6-Diméthylpyrid-2-yl)-5-éthyl-3-phényl-4H-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       θ/2θ
_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 parallélépipédique'
_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/({[F² + 2Fσ(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
;
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 
;
_cod_original_cell_volume        1524.0(8)
_cod_database_code               2009804
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N(1) .8154(2) .2242(7) .4982(4)
C(2) .8425(2) .0524(8) .5450(4)
C(3) .8046(3) -.0963(9) .5989(4)
C(4) .7314(3) -.0710(9) .6057(7)
C(5) .7023(3) .1090(10) .5566(5)
C(6) .7451(2) .2500(9) .5026(4)
N(7) .9180(2) .0331(7) .5386(4)
C(8) .9678(2) .1650(8) .5838(4)
N(9) 1.0310(2) .1155(7) .5521(4)
N(10) 1.0238(2) -.0589(7) .4852(4)
C(11) .9559(3) -.1031(8) .4766(4)
C(12) .9523(2) .3371(8) .6583(4)
C(13) .9914(3) .5274(9) .6557(5)
C(14) .9819(3) .6867(9) .7284(6)
C(15) .9313(3) .6620(10) .8055(5)
C(16) .8910(3) .4710(10) .8077(5)
C(17) .9017(3) .3092(9) .7342(5)
C(18) .9244(3) -.2760(10) .4131(5)
C(19) .8812(3) -.1920(10) .3238(5)
C(20) .6861(3) -.2310(10) .6652(5)
C(21) .7152(3) .4390(10) .4419(6)
H(3) .827 -.220 .628
H(5) .650 .157 .550
H(13) 1.026 .550 .604
H(14) .998 .843 .723
H(15) .924 .773 .856
H(16) .864 .432 .874
H(17) .875 .179 .737
H(18) .894 -.361 .456
H(18') .961 -.363 .387
H(19) .868 -.309 .281
H(19') .839 -.124 .350
H(19") .907 -.090 .286
H(20) .668 -.187 .727
H(20') .651 -.249 .600
H(20") .715 -.311 .697
H(21) .731 .581 .466
H(21') .723 .414 .366
H(21") .664 .463 .479
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) N(1) C(6) 117.3(4) yes
N(1) C(2) C(3) 125.1(4) yes
N(1) C(2) N(7) 115.1(4) yes
C(3) C(2) N(7) 119.8(5) yes
C(2) C(3) C(4) 118.6(5) yes
C(3) C(4) C(5) 116.7(5) yes
C(3) C(4) C(20) 121.2(5) yes
C(5) C(4) C(20) 122.1(5) yes
C(4) C(5) C(6) 120.5(5) yes
N(1) C(6) C(5) 121.8(5) yes
N(1) C(6) C(21) 115.9(5) yes
C(5) C(6) C(21) 122.3(4) yes
C(2) N(7) C(8) 127.2(4) yes
C(2) N(7) C(11) 127.2(4) yes
C(8) N(7) C(11) 105.1(4) yes
N(7) C(8) N(9) 110.5(4) yes
N(7) C(8) C(12) 125.2(4) yes
N(9) C(8) C(12) 124.3(4) yes
C(8) N(9) N(10) 107.1(4) yes
N(9) N(10) C(11) 107.9(4) yes
N(7) C(11) N(10) 109.3(4) yes
N(7) C(11) C(18) 124.5(4) yes
N(10) C(11) C(18) 126.1(5) yes
C(8) C(12) C(13) 119.2(5) yes
C(8) C(12) C(17) 121.4(5) yes
C(13) C(12) C(17) 119.3(5) yes
C(12) C(13) C(14) 121.1(5) yes
C(13) C(14) C(15) 120.7(5) yes
C(14) C(15) C(16) 118.4(6) yes
C(15) C(16) C(17) 120.4(6) yes
C(12) C(17) C(16) 120.2(5) yes
C(11) C(18) C(19) 113.8(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.326(7) yes
N(1) C(6) 1.338(6) yes
C(2) C(3) 1.360(7) yes
C(2) N(7) 1.434(6) yes
C(3) C(4) 1.395(7) yes
C(4) C(5) 1.395(8) yes
C(4) C(20) 1.520(9) yes
C(5) C(6) 1.381(8) yes
C(6) C(21) 1.518(9) yes
N(7) C(8) 1.377(6) yes
N(7) C(11) 1.369(7) yes
C(8) N(9) 1.300(6) yes
C(8) C(12) 1.471(7) yes
N(9) N(10) 1.393(6) yes
N(10) C(11) 1.317(6) yes
C(11) C(18) 1.478(8) yes
C(12) C(13) 1.387(8) yes
C(12) C(17) 1.390(8) yes
C(13) C(14) 1.379(9) yes
C(14) C(15) 1.398(9) yes
C(15) C(16) 1.404(9) yes
C(16) C(17) 1.399(9) yes
C(18) C(19) 1.516(9) yes
C(3) H(3) 0.96 no
C(5) H(5) 1.03 no
C(13) H(13) 0.94 no
C(14) H(14) 1.02 no
C(15) H(15) 0.95 no
C(16) H(16) 1.04 no
C(17) H(17) 0.95 no
C(18) H(18) 0.96 no
C(18) H(18') 0.93 no
C(19) H(19) 0.95 no
C(19) H(19') 0.96 no
C(19) H(19") 0.94 no
C(20) H(20) 0.92 no
C(20) H(20') 1.09 no
C(20) H(20") 0.85 no
C(21) H(21) 0.98 no
C(21) H(21') 1.02 no
C(21) H(21") 1.09 no
