#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:08:28 +0200 (vie 13 de oct de 2017) $
#$Revision: 201955 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/88/2008825.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_2008825
loop_
_publ_author_name
'Becker, Michael'
'Jansen, Martin'
_publ_section_title
;
 2-Amino-4,6-dimethyl-1,3,5-triazine
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900094
_journal_paper_doi               10.1107/S0108270199099060
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C5 H8 N4'
_chemical_formula_sum            'C5 H8 N4'
_chemical_formula_weight         124.14
_chemical_name_systematic        '[2-Amino-4,6-dimethyl-1,3,5-triazine]'
_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'
_cell_angle_alpha                90.00(2)
_cell_angle_beta                 99.40(2)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   7.4640(16)
_cell_length_b                   7.8500(19)
_cell_length_c                   11.778(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     680.8(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       ω-θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71079
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2483
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.074
_refine_ls_R_factor_gt           0.064
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1149P)²+0.4188P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.205
_reflns_number_gt                1005
_reflns_number_total             1191
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0130.cif
_cod_data_source_block           IUC9900094
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.7746(3) 0.4358(3) 0.41441(17) 0.0386(6) Uani d . 1 . . N
N2 0.8861(4) 0.3480(4) 0.5969(2) 0.0549(8) Uani d . 1 . . N
N3 0.4808(3) 0.3544(3) 0.31912(17) 0.0404(6) Uani d . 1 . . N
C1 0.6399(3) 0.4320(3) 0.3242(2) 0.0379(6) Uani d . 1 . . C
N4 0.5830(3) 0.2648(3) 0.5123(2) 0.0575(7) Uani d . 1 . . N
C4 0.4530(3) 0.2718(3) 0.4158(2) 0.0394(6) Uani d . 1 . . C
C2 0.7486(3) 0.3494(3) 0.5085(2) 0.0383(6) Uani d . 1 . . C
C5 0.6743(5) 0.5239(5) 0.2188(3) 0.0597(9) Uani d . 1 . . C
C6 0.2710(4) 0.1888(5) 0.4098(3) 0.0581(8) Uani d . 1 . . C
H1 0.884(4) 0.291(4) 0.642(3) 0.052(10) Uiso d . 1 . . H
H2 0.984(5) 0.396(4) 0.594(3) 0.054(9) Uiso d . 1 . . H
H3 0.274(6) 0.121(6) 0.465(4) 0.087(13) Uiso d . 1 . . H
H4 0.591(6) 0.480(5) 0.147(4) 0.083(11) Uiso d . 1 . . H
H5 0.244(5) 0.114(5) 0.349(4) 0.082(12) Uiso d . 1 . . H
H6 0.186(5) 0.281(5) 0.402(3) 0.071(10) Uiso d . 1 . . H
H7 0.799(6) 0.508(5) 0.212(3) 0.075(10) Uiso d . 1 . . H
H8 0.635(6) 0.639(7) 0.222(4) 0.113(17) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.0324(11) 0.0441(12) 0.0376(11) 0.0008(8) 0.0003(8) 0.0008(8)
N2 0.0416(14) 0.0755(19) 0.0436(14) -0.0051(12) -0.0049(10) 0.0188(13)
N3 0.0343(11) 0.0452(12) 0.0402(12) 0.0020(9) 0.0020(8) 0.0049(9)
C1 0.0324(12) 0.0410(13) 0.0384(13) -0.0018(9) 0.0007(9) 0.0023(10)
N4 0.0565(15) 0.0576(15) 0.0588(15) -0.0004(12) 0.0109(12) -0.0008(11)
C4 0.0354(13) 0.0401(13) 0.0425(13) 0.0013(10) 0.0057(10) 0.0061(10)
C2 0.0345(12) 0.0409(12) 0.0383(13) -0.0047(10) 0.0019(9) 0.0010(10)
C5 0.0482(17) 0.081(2) 0.0466(16) 0.0107(16) -0.0022(13) -0.0166(15)
C6 0.0463(17) 0.063(2) 0.066(2) 0.0150(15) 0.0098(14) 0.0024(17)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 N1 C2 117.0(2)
C2 N2 H1 119(3)
C2 N2 H2 122(2)
H1 N2 H2 117(4)
C1 N3 C4 116.1(2)
N3 C1 N1 126.6(2)
N3 C1 C5 117.3(2)
N1 C1 C5 116.1(2)
C4 N4 C2 117.4(2)
N3 C4 N4 122.1(2)
N3 C4 C6 115.5(2)
N4 C4 C6 122.4(3)
N2 C2 N1 116.8(2)
N2 C2 N4 122.5(3)
N1 C2 N4 120.7(2)
C1 C5 H4 111(2)
C1 C5 H7 108(2)
H4 C5 H7 111(3)
C1 C5 H8 109(3)
H4 C5 H8 102(4)
H7 C5 H8 116(4)
C4 C6 H3 109(3)
C4 C6 H5 113(2)
H3 C6 H5 100(4)
C4 C6 H6 105(2)
H3 C6 H6 119(3)
H5 C6 H6 110(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.338(3) ?
N1 C2 . 1.341(3) ?
N2 C2 . 1.337(3) ?
N2 H1 . 0.70(4) ?
N2 H2 . 0.83(4) ?
N3 C1 . 1.327(3) ?
N3 C4 . 1.356(3) ?
C1 C5 . 1.494(4) ?
N4 C4 . 1.370(4) ?
N4 C2 . 1.410(3) ?
C4 C6 . 1.498(4) ?
C5 H4 . 1.02(4) ?
C5 H7 . 0.96(4) ?
C5 H8 . 0.95(6) ?
C6 H3 . 0.84(4) ?
C6 H5 . 0.92(4) ?
C6 H6 . 0.96(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 15041
