#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/28/2012828.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_2012828
loop_
_publ_author_name
'Perpétuo, Genivaldo Julio'
'Janczak, Jan'
_publ_section_title
;
 3-Amino-1,2,4-triazine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o431
_journal_page_last               o432
_journal_paper_doi               10.1107/S0108270102009733
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C3 H4 N4'
_chemical_formula_sum            'C3 H4 N4'
_chemical_formula_weight         96.10
_chemical_melting_point          .448E-305
_chemical_name_common            3-amino-1,2,4-triazine
_chemical_name_systematic
;
3-amino-1,2,4-triazine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   refall
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.03(3)
_cell_angle_beta                 76.88(3)
_cell_angle_gamma                77.81(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2250(10)
_cell_length_b                   6.1660(10)
_cell_length_c                   7.0790(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      8
_cell_volume                     216.73(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_av_sigmaI/netI    0.023
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2005
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'face-indexed (SHELXTL; Sheldrick, 1990)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      1.47
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             100
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       0.061(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0238P)²+0.0537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.070
_refine_ls_wR_factor_ref         0.083
_reflns_number_gt                668
_reflns_number_total             1021
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1577.cif
_cod_data_source_block           I
_cod_database_code               2012828
_cod_database_fobs_code          2012828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.0622(2) 0.86837(18) 0.21037(17) 0.0517(4) Uani d . 1 . . N
N2 0.2138(2) 0.67434(17) 0.15160(16) 0.0443(3) Uani d . 1 . . N
C3 0.1087(2) 0.4881(2) 0.20347(18) 0.0388(3) Uani d . 1 . . C
N4 -0.1390(2) 0.48287(18) 0.31155(16) 0.0431(3) Uani d . 1 . . N
C5 -0.2827(3) 0.6771(2) 0.3636(2) 0.0478(4) Uani d . 1 . . C
C6 -0.1826(3) 0.8721(3) 0.3126(2) 0.0561(4) Uani d . 1 . . C
N7 0.2662(3) 0.29792(19) 0.14369(19) 0.0500(3) Uani d . 1 . . N
H5 -0.464(3) 0.682(2) 0.443(2) 0.050(4) Uiso d . 1 . . H
H1 0.204(3) 0.173(3) 0.161(2) 0.049(4) Uiso d . 1 . . H
H2 0.411(3) 0.306(2) 0.064(2) 0.051(4) Uiso d . 1 . . H
H6 -0.296(3) 1.026(3) 0.358(2) 0.062(4) 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 0.0538(7) 0.0364(6) 0.0614(8) -0.0142(5) 0.0021(6) -0.0076(5)
N2 0.0423(6) 0.0340(6) 0.0539(7) -0.0122(5) 0.0011(5) -0.0049(5)
C3 0.0401(7) 0.0347(7) 0.0410(7) -0.0115(5) -0.0035(5) -0.0020(5)
N4 0.0399(6) 0.0406(6) 0.0475(6) -0.0142(5) -0.0005(5) -0.0025(5)
C5 0.0386(7) 0.0477(8) 0.0532(8) -0.0104(6) 0.0021(6) -0.0072(6)
C6 0.0528(9) 0.0425(8) 0.0649(10) -0.0065(7) 0.0051(7) -0.0109(7)
N7 0.0463(7) 0.0332(6) 0.0642(8) -0.0138(5) 0.0075(6) -0.0046(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
C6 N1 N2 119.10(10) y
N1 N2 C3 118.10(10) y
N7 C3 N4 118.60(10) y
N7 C3 N2 116.40(10) y
N4 C3 N2 124.90(10) y
C5 N4 C3 115.00(10) y
N4 C5 C6 121.80(10) y
N4 C5 H5 118.1(8) n
C6 C5 H5 120.1(8) n
N1 C6 C5 121.00(10) y
N1 C6 H6 117.5(9) n
C5 C6 H6 121.5(9) n
C3 N7 H1 120.8(9) n
C3 N7 H2 117.2(10) n
H1 N7 H2 120.1(14) n
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 C6 . 1.316(2) y
N1 N2 . 1.336(2) y
N2 C3 . 1.357(2) y
C3 N7 . 1.330(2) y
C3 N4 . 1.351(2) y
N4 C5 . 1.311(2) y
C5 C6 . 1.393(2) y
C5 H5 . 0.981(15) ?
C6 H6 . 1.044(15) ?
N7 H1 . 0.883(16) ?
N7 H2 . 0.842(16) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N7 H1 N1 1_555 1_555 1_545 0.88(2) 2.13(2) 3.013(2) 178(2) yes
N7 H2 N2 1_555 1_555 2_665 0.84(2) 2.21(2) 3.054(2) 178(2) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 63880
