#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:49:26 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180450 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/19/7211979.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211979
loop_
_publ_author_name
'Konovalova, Irina S.'
'Shishkina, Svitlana V.'
'Paponov, Boris V.'
'Shishkin, Oleg V.'
_publ_section_title
;
 Analysis of the crystal structure of two polymorphic modifications of
 3,4-diamino-1,2,4-triazole based on the energy of the intermolecular
 interactions
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              909
_journal_paper_doi               10.1039/b917485k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C2 H5 N5'
_chemical_formula_sum            'C2 H5 N5'
_chemical_formula_weight         99.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   5.3783(12)
_cell_length_b                   11.086(3)
_cell_length_c                   13.580(4)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    164(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     809.7(4)
_computing_cell_refinement       'P3 (Siemens,1989)'
_computing_data_collection       'P3 (Siemens,1989)'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'XP (Siemens, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      164(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens P3/PC'
_diffrn_measurement_method       'θ-2θ scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1164
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0687P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                706
_reflns_number_total             1164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917485k.txt
_cod_data_source_block           experimental_2
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7211979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
N1 N 0.0349(2) 0.38718(11) 0.14577(9) 0.0208(3) Uani 1 1 d
N4 N 0.0366(3) 0.58266(11) 0.12576(10) 0.0275(3) Uani 1 1 d
N3 N 0.2490(2) 0.53480(11) 0.07982(9) 0.0266(3) Uani 1 1 d
N7 N 0.4041(3) 0.33596(13) 0.05599(11) 0.0303(3) Uani 1 1 d
H7NA H 0.533(4) 0.3683(18) 0.0258(13) 0.031(5) Uiso 1 1 d
H7NB H 0.423(4) 0.268(2) 0.0852(14) 0.037(5) Uiso 1 1 d
N6 N -0.0411(3) 0.27339(12) 0.18068(11) 0.0282(3) Uani 1 1 d
H6NB H 0.084(4) 0.2434(19) 0.2189(15) 0.043(6) Uiso 1 1 d
H6NA H -0.066(4) 0.225(2) 0.1295(16) 0.048(6) Uiso 1 1 d
C5 C -0.0845(3) 0.49292(14) 0.16340(11) 0.0242(3) Uani 1 1 d
H5 H -0.234(3) 0.4988(15) 0.1994(13) 0.026(4) Uiso 1 1 d
C2 C 0.2415(3) 0.41700(13) 0.09277(10) 0.0212(3) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0224(6) 0.0151(5) 0.0249(6) 0.0028(5) 0.0013(5) -0.0017(5)
N4 0.0330(7) 0.0179(6) 0.0318(7) -0.0002(5) 0.0029(6) 0.0017(5)
N3 0.0302(7) 0.0166(6) 0.0330(6) 0.0023(5) 0.0058(6) -0.0002(5)
N7 0.0315(7) 0.0178(6) 0.0415(8) 0.0073(6) 0.0120(6) 0.0049(6)
N6 0.0328(8) 0.0166(6) 0.0350(7) 0.0052(6) 0.0044(6) -0.0044(6)
C5 0.0262(7) 0.0199(7) 0.0265(7) -0.0007(5) 0.0022(6) 0.0017(6)
C2 0.0235(7) 0.0186(6) 0.0214(6) 0.0029(5) 0.0012(6) -0.0022(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
C5 N1 C2 105.60(12)
C5 N1 N6 125.22(13)
C2 N1 N6 129.12(12)
C5 N4 N3 107.11(12)
C2 N3 N4 106.84(12)
C2 N7 H7NA 114.3(13)
C2 N7 H7NB 119.4(14)
H7NA N7 H7NB 118.6(19)
N1 N6 H6NB 107.7(14)
N1 N6 H6NA 108.7(14)
H6NB N6 H6NA 110(2)
N4 C5 N1 110.85(14)
N4 C5 H5 125.5(10)
N1 C5 H5 123.7(10)
N3 C2 N7 126.16(14)
N3 C2 N1 109.60(13)
N7 C2 N1 124.17(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C5 1.358(2)
N1 C2 1.3643(19)
N1 N6 1.4083(18)
N4 C5 1.294(2)
N4 N3 1.4056(19)
N3 C2 1.3184(19)
N7 C2 1.350(2)
N7 H7NA 0.883(19)
N7 H7NB 0.86(2)
N6 H6NB 0.91(2)
N6 H6NA 0.89(2)
C5 H5 0.943(17)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7NA N3 0.883(19) 2.14(2) 2.989(2) 161.0(17) 5_665
N7 H7NB N4 0.86(2) 2.14(2) 2.981(2) 167.4(18) 8_655
N6 H6NA N7 0.89(2) 2.61(2) 3.448(2) 156.9(18) 4_455
N6 H6NB N6 0.91(2) 2.46(2) 3.2827(18) 150.6(18) 6_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5 N4 N3 C2 0.20(16)
N3 N4 C5 N1 0.26(17)
C2 N1 C5 N4 -0.60(17)
N6 N1 C5 N4 176.81(14)
N4 N3 C2 N7 176.46(15)
N4 N3 C2 N1 -0.57(17)
C5 N1 C2 N3 0.72(17)
N6 N1 C2 N3 -176.55(14)
C5 N1 C2 N7 -176.39(14)
N6 N1 C2 N7 6.3(2)
