#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:53:55 +0100 (vie 25 de mar de 2016) $
#$Revision: 180101 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/47/7054789.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_7054789
loop_
_publ_author_name
'Wu, Jin-Ting'
'Zhang, Jian-Guo'
'Yin, Xin'
'Cheng, Zi-Yuan'
'Xu, Cai-Xia'
_publ_section_title
;
 3,4-Diamino-1,2,4-triazole based energetic salts: synthesis,
 characterization, and energetic properties
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5265
_journal_paper_doi               10.1039/C5NJ00182J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C3 H6 N8 O6'
_chemical_formula_weight         250.16
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                70.9850(10)
_cell_angle_beta                 87.798(2)
_cell_angle_gamma                85.279(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4007(4)
_cell_length_b                   7.6439(5)
_cell_length_c                   10.1075(8)
_cell_measurement_temperature    298(2)
_cell_volume                     465.92(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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_unetI/netI     0.1065
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1575
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9689
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1575
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.1101
_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)+(0.1800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2824
_refine_ls_wR_factor_ref         0.3047
_reflns_number_gt                950
_reflns_number_total             1575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00182j1.cif
_cod_data_source_block           ww
_cod_depositor_comments
'Adding full bibliography for 7054784--7054789.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_refinement_flags
N1 N -0.0951(12) 0.7968(12) 0.4360(8) 0.049(2) Uani 1 1 d .
N2 N 0.0627(11) 0.7408(11) 0.5340(7) 0.044(2) Uani 1 1 d U
H2 H 0.0406 0.6923 0.6224 0.053 Uiso 1 1 calc R
N3 N 0.2180(10) 0.8480(9) 0.3387(6) 0.0278(15) Uani 1 1 d .
N4 N 0.4334(13) 0.7347(13) 0.5338(8) 0.058(2) Uani 1 1 d U
H4A H 0.4424 0.6840 0.6230 0.069 Uiso 1 1 calc R
H4B H 0.5451 0.7612 0.4835 0.069 Uiso 1 1 calc R
N5 N 0.3878(11) 0.8947(10) 0.2452(7) 0.0422(19) Uani 1 1 d .
H5B H 0.3695 1.0142 0.1946 0.063 Uiso 1 1 d R
H5C H 0.3917 0.8260 0.1889 0.063 Uiso 1 1 d R
N6 N 0.2374(10) 0.7009(9) 0.9315(6) 0.0317(16) Uani 1 1 d .
N7 N 0.2681(9) 0.3844(9) 0.9201(6) 0.0289(16) Uani 1 1 d .
N8 N 0.2386(9) 0.4362(9) 1.1454(6) 0.0264(15) Uani 1 1 d .
O1 O 0.1517(9) 0.8022(8) 0.9943(6) 0.0412(15) Uani 1 1 d .
O2 O 0.3167(10) 0.7588(8) 0.8134(6) 0.0472(17) Uani 1 1 d .
O3 O 0.2003(9) 0.4445(8) 0.7998(6) 0.0416(15) Uani 1 1 d .
O4 O 0.3480(9) 0.2287(8) 0.9734(6) 0.0401(15) Uani 1 1 d .
O5 O 0.1778(8) 0.2802(7) 1.2029(5) 0.0320(14) Uani 1 1 d .
O6 O 0.2951(9) 0.5289(8) 1.2159(6) 0.0395(15) Uani 1 1 d .
C1 C 0.2542(13) 0.7704(12) 0.4760(7) 0.035(2) Uani 1 1 d .
C2 C 0.0070(16) 0.8593(13) 0.3201(9) 0.045(2) Uani 1 1 d .
H2A H -0.0564 0.9069 0.2331 0.054 Uiso 1 1 calc R
C3 C 0.2475(12) 0.5071(11) 1.0009(7) 0.0272(17) 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 0.033(4) 0.076(6) 0.037(4) -0.017(4) -0.009(4) 0.000(4)
N2 0.033(4) 0.077(5) 0.013(3) -0.001(3) 0.006(3) -0.009(3)
N3 0.037(4) 0.033(4) 0.011(3) -0.003(3) 0.003(3) -0.009(3)
N4 0.048(5) 0.093(6) 0.019(3) -0.001(4) -0.003(3) -0.007(4)
N5 0.045(4) 0.046(4) 0.033(4) -0.009(3) 0.019(3) -0.015(3)
N6 0.029(4) 0.037(4) 0.024(4) 0.000(3) -0.010(3) -0.008(3)
N7 0.020(3) 0.049(5) 0.014(3) -0.003(3) -0.001(3) -0.006(3)
N8 0.023(3) 0.037(4) 0.020(3) -0.009(3) 0.004(3) -0.010(3)
O1 0.048(4) 0.040(3) 0.034(3) -0.011(3) 0.002(3) -0.002(3)
O2 0.056(4) 0.049(4) 0.027(3) 0.004(3) 0.016(3) -0.022(3)
O3 0.040(3) 0.060(4) 0.023(3) -0.013(3) -0.009(3) 0.000(3)
O4 0.053(4) 0.036(3) 0.021(3) 0.003(2) 0.002(3) 0.001(3)
O5 0.036(3) 0.031(3) 0.022(3) 0.002(2) 0.012(2) -0.011(2)
O6 0.046(4) 0.052(4) 0.020(3) -0.009(3) -0.007(2) -0.008(3)
C1 0.036(5) 0.055(6) 0.010(4) -0.003(3) 0.001(3) -0.010(4)
C2 0.054(6) 0.049(5) 0.027(5) -0.004(4) -0.013(4) 0.000(4)
C3 0.029(4) 0.034(4) 0.016(4) -0.003(3) -0.004(3) -0.008(3)
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'
O O 0.0106 0.0060 '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
C2 N1 N2 102.7(7)
C1 N2 N1 112.7(6)
C1 N2 H2 123.7
N1 N2 H2 123.7
C1 N3 C2 107.7(7)
C1 N3 N5 119.5(6)
C2 N3 N5 132.8(7)
C1 N4 H4A 120.0
C1 N4 H4B 120.0
H4A N4 H4B 120.0
N3 N5 H5B 108.8
N3 N5 H5C 108.9
H5B N5 H5C 109.5
O1 N6 O2 124.0(7)
O1 N6 C3 117.6(6)
O2 N6 C3 118.5(7)
O4 N7 O3 124.3(7)
O4 N7 C3 118.6(6)
O3 N7 C3 117.1(6)
O5 N8 O6 120.5(6)
O5 N8 C3 119.8(7)
O6 N8 C3 119.7(6)
N4 C1 N2 129.6(7)
N4 C1 N3 126.1(7)
N2 C1 N3 104.3(7)
N1 C2 N3 112.6(8)
N1 C2 H2A 123.7
N3 C2 H2A 123.7
N8 C3 N6 120.8(7)
N8 C3 N7 120.0(7)
N6 C3 N7 119.2(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.287(12)
N1 N2 1.383(10)
N2 C1 1.342(10)
N2 H2 0.8600
N3 C1 1.340(9)
N3 C2 1.363(12)
N3 N5 1.402(8)
N4 C1 1.275(11)
N4 H4A 0.8600
N4 H4B 0.8600
N5 H5B 0.8900
N5 H5C 0.8899
N6 O1 1.236(9)
N6 O2 1.234(8)
N6 C3 1.415(10)
N7 O4 1.213(8)
N7 O3 1.233(8)
N7 C3 1.426(10)
N8 O5 1.232(7)
N8 O6 1.238(8)
N8 C3 1.383(9)
C2 H2A 0.9300
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
C2 N1 N2 C1 0.1(10)
N1 N2 C1 N4 -179.3(10)
N1 N2 C1 N3 0.5(10)
C2 N3 C1 N4 179.0(9)
N5 N3 C1 N4 0.9(13)
C2 N3 C1 N2 -0.8(9)
N5 N3 C1 N2 -178.8(7)
N2 N1 C2 N3 -0.6(10)
C1 N3 C2 N1 1.0(10)
N5 N3 C2 N1 178.6(8)
O5 N8 C3 N6 155.7(7)
O6 N8 C3 N6 -25.5(11)
O5 N8 C3 N7 -24.6(10)
O6 N8 C3 N7 154.3(7)
O1 N6 C3 N8 -24.1(10)
O2 N6 C3 N8 154.9(7)
O1 N6 C3 N7 156.2(7)
O2 N6 C3 N7 -24.9(10)
O4 N7 C3 N8 -25.2(10)
O3 N7 C3 N8 154.0(7)
O4 N7 C3 N6 154.6(6)
O3 N7 C3 N6 -26.2(10)
