#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:53:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180101 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/47/7054786.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_7054786
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            'C8 H8 N8 O9'
_chemical_formula_weight         360.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90.00
_cell_angle_beta                 92.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.840(2)
_cell_length_b                   6.6164(13)
_cell_length_c                   18.342(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1314.5(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    SHELXL
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  AFC10/Saturn724+
_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  0.0254
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9293
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.9675
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2311
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0344
_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)+(0.0728P)²+0.2242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                2220
_reflns_number_total             2311
_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      P21/c
_cod_database_code               7054786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.51916(11) 0.22931(17) -0.02039(6) 0.0237(3) Uani 1 1 d D . .
C1 C 0.37389(13) 0.2138(2) 0.07590(8) 0.0173(3) Uani 1 1 d . . .
N1 N 0.27840(12) 0.15496(19) 0.02772(7) 0.0213(3) Uani 1 1 d . A 1
O2 O 0.65543(9) 0.39555(16) 0.21932(5) 0.0177(3) Uani 1 1 d . A 1
N2 N 0.70959(11) 0.34615(19) 0.07250(7) 0.0181(3) Uani 1 1 d . A 1
C2 C 0.35041(13) 0.2442(2) 0.15193(8) 0.0158(3) Uani 1 1 d . A 1
O3 O 0.23964(10) 0.21658(17) 0.17761(6) 0.0212(3) Uani 1 1 d D A 1
H3WA H 0.1933(18) 0.180(3) 0.1400(9) 0.048(6) Uiso 1 1 d D B 1
N3 N 0.42218(11) 0.33688(18) 0.27460(7) 0.0161(3) Uani 1 1 d . A 1
C3 C 0.44767(13) 0.3000(2) 0.19861(8) 0.0152(3) Uani 1 1 d . A 1
O4 O 0.29701(10) 0.12493(18) -0.03858(6) 0.0283(3) Uani 1 1 d . A 1
C4 C 0.57201(13) 0.3345(2) 0.17648(8) 0.0152(3) Uani 1 1 d . A 1
N4 N 0.23629(11) 0.7082(2) 0.13670(7) 0.0219(3) Uani 1 1 d . C 1
H4A H 0.3059 0.7268 0.1599 0.026 Uiso 1 1 calc R C 1
H4B H 0.2343 0.6844 0.0906 0.026 Uiso 1 1 calc R C 1
O5 O 0.17013(10) 0.13252(19) 0.04943(6) 0.0290(3) Uani 1 1 d . A 1
C5 C 0.58841(13) 0.3060(2) 0.09902(8) 0.0158(3) Uani 1 1 d . A 1
N5 N -0.00436(13) 0.6445(3) 0.06860(7) 0.0286(4) Uani 1 1 d D C 1
H5B H -0.0438(19) 0.748(2) 0.0497(12) 0.050(7) Uiso 1 1 d D D 1
H5A H -0.0530(17) 0.540(2) 0.0685(12) 0.046(6) Uiso 1 1 d D E 1
O6 O 0.32838(9) 0.43121(17) 0.28896(6) 0.0231(3) Uani 1 1 d . A 1
C6 C 0.49483(14) 0.2512(2) 0.04950(8) 0.0171(3) Uani 1 1 d . A 1
N6 N 0.01756(11) 0.6932(2) 0.14229(7) 0.0208(3) Uani 1 1 d . C 1
O7 O 0.49634(10) 0.27476(17) 0.32229(6) 0.0212(3) Uani 1 1 d . A 1
C7 C 0.13263(13) 0.7165(2) 0.17187(8) 0.0179(3) Uani 1 1 d . C 1
N7 N -0.00418(13) 0.7518(3) 0.25959(8) 0.0332(4) Uani 1 1 d . C 1
O8 O 0.80162(10) 0.29583(19) 0.10962(6) 0.0264(3) Uani 1 1 d . A 1
N8 N 0.11870(12) 0.7513(2) 0.24215(7) 0.0257(3) Uani 1 1 d . C 1
H8B H 0.1789 0.7712 0.2733 0.031 Uiso 1 1 calc R C 1
C8 C -0.06237(15) 0.7164(3) 0.19847(9) 0.0285(4) Uani 1 1 d . C 1
H8A H -0.1478 0.7074 0.1928 0.034 Uiso 1 1 calc R C 1
O9 O 0.71805(10) 0.43350(18) 0.01329(6) 0.0259(3) Uani 1 1 d . A 1
H1WA H 0.4510(14) 0.191(3) -0.0435(12) 0.054(7) Uiso 1 1 d D F 1
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
N1 C1 C6 120.04(13)
N1 C1 C2 119.91(13)
C6 C1 C2 120.01(13)
O4 N1 O5 118.26(12)
O4 N1 C1 121.04(13)
O5 N1 C1 120.70(13)
O8 N2 O9 121.69(12)
O8 N2 C5 119.49(12)
O9 N2 C5 118.81(12)
O3 C2 C3 119.90(13)
O3 C2 C1 121.59(13)
C3 C2 C1 118.50(13)
O6 N3 O7 122.52(12)
O6 N3 C3 118.74(12)
O7 N3 C3 118.73(12)
C2 C3 C4 124.53(13)
C2 C3 N3 118.05(13)
C4 C3 N3 117.34(12)
O2 C4 C3 122.61(13)
O2 C4 C5 123.19(13)
C3 C4 C5 114.05(13)
C6 C5 N2 118.72(13)
C6 C5 C4 124.19(13)
N2 C5 C4 117.04(12)
O1 C6 C5 119.64(14)
O1 C6 C1 121.70(13)
C5 C6 C1 118.63(13)
C7 N6 C8 106.54(13)
C7 N6 N5 122.22(13)
C8 N6 N5 131.16(13)
N4 C7 N8 128.00(14)
N4 C7 N6 126.21(14)
N8 C7 N6 105.79(13)
C8 N7 N8 103.99(13)
C7 N8 N7 111.96(13)
N7 C8 N6 111.73(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O1 C6 1.3268(19)
C1 N1 1.3898(19)
C1 C6 1.437(2)
C1 C2 1.442(2)
N1 O4 1.2563(17)
N1 O5 1.2629(17)
O2 C4 1.2420(18)
N2 O8 1.2312(17)
N2 O9 1.2368(16)
N2 C5 1.4432(18)
C2 O3 1.3197(18)
C2 C3 1.382(2)
N3 O6 1.2304(16)
N3 O7 1.2348(17)
N3 C3 1.4523(19)
C3 C4 1.441(2)
C4 C5 1.451(2)
N4 C7 1.319(2)
C5 C6 1.383(2)
N5 N6 1.4007(18)
N6 C7 1.349(2)
N6 C8 1.381(2)
C7 N8 1.324(2)
N7 C8 1.286(2)
N7 N8 1.3821(19)
