#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:53:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180101 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/47/7054787.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_7054787
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            'C2 H6 N6 O3'
_chemical_formula_weight         162.13
_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                 112.003(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5269(7)
_cell_length_b                   6.2650(4)
_cell_length_c                   12.7601(11)
_cell_measurement_temperature    298(2)
_cell_volume                     632.01(9)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.2012
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3268
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1261
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0851
_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)+(0.0000P)²+1.0610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2642
_refine_ls_wR_factor_ref         0.3002
_reflns_number_gt                784
_reflns_number_total             1261
_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               7054787
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
N1 N 0.5525(7) 0.6219(8) 0.3865(5) 0.0453(15) Uani 0.696(6) 1 d P A 1
N1' N 0.5539(15) 0.8787(19) 0.3908(9) 0.041(3) Uani 0.304(6) 1 d PU A 2
O1 O 0.8362(4) 0.2526(4) 0.2093(4) 0.0580(12) Uani 1 1 d . . .
C1 C 0.506(3) 0.270(2) 0.3774(19) 0.026(3) Uani 0.696(6) 1 d P A 1
C1' C 0.495(8) 1.224(7) 0.371(5) 0.026(3) Uani 0.304(6) 1 d PU A 2
N2 N 0.432(3) 0.461(2) 0.3586(16) 0.035(3) Uani 0.696(6) 1 d P A 1
H2 H 0.3245 0.4818 0.3327 0.042 Uiso 0.696(6) 1 calc PR A 1
N2' N 0.427(4) 1.039(5) 0.357(2) 0.021(4) Uani 0.304(6) 1 d PU A 2
H2' H 0.3195 1.0148 0.3318 0.025 Uiso 0.304(6) 1 calc PR A 2
O2 O 1.0732(6) 0.2503(6) 0.3504(4) 0.0822(16) Uani 1 1 d . . .
C2 C 0.6926(8) 0.5192(10) 0.4214(5) 0.0433(16) Uani 0.696(6) 1 d P A 1
H2A H 0.7984 0.5841 0.4469 0.052 Uiso 0.696(6) 1 calc PR A 1
C2' C 0.6881(17) 0.980(2) 0.4234(11) 0.039(3) Uani 0.304(6) 1 d PU A 2
H2'1 H 0.7936 0.9140 0.4498 0.047 Uiso 0.304(6) 1 calc PR A 2
N3 N 0.6685(8) 0.3044(10) 0.4166(5) 0.0345(14) Uani 0.696(6) 1 d P A 1
N3' N 0.668(2) 1.191(3) 0.4175(12) 0.034(4) Uani 0.304(6) 1 d PU A 2
O3 O 1.0733(6) 0.2602(6) 0.1863(4) 0.0797(15) Uani 1 1 d . . .
N4 N 0.430(2) 0.086(2) 0.3591(13) 0.051(4) Uani 0.696(6) 1 d P A 1
H4A H 0.4882 -0.0299 0.3732 0.061 Uiso 0.696(6) 1 calc PR A 1
H4B H 0.3210 0.0796 0.3330 0.061 Uiso 0.696(6) 1 calc PR A 1
N4' N 0.427(7) 1.411(5) 0.350(4) 0.040(8) Uani 0.304(6) 1 d PU A 2
H4'1 H 0.3185 1.4230 0.3222 0.048 Uiso 0.304(6) 1 calc PR A 2
H4'2 H 0.4895 1.5229 0.3637 0.048 Uiso 0.304(6) 1 calc PR A 2
N5 N 0.7876(8) 0.1354(9) 0.4470(5) 0.0474(16) Uani 0.696(6) 1 d P A 1
H5A H 0.7533 0.0051 0.4399 0.057 Uiso 0.696(6) 1 calc PR A 1
H5B H 0.8941 0.1630 0.4725 0.057 Uiso 0.696(6) 1 calc PR A 1
N5' N 0.7883(17) 1.3657(19) 0.4459(10) 0.040(3) Uani 0.304(6) 1 d PU A 2
H5'1 H 0.8951 1.3398 0.4721 0.048 Uiso 0.304(6) 1 calc PR A 2
H5'2 H 0.7527 1.4954 0.4366 0.048 Uiso 0.304(6) 1 calc PR A 2
N6 N 0.9945(5) 0.2539(4) 0.2492(4) 0.0370(10) Uani 1 1 d . . .
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 103.3(8)
C2' N1' N2' 104.3(17)
N4 C1 N3 126.9(19)
N4 C1 N2 127(2)
N3 C1 N2 106.5(14)
N2' C1' N4' 130(6)
N2' C1' N3' 106(4)
N4' C1' N3' 124(5)
C1 N2 N1 110.7(17)
C1 N2 H2 124.7
N1 N2 H2 124.7
C1' N2' N1' 110(4)
C1' N2' H2' 125.1
N1' N2' H2' 125.1
N1 C2 N3 112.1(6)
N1 C2 H2A 124.0
N3 C2 H2A 124.0
N1' C2' N3' 114.0(13)
N1' C2' H2'1 123.0
N3' C2' H2'1 123.0
C1 N3 C2 107.5(9)
C1 N3 N5 122.2(9)
C2 N3 N5 130.3(6)
C2' N3' C1' 106(2)
C2' N3' N5' 132.3(14)
C1' N3' N5' 122(2)
C1 N4 H4A 120.0
C1 N4 H4B 120.0
H4A N4 H4B 120.0
C1' N4' H4'1 120.0
C1' N4' H4'2 120.0
H4'1 N4' H4'2 120.0
N3 N5 H5A 120.0
N3 N5 H5B 120.0
H5A N5 H5B 120.0
N3' N5' H5'1 120.0
N3' N5' H5'2 120.0
H5'1 N5' H5'2 120.0
O2 N6 O3 118.5(5)
O2 N6 O1 121.1(5)
O3 N6 O1 120.4(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.281(8)
N1 N2 1.387(19)
N1' C2' 1.235(18)
N1' N2' 1.42(3)
O1 N6 1.251(6)
C1 N4 1.30(2)
C1 N3 1.31(3)
C1 N2 1.33(2)
C1' N2' 1.28(6)
C1' N4' 1.29(6)
C1' N3' 1.38(7)
N2 H2 0.8600
N2' H2' 0.8600
O2 N6 1.212(6)
C2 N3 1.359(9)
C2 H2A 0.9300
C2' N3' 1.33(2)
C2' H2'1 0.9300
N3 N5 1.417(8)
N3' N5' 1.45(2)
O3 N6 1.226(6)
N4 H4A 0.8600
N4 H4B 0.8600
N4' H4'1 0.8600
N4' H4'2 0.8600
N5 H5A 0.8600
N5 H5B 0.8600
N5' H5'1 0.8600
N5' H5'2 0.8600
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
N4 C1 N2 N1 -179(2)
N3 C1 N2 N1 0(3)
C2 N1 N2 C1 0(2)
N4' C1' N2' N1' 179(6)
N3' C1' N2' N1' -2(5)
C2' N1' N2' C1' 1(4)
N2 N1 C2 N3 0.4(11)
N2' N1' C2' N3' 0.7(18)
N4 C1 N3 C2 179(2)
N2 C1 N3 C2 0(2)
N4 C1 N3 N5 -1(3)
N2 C1 N3 N5 179.6(14)
N1 C2 N3 C1 -0.3(13)
N1 C2 N3 N5 -179.8(6)
N1' C2' N3' C1' -2(3)
N1' C2' N3' N5' -179.7(14)
N2' C1' N3' C2' 2(5)
N4' C1' N3' C2' -178(6)
N2' C1' N3' N5' -180(3)
N4' C1' N3' N5' 0(8)
