#------------------------------------------------------------------------------
#$Date: 2017-07-11 13:26:40 +0200 (mar 11 de jul de 2017) $
#$Revision: 198632 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/54/7055493.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_7055493
loop_
_publ_author_name
'Wu, Jin-Ting'
'Zhang, Jian-Guo'
'Yin, Xin'
'Wu, Le'
_publ_section_title
;
 Energetic salts based on 3-hydrazino-4-amino-1,2,4-triazole (HATr):
 synthesis and properties
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              5414
_journal_paper_doi               10.1039/C6NJ00308G
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C2 H8 N8 O6'
_chemical_formula_weight         240.16
_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
;
2016-01-28 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.398(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9601(18)
_cell_length_b                   15.917(4)
_cell_length_c                   7.0960(16)
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      2.559
_cell_volume                     862.5(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8609
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9623
_exptl_absorpt_correction_T_min  0.9393
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0342
_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)+(0.0286P)²+0.5060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                2043
_reflns_number_total             2316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj00308g1.cif
_cod_data_source_block           bn2551
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055491--7055495.cif.

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        862.5(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7055493
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
N1 N 0.21159(14) 0.04354(7) 0.02272(15) 0.0162(2) Uani 1 1 d .
N2 N 0.32131(13) 0.04970(7) 0.21112(15) 0.0151(2) Uani 1 1 d .
N3 N 0.15553(13) 0.16293(6) 0.12367(14) 0.0126(2) Uani 1 1 d .
N4 N 0.07971(14) 0.24011(7) 0.15144(16) 0.0164(2) Uani 1 1 d .
N5 N 0.34551(13) 0.15853(7) 0.45117(15) 0.0133(2) Uani 1 1 d .
N8 N 0.84494(13) 0.07362(7) 0.42656(15) 0.0153(2) Uani 1 1 d .
C1 C 0.11412(16) 0.11027(8) -0.03041(18) 0.0153(2) Uani 1 1 d .
H1 H 0.0305 0.1197 -0.1537 0.018 Uiso 1 1 calc R
C2 C 0.28229(15) 0.12344(7) 0.26805(17) 0.0125(2) Uani 1 1 d .
N6 N 0.46735(14) 0.10571(7) 0.58746(16) 0.0152(2) Uani 1 1 d .
N7 N 0.63161(14) 0.17979(6) 1.03732(15) 0.0152(2) Uani 1 1 d .
O1 O 0.46896(11) 0.17783(6) 0.93968(13) 0.0174(2) Uani 1 1 d .
O2 O 0.73651(12) 0.13595(6) 0.97939(13) 0.0191(2) Uani 1 1 d .
O3 O 0.67947(14) 0.22541(7) 1.18264(15) 0.0302(3) Uani 1 1 d .
O4 O 0.81560(13) 0.10991(6) 0.57162(14) 0.0233(2) Uani 1 1 d .
O5 O 0.72635(12) 0.02775(6) 0.31969(13) 0.0213(2) Uani 1 1 d .
O6 O 0.98504(13) 0.08343(7) 0.38857(16) 0.0291(3) Uani 1 1 d .
H1N H 0.221(2) 0.0012(12) -0.053(3) 0.034(5) Uiso 1 1 d .
H4A H 0.087(2) 0.2741(11) 0.054(3) 0.025(4) Uiso 1 1 d .
H4B H -0.036(3) 0.2292(11) 0.131(3) 0.034(5) Uiso 1 1 d .
H5 H 0.384(2) 0.2099(11) 0.454(2) 0.022(4) Uiso 1 1 d .
H6A H 0.414(2) 0.0538(11) 0.593(2) 0.027(4) Uiso 1 1 d .
H6B H 0.578(3) 0.1004(11) 0.564(3) 0.037(5) Uiso 1 1 d .
H6C H 0.484(2) 0.1305(11) 0.714(3) 0.029(4) Uiso 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 0.0164(5) 0.0171(5) 0.0145(5) -0.0038(4) 0.0031(4) -0.0007(4)
N2 0.0144(5) 0.0161(5) 0.0140(5) -0.0012(4) 0.0025(4) -0.0002(4)
N3 0.0118(5) 0.0131(5) 0.0128(5) 0.0004(4) 0.0031(4) 0.0001(4)
N4 0.0158(5) 0.0134(5) 0.0197(5) 0.0007(4) 0.0044(4) 0.0029(4)
N5 0.0134(5) 0.0118(5) 0.0129(5) 0.0004(4) 0.0007(4) -0.0002(4)
N8 0.0126(5) 0.0173(5) 0.0158(5) 0.0021(4) 0.0038(4) -0.0008(4)
C1 0.0143(6) 0.0177(6) 0.0135(5) -0.0008(4) 0.0031(4) -0.0023(4)
C2 0.0104(5) 0.0140(5) 0.0138(5) 0.0008(4) 0.0046(4) -0.0022(4)
N6 0.0156(5) 0.0152(5) 0.0127(5) 0.0006(4) 0.0007(4) 0.0001(4)
N7 0.0172(5) 0.0125(5) 0.0151(5) 0.0009(4) 0.0032(4) 0.0007(4)
O1 0.0127(4) 0.0191(5) 0.0194(4) -0.0012(3) 0.0029(3) 0.0000(3)
O2 0.0180(4) 0.0193(5) 0.0211(5) 0.0019(4) 0.0072(4) 0.0057(3)
O3 0.0333(6) 0.0267(5) 0.0238(5) -0.0128(4) -0.0031(4) 0.0033(4)
O4 0.0242(5) 0.0286(5) 0.0162(4) -0.0063(4) 0.0043(4) -0.0021(4)
O5 0.0231(5) 0.0224(5) 0.0170(5) -0.0027(4) 0.0034(4) -0.0081(4)
O6 0.0154(5) 0.0394(6) 0.0360(6) 0.0136(5) 0.0129(4) 0.0015(4)
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
C1 N1 N2 112.58(10)
C1 N1 H1N 126.3(12)
N2 N1 H1N 120.6(12)
C2 N2 N1 102.88(10)
C1 N3 C2 106.38(10)
C1 N3 N4 130.00(10)
C2 N3 N4 123.37(10)
N3 N4 H4A 107.1(11)
N3 N4 H4B 105.5(12)
H4A N4 H4B 106.3(15)
C2 N5 N6 113.42(10)
C2 N5 H5 115.7(11)
N6 N5 H5 111.8(11)
O6 N8 O4 120.70(11)
O6 N8 O5 120.83(11)
O4 N8 O5 118.47(10)
N1 C1 N3 106.46(11)
N1 C1 H1 126.8
N3 C1 H1 126.8
N2 C2 N3 111.70(10)
N2 C2 N5 127.04(11)
N3 C2 N5 121.11(11)
N5 N6 H6A 108.5(10)
N5 N6 H6B 114.8(11)
H6A N6 H6B 112.8(15)
N5 N6 H6C 106.3(10)
H6A N6 H6C 105.6(14)
H6B N6 H6C 108.2(15)
O3 N7 O2 122.02(11)
O3 N7 O1 119.52(11)
O2 N7 O1 118.45(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.3065(16)
N1 N2 1.3785(15)
N1 H1N 0.878(19)
N2 C2 1.3071(16)
N3 C1 1.3429(16)
N3 C2 1.3708(15)
N3 N4 1.4068(14)
N4 H4A 0.894(18)
N4 H4B 0.908(19)
N5 C2 1.3728(15)
N5 N6 1.4329(14)
N5 H5 0.871(17)
N8 O6 1.2290(14)
N8 O4 1.2584(14)
N8 O5 1.2629(13)
C1 H1 0.9500
N6 H6A 0.936(18)
N6 H6B 0.949(19)
N6 H6C 0.954(18)
N7 O3 1.2304(14)
N7 O2 1.2438(14)
N7 O1 1.2848(14)
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
C1 N1 N2 C2 0.70(13)
N2 N1 C1 N3 -0.61(14)
C2 N3 C1 N1 0.26(13)
N4 N3 C1 N1 -173.94(11)
N1 N2 C2 N3 -0.51(13)
N1 N2 C2 N5 175.05(11)
C1 N3 C2 N2 0.18(13)
N4 N3 C2 N2 174.87(10)
C1 N3 C2 N5 -175.69(10)
N4 N3 C2 N5 -1.00(17)
N6 N5 C2 N2 0.33(17)
N6 N5 C2 N3 175.51(10)
