#------------------------------------------------------------------------------
#$Date: 2016-10-13 09:22:38 +0300 (Thu, 13 Oct 2016) $
#$Revision: 187315 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/67/7226794.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_7226794
loop_
_publ_author_name
'Qin, Jian'
'Li, Tong'
'Zhang, Jianguo'
'Zhang, Zhibin'
_publ_section_title
;
 Nitrogen-rich energetic compounds of
 4-carboxamide-5-(1H-tetrazol-5-yl)-1H-1,2,3-triazole and its 1D sodium
 complex: synthesis and properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA22151C
_journal_year                    2016
_chemical_formula_sum            'C8 H14 N16 Na2 O6'
_chemical_formula_weight         476.33
_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
;
2016-08-02 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                109.069(2)
_cell_angle_beta                 98.9320(10)
_cell_angle_gamma                103.404(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7660(6)
_cell_length_b                   7.2849(7)
_cell_length_c                   10.7541(9)
_cell_measurement_reflns_used    711
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.255
_cell_measurement_theta_min      3.012
_cell_volume                     471.70(7)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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_sigmaI/netI    0.0709
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1631
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0676
_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)+(0.0991P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                1156
_reflns_number_total             1631
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra22151c2.cif
_cod_data_source_block           160701b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226794
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
Na1 Na -0.0471(3) 0.3003(2) 0.06024(16) 0.0401(5) Uani 1 1 d .
N1 N 0.2575(6) 0.5871(5) 0.5027(4) 0.0400(10) Uani 1 1 d .
H1A H 0.2638 0.7137 0.5307 0.048 Uiso 1 1 calc R
H1B H 0.2888 0.5332 0.5604 0.048 Uiso 1 1 calc R
N2 N 0.1369(6) 0.1410(5) 0.1957(3) 0.0357(10) Uani 1 1 d .
N3 N 0.1301(6) -0.0467(5) 0.1798(3) 0.0372(10) Uani 1 1 d .
N4 N 0.1800(7) -0.0519(5) 0.3040(3) 0.0330(9) Uani 1 1 d .
H4 H 0.1875 -0.1593 0.3191 0.040 Uiso 1 1 calc R
N5 N 0.3155(7) 0.3394(5) 0.6483(3) 0.0432(11) Uani 1 1 d .
N6 N 0.3598(7) 0.2943(6) 0.7590(3) 0.0410(10) Uani 1 1 d .
N7 N 0.3398(7) 0.1004(5) 0.7225(3) 0.0390(10) Uani 1 1 d .
N8 N 0.2862(7) 0.0132(5) 0.5863(3) 0.0389(9) Uani 1 1 d .
O1 O 0.1532(5) 0.5450(4) 0.2847(3) 0.0409(9) Uani 1 1 d .
O2 O 0.2372(5) 0.4929(5) 0.0047(3) 0.0413(8) Uani 1 1 d .
H2A H 0.2760 0.4200 -0.0606 0.050 Uiso 1 1 d R
H2B H 0.3416 0.5619 0.0729 0.050 Uiso 1 1 d R
O3 O -0.3412(7) 0.1607(7) 0.1280(4) 0.0813(14) Uani 1 1 d .
H3B H -0.3063 0.1053 0.1828 0.098 Uiso 1 1 d R
H3C H -0.4736 0.1165 0.0960 0.098 Uiso 1 1 d R
C1 C 0.2006(7) 0.4772(6) 0.3734(4) 0.0321(10) Uani 1 1 d .
C2 C 0.1877(7) 0.2569(6) 0.3309(4) 0.0293(10) Uani 1 1 d .
C3 C 0.2168(7) 0.1327(6) 0.4024(4) 0.0300(10) Uani 1 1 d .
C4 C 0.2726(7) 0.1636(6) 0.5452(4) 0.0296(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'
Na Na 0.0362 0.0249 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Na1 O2 170.56(15) . .
O3 Na1 O2 87.44(14) . 2_565
O2 Na1 O2 84.89(12) . 2_565
O3 Na1 O1 96.44(14) . .
O2 Na1 O1 79.26(12) . .
O2 Na1 O1 98.29(12) 2_565 .
O3 Na1 N2 84.22(13) . .
O2 Na1 N2 101.70(13) . .
O2 Na1 N2 162.85(13) 2_565 .
O1 Na1 N2 67.92(11) . .
O3 Na1 N3 99.94(16) . 2
O2 Na1 N3 86.01(12) . 2
O2 Na1 N3 93.23(12) 2_565 2
O1 Na1 N3 160.36(15) . 2
N2 Na1 N3 102.95(13) . 2
O3 Na1 Na1 129.56(14) . 2_565
O2 Na1 Na1 42.54(8) . 2_565
O2 Na1 Na1 42.35(8) 2_565 2_565
O1 Na1 Na1 88.38(10) . 2_565
N2 Na1 Na1 141.79(13) . 2_565
N3 Na1 Na1 89.49(10) 2 2_565
C1 N1 H1A 120.0 . .
C1 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
N3 N2 C2 109.1(3) . .
N3 N2 Na1 134.5(3) . .
C2 N2 Na1 110.8(3) . .
N2 N3 N4 107.5(3) . .
N2 N3 Na1 117.1(2) . 2
N4 N3 Na1 135.3(3) . 2
N3 N4 C3 111.5(3) . .
N3 N4 H4 124.3 . .
C3 N4 H4 124.3 . .
C4 N5 N6 104.1(3) . .
N7 N6 N5 109.8(3) . .
N6 N7 N8 109.1(3) . .
C4 N8 N7 104.7(3) . .
C1 O1 Na1 117.5(3) . .
Na1 O2 Na1 95.11(12) . 2_565
Na1 O2 H2A 112.7 . .
Na1 O2 H2A 112.7 2_565 .
Na1 O2 H2B 112.6 . .
Na1 O2 H2B 112.7 2_565 .
H2A O2 H2B 110.3 . .
Na1 O3 H3B 110.1 . .
Na1 O3 H3C 136.9 . .
H3B O3 H3C 109.3 . .
O1 C1 N1 123.4(4) . .
O1 C1 C2 119.0(4) . .
N1 C1 C2 117.6(4) . .
N2 C2 C3 108.1(3) . .
N2 C2 C1 118.5(3) . .
C3 C2 C1 133.4(4) . .
N4 C3 C2 103.8(3) . .
N4 C3 C4 121.3(4) . .
C2 C3 C4 134.9(4) . .
N5 C4 N8 112.3(4) . .
N5 C4 C3 125.5(4) . .
N8 C4 C3 122.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 O3 2.350(5) .
Na1 O2 2.383(4) .
Na1 O2 2.392(3) 2_565
Na1 O1 2.427(3) .
Na1 N2 2.496(4) .
Na1 N3 2.519(4) 2
Na1 Na1 3.523(3) 2_565
N1 C1 1.299(5) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
N2 N3 1.310(5) .
N2 C2 1.361(5) .
N3 N4 1.341(4) .
N3 Na1 2.519(4) 2
N4 C3 1.350(5) .
N4 H4 0.8600 .
N5 C4 1.324(5) .
N5 N6 1.344(5) .
N6 N7 1.304(5) .
N7 N8 1.342(5) .
N8 C4 1.325(5) .
O1 C1 1.243(5) .
O2 Na1 2.392(3) 2_565
O2 H2A 0.8500 .
O2 H2B 0.8500 .
O3 H3B 0.8500 .
O3 H3C 0.8501 .
C1 C2 1.495(6) .
C2 C3 1.393(5) .
C3 C4 1.451(5) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Na1 N2 N3 70.8(4) . .
O2 Na1 N2 N3 -116.7(4) . .
O2 Na1 N2 N3 132.1(5) 2_565 .
O1 Na1 N2 N3 170.1(4) . .
N3 Na1 N2 N3 -28.1(5) 2 .
Na1 Na1 N2 N3 -134.2(4) 2_565 .
O3 Na1 N2 C2 -79.0(3) . .
O2 Na1 N2 C2 93.5(3) . .
O2 Na1 N2 C2 -17.8(7) 2_565 .
O1 Na1 N2 C2 20.3(3) . .
N3 Na1 N2 C2 -177.9(3) 2 .
Na1 Na1 N2 C2 76.0(4) 2_565 .
C2 N2 N3 N4 -1.1(5) . .
Na1 N2 N3 N4 -151.3(3) . .
C2 N2 N3 Na1 -178.8(3) . 2
Na1 N2 N3 Na1 31.1(5) . 2
N2 N3 N4 C3 0.9(5) . .
Na1 N3 N4 C3 178.0(3) 2 .
C4 N5 N6 N7 -1.2(5) . .
N5 N6 N7 N8 1.4(6) . .
N6 N7 N8 C4 -0.9(5) . .
O3 Na1 O1 C1 60.9(3) . .
O2 Na1 O1 C1 -127.6(3) . .
O2 Na1 O1 C1 149.2(3) 2_565 .
N2 Na1 O1 C1 -20.2(3) . .
N3 Na1 O1 C1 -85.5(5) 2 .
Na1 Na1 O1 C1 -169.5(3) 2_565 .
O3 Na1 O2 Na1 -35.8(9) . 2_565
O2 Na1 O2 Na1 0.0 2_565 2_565
O1 Na1 O2 Na1 -99.45(12) . 2_565
N2 Na1 O2 Na1 -163.98(13) . 2_565
N3 Na1 O2 Na1 93.60(12) 2 2_565
Na1 O1 C1 N1 -161.6(4) . .
Na1 O1 C1 C2 17.0(5) . .
N3 N2 C2 C3 0.9(5) . .
Na1 N2 C2 C3 158.6(3) . .
N3 N2 C2 C1 -178.8(4) . .
Na1 N2 C2 C1 -21.2(5) . .
O1 C1 C2 N2 4.0(7) . .
N1 C1 C2 N2 -177.3(4) . .
O1 C1 C2 C3 -175.7(5) . .
N1 C1 C2 C3 3.0(8) . .
N3 N4 C3 C2 -0.4(5) . .
N3 N4 C3 C4 179.7(4) . .
N2 C2 C3 N4 -0.3(5) . .
C1 C2 C3 N4 179.4(5) . .
N2 C2 C3 C4 179.6(5) . .
C1 C2 C3 C4 -0.7(9) . .
N6 N5 C4 N8 0.6(6) . .
N6 N5 C4 C3 -179.3(4) . .
N7 N8 C4 N5 0.2(6) . .
N7 N8 C4 C3 -179.9(4) . .
N4 C3 C4 N5 178.6(5) . .
C2 C3 C4 N5 -1.3(8) . .
N4 C3 C4 N8 -1.4(7) . .
C2 C3 C4 N8 178.7(5) . .
