#------------------------------------------------------------------------------
#$Date: 2022-03-04 23:21:10 +0100 (Fri 04 de Mar de 2022) $
#$Revision: 273402 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/11/7061189.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_7061189
loop_
_publ_author_name
'Li, Haibo'
'Wang, Yanna'
'Wei, Zhenghe'
'Xia, Lianghong'
'Li, Zhimin'
'Zhang, Tonglai'
_publ_section_title
;
 Alkaline metal and alkaline earth metal salts of
 di(1H-tetrazol-5-yl)methanone (DTO): energetic catalysts for ammonium
 perchlorate decomposition
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4462
_journal_page_last               4469
_journal_paper_doi               10.1039/D1NJ04594F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C3 H6 N8 Na2 O4'
_chemical_formula_sum            'C3 H6 N8 Na2 O4'
_chemical_formula_weight         264.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                102.33(3)
_cell_angle_beta                 90.26(3)
_cell_angle_gamma                105.15(3)
_cell_formula_units_Z            2
_cell_length_a                   6.5949(13)
_cell_length_b                   8.7129(17)
_cell_length_c                   9.1609(18)
_cell_measurement_reflns_used    1820
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4623
_cell_measurement_theta_min      2.2804
_cell_volume                     495.36(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3918
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         2.280
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²+0.3870P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2067
_reflns_number_total             2206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04594f2.cif
_cod_data_source_block           bwn17286
_cod_depositor_comments
'Adding full bibliography for 7061189--7061194.cif.'
_cod_original_cell_volume        495.34(19)
_cod_database_code               7061189
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.948
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O2(H2A,H2B), O3(H3A,H3B), O4(H4A,H4B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.08554(12) 0.22564(8) 0.62495(7) 0.01799(19) Uani 1 1 d . . . . .
Na2 Na 0.42389(12) 0.28386(8) 0.93448(8) 0.01795(19) Uani 1 1 d . . . . .
O1 O 0.3888(2) 0.49495(15) 0.18024(13) 0.0186(3) Uani 1 1 d . . . . .
O2 O 0.1240(2) 0.37179(15) 0.87327(14) 0.0197(3) Uani 1 1 d . . . . .
H2A H 0.1459 0.4728 0.8820 0.024 Uiso 1 1 d R . . . .
H2B H 0.0406 0.3551 0.9407 0.024 Uiso 1 1 d R . . . .
O3 O 0.3601(2) 0.11091(15) 0.69970(14) 0.0193(3) Uani 1 1 d . . . . .
H3A H 0.3338 0.0093 0.6692 0.023 Uiso 1 1 d R . . . .
H3B H 0.4636 0.1420 0.6500 0.023 Uiso 1 1 d R . . . .
O4 O 0.7599(2) 0.27392(15) 1.03054(14) 0.0207(3) Uani 1 1 d . . . . .
H4A H 0.7640 0.2760 1.1226 0.025 Uiso 1 1 d R . . . .
H4B H 0.7571 0.1783 0.9865 0.025 Uiso 1 1 d R . . . .
N1 N 0.3098(2) 0.70332(17) 0.43859(16) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.2761(2) 0.76023(18) 0.58095(17) 0.0181(3) Uani 1 1 d . . . . .
N3 N 0.2290(2) 0.63864(18) 0.65138(16) 0.0177(3) Uani 1 1 d . . . . .
N4 N 0.2307(2) 0.49872(17) 0.55637(16) 0.0153(3) Uani 1 1 d . . . . .
N5 N 0.1765(2) 0.16976(17) 0.36775(16) 0.0158(3) Uani 1 1 d . . . . .
N6 N 0.1495(3) 0.01459(18) 0.29674(17) 0.0181(3) Uani 1 1 d . . . . .
N7 N 0.2066(3) 0.00942(18) 0.15666(17) 0.0196(3) Uani 1 1 d . . . . .
N8 N 0.2720(3) 0.15986(18) 0.13439(16) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.2812(3) 0.54237(19) 0.42629(18) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.3126(3) 0.4353(2) 0.28436(18) 0.0139(3) Uani 1 1 d . . . . .
C3 C 0.2521(3) 0.25656(19) 0.26606(18) 0.0136(3) 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'
Na Na 0.0362 0.0249 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Na2 Na1 Na1 115.34(4) . 2_556 ?
O2 Na1 Na1 142.09(5) . 2_556 ?
O2 Na1 Na2 43.77(4) . . ?
O2 Na1 O3 85.09(6) . . ?
O2 Na1 N1 94.09(6) . 2_566 ?
O2 Na1 N4 86.39(6) . . ?
O2 Na1 N5 155.37(6) . . ?
O2 Na1 N6 89.36(6) . 2_556 ?
O3 Na1 Na1 78.15(5) . 2_556 ?
O3 Na1 Na2 41.76(4) . . ?
O3 Na1 N1 165.96(5) . 2_566 ?
O3 Na1 N4 113.11(6) . . ?
O3 Na1 N6 82.28(5) . 2_556 ?
N1 Na1 Na1 94.32(5) 2_566 2_556 ?
N1 Na1 Na2 137.42(4) 2_566 . ?
N4 Na1 Na1 131.47(5) . 2_556 ?
N4 Na1 Na2 98.73(5) . . ?
N4 Na1 N1 80.78(5) . 2_566 ?
N5 Na1 Na1 59.39(5) . 2_556 ?
N5 Na1 Na2 125.18(5) . . ?
N5 Na1 O3 90.66(6) . . ?
N5 Na1 N1 95.69(6) . 2_566 ?
N5 Na1 N4 73.00(6) . . ?
N5 Na1 N6 114.13(6) . 2_556 ?
N6 Na1 Na1 55.05(4) 2_556 2_556 ?
N6 Na1 Na2 89.05(5) 2_556 . ?
N6 Na1 N1 83.69(6) 2_556 2_566 ?
N6 Na1 N4 163.55(6) 2_556 . ?
Na1 Na2 Na2 103.04(4) . 2_667 ?
Na1 Na2 H4B 134.6 . . ?
Na2 Na2 H4B 106.9 2_667 . ?
O1 Na2 Na1 118.62(5) 1_556 . ?
O1 Na2 Na1 79.17(5) 2_666 . ?
O1 Na2 Na2 43.27(4) 1_556 2_667 ?
O1 Na2 Na2 47.72(4) 2_666 2_667 ?
O1 Na2 O1 91.00(5) 2_666 1_556 ?
O1 Na2 H4B 96.7 2_666 . ?
O1 Na2 H4B 106.5 1_556 . ?
O2 Na2 Na1 42.21(4) . . ?
O2 Na2 Na2 74.84(5) . 2_667 ?
O2 Na2 O1 76.57(5) . 1_556 ?
O2 Na2 O1 82.49(5) . 2_666 ?
O2 Na2 O4 164.11(5) . . ?
O2 Na2 H4B 176.8 . . ?
O2 Na2 N8 96.40(6) . 1_556 ?
O3 Na2 Na1 44.75(4) . . ?
O3 Na2 Na2 134.12(5) . 2_667 ?
O3 Na2 O1 89.06(5) . 2_666 ?
O3 Na2 O1 162.91(6) . 1_556 ?
O3 Na2 O2 86.50(6) . . ?
O3 Na2 O4 106.29(6) . . ?
O3 Na2 H4B 90.4 . . ?
O3 Na2 N8 114.52(6) . 1_556 ?
O4 Na2 Na1 147.86(4) . . ?
O4 Na2 Na2 89.37(5) . 2_667 ?
O4 Na2 O1 88.24(6) . 2_666 ?
O4 Na2 O1 90.79(6) . 1_556 ?
O4 Na2 H4B 18.1 . . ?
O4 Na2 N8 86.93(6) . 1_556 ?
N8 Na2 Na1 115.67(5) 1_556 . ?
N8 Na2 Na2 109.04(5) 1_556 2_667 ?
N8 Na2 O1 65.93(5) 1_556 1_556 ?
N8 Na2 O1 156.33(6) 1_556 2_666 ?
N8 Na2 H4B 85.6 1_556 . ?
Na2 O1 Na2 89.00(5) 2_666 1_554 ?
C2 O1 Na2 115.56(11) . 1_554 ?
C2 O1 Na2 154.83(11) . 2_666 ?
Na1 O2 Na2 94.02(6) . . ?
Na1 O2 H2A 113.5 . . ?
Na1 O2 H2B 127.1 . . ?
Na2 O2 H2A 115.3 . . ?
Na2 O2 H2B 105.8 . . ?
H2A O2 H2B 101.4 . . ?
Na1 O3 H3A 113.7 . . ?
Na1 O3 H3B 106.0 . . ?
Na2 O3 Na1 93.49(6) . . ?
Na2 O3 H3A 133.8 . . ?
Na2 O3 H3B 107.0 . . ?
H3A O3 H3B 100.6 . . ?
Na2 O4 H4A 113.1 . . ?
Na2 O4 H4B 98.9 . . ?
H4A O4 H4B 106.3 . . ?
N2 N1 Na1 84.04(10) . 2_566 ?
N2 N1 C1 104.65(14) . . ?
C1 N1 Na1 110.89(11) . 2_566 ?
N3 N2 N1 109.60(14) . . ?
N2 N3 N4 109.74(14) . . ?
N3 N4 Na1 121.24(11) . . ?
N3 N4 C1 104.27(14) . . ?
C1 N4 Na1 133.21(11) . . ?
N6 N5 Na1 118.28(11) . . ?
N6 N5 C3 104.81(13) . . ?
C3 N5 Na1 136.91(11) . . ?
N5 N6 Na1 124.85(11) . 2_556 ?
N7 N6 Na1 122.65(11) . 2_556 ?
N7 N6 N5 109.12(14) . . ?
N8 N7 N6 109.84(14) . . ?
N7 N8 Na2 136.39(12) . 1_554 ?
N7 N8 C3 104.53(14) . . ?
C3 N8 Na2 118.93(11) . 1_554 ?
N1 C1 C2 121.26(15) . . ?
N4 C1 N1 111.73(15) . . ?
N4 C1 C2 126.97(15) . . ?
O1 C2 C1 120.10(15) . . ?
O1 C2 C3 119.42(15) . . ?
C3 C2 C1 120.48(14) . . ?
N5 C3 N8 111.70(14) . . ?
N5 C3 C2 128.21(15) . . ?
N8 C3 C2 120.09(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 Na1 3.973(2) 2_556 ?
Na1 Na2 3.4660(15) . ?
Na1 O2 2.3343(16) . ?
Na1 O3 2.4445(16) . ?
Na1 N1 2.9158(18) 2_566 ?
Na1 N4 2.5349(17) . ?
Na1 N5 2.4133(17) . ?
Na1 N6 2.5007(18) 2_556 ?
Na2 Na2 3.5659(18) 2_667 ?
Na2 O1 2.6388(17) 1_556 ?
Na2 O1 2.4448(16) 2_666 ?
Na2 O2 2.4036(16) . ?
Na2 O3 2.3129(16) . ?
Na2 O4 2.4097(17) . ?
Na2 H4B 2.6712 . ?
Na2 N8 2.4126(17) 1_556 ?
O1 Na2 2.6389(17) 1_554 ?
O1 Na2 2.4448(16) 2_666 ?
O1 C2 1.230(2) . ?
O2 H2A 0.8401 . ?
O2 H2B 0.8400 . ?
O3 H3A 0.8401 . ?
O3 H3B 0.8400 . ?
O4 H4A 0.8400 . ?
O4 H4B 0.8400 . ?
N1 Na1 2.9158(18) 2_566 ?
N1 N2 1.334(2) . ?
N1 C1 1.345(2) . ?
N2 N3 1.325(2) . ?
N3 N4 1.341(2) . ?
N4 C1 1.344(2) . ?
N5 N6 1.334(2) . ?
N5 C3 1.340(2) . ?
N6 Na1 2.5007(18) 2_556 ?
N6 N7 1.334(2) . ?
N7 N8 1.329(2) . ?
N8 Na2 2.4126(17) 1_554 ?
N8 C3 1.344(2) . ?
C1 C2 1.479(2) . ?
C2 C3 1.475(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 N1 N2 N3 109.99(13) 2_566 . . . ?
Na1 N1 C1 N4 -88.97(14) 2_566 . . . ?
Na1 N1 C1 C2 93.14(16) 2_566 . . . ?
Na1 N4 C1 N1 166.52(12) . . . . ?
Na1 N4 C1 C2 -15.7(3) . . . . ?
Na1 N5 N6 Na1 19.91(18) . . . 2_556 ?
Na1 N5 N6 N7 179.48(11) . . . . ?
Na1 N5 C3 N8 -179.45(13) . . . . ?
Na1 N5 C3 C2 1.0(3) . . . . ?
Na1 N6 N7 N8 160.32(12) 2_556 . . . ?
Na2 O1 C2 C1 -178.63(11) 1_554 . . . ?
Na2 O1 C2 C1 14.9(4) 2_666 . . . ?
Na2 O1 C2 C3 -165.3(2) 2_666 . . . ?
Na2 O1 C2 C3 1.1(2) 1_554 . . . ?
Na2 N8 C3 N5 -176.47(11) 1_554 . . . ?
Na2 N8 C3 C2 3.1(2) 1_554 . . . ?
O1 C2 C3 N5 176.64(17) . . . . ?
O1 C2 C3 N8 -2.9(3) . . . . ?
N1 N2 N3 N4 0.0(2) . . . . ?
N1 C1 C2 O1 8.4(3) . . . . ?
N1 C1 C2 C3 -171.35(15) . . . . ?
N2 N1 C1 N4 0.17(19) . . . . ?
N2 N1 C1 C2 -177.72(15) . . . . ?
N2 N3 N4 Na1 -168.57(11) . . . . ?
N2 N3 N4 C1 0.11(19) . . . . ?
N3 N4 C1 N1 -0.18(19) . . . . ?
N3 N4 C1 C2 177.57(16) . . . . ?
N4 C1 C2 O1 -169.14(16) . . . . ?
N4 C1 C2 C3 11.1(3) . . . . ?
N5 N6 N7 N8 0.2(2) . . . . ?
N6 N5 C3 N8 0.2(2) . . . . ?
N6 N5 C3 C2 -179.34(16) . . . . ?
N6 N7 N8 Na2 175.34(13) . . . 1_554 ?
N6 N7 N8 C3 -0.1(2) . . . . ?
N7 N8 C3 N5 -0.1(2) . . . . ?
N7 N8 C3 C2 179.51(15) . . . . ?
C1 N1 N2 N3 -0.09(19) . . . . ?
C1 C2 C3 N5 -3.6(3) . . . . ?
C1 C2 C3 N8 176.90(15) . . . . ?
C3 N5 N6 Na1 -159.81(12) . . . 2_556 ?
C3 N5 N6 N7 -0.25(19) . . . . ?
