#------------------------------------------------------------------------------
#$Date: 2022-03-04 23:21:10 +0100 (vie 04 de mar de 2022) $
#$Revision: 273402 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/11/7061191.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_7061191
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         'C6 H16 N16 Na4 O10, H4 O2'
_chemical_formula_sum            'C6 H20 N16 Na4 O12'
_chemical_formula_weight         600.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2021-12-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-01-03 deposited with the CCDC.	2022-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.8000(14)
_cell_length_b                   7.5000(15)
_cell_length_c                   24.200(5)
_cell_measurement_reflns_used    2821
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.6926
_cell_volume                     1234.2(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    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2553
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         3.112
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0844
_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)+10.7696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1096
_reflns_number_total             1138
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04594f2.cif
_cod_data_source_block           a_pl
_cod_depositor_comments
'Adding full bibliography for 7061189--7061194.cif.'
_cod_database_code               7061191
_shelx_shelxl_version_number     2018/3
_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   0.968
_shelx_estimated_absorpt_t_min   0.955
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H3B(0.5)
3.a Riding coordinates:
 O2(H2A,H2B), O1(H1A,H1B), O3(H3A,H3B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 -0.1031(4) 0.250000 0.56896(11) 0.0180(7) Uani 1 2 d S T P . .
Na2 Na 0.1743(4) 0.250000 0.75415(11) 0.0166(7) Uani 1 2 d S T P . .
N2 N 0.3238(10) 0.250000 0.6625(3) 0.0291(19) Uani 1 2 d S T P . .
O2 O -0.0994(5) 0.5353(5) 0.60833(15) 0.0225(9) Uani 1 1 d . . . . .
H2A H -0.205643 0.586432 0.600340 0.027 Uiso 1 1 d R U . . .
H2B H -0.005753 0.590552 0.593510 0.027 Uiso 1 1 d R U . . .
O4 O 0.1654(8) 0.250000 0.5019(2) 0.0239(14) Uani 1 2 d S T P . .
N5 N 0.6857(9) 0.250000 0.4835(3) 0.0221(16) Uani 1 2 d S T P . .
N1 N 0.2341(9) 0.250000 0.6139(3) 0.0252(17) Uani 1 2 d S T P . .
N3 N 0.5167(9) 0.250000 0.6552(3) 0.0231(16) Uani 1 2 d S T P . .
O1 O -0.0624(6) 0.0373(7) 0.72180(16) 0.0363(12) Uani 1 1 d . . . . .
H1A H -0.084364 0.000604 0.689567 0.044 Uiso 1 1 d R U . . .
H1B H -0.146244 0.015304 0.746337 0.044 Uiso 1 1 d R U . . .
N8 N 0.4486(9) 0.250000 0.4213(2) 0.0176(14) Uani 1 2 d S T P . .
N4 N 0.5559(9) 0.250000 0.6006(2) 0.0211(15) Uani 1 2 d S T P . .
N7 N 0.6194(9) 0.250000 0.3951(2) 0.0195(15) Uani 1 2 d S T P . .
C3 C 0.4925(11) 0.250000 0.4751(3) 0.0142(15) Uani 1 2 d S T P . .
N6 N 0.7623(9) 0.250000 0.4322(2) 0.0206(15) Uani 1 2 d S T P . .
C1 C 0.3793(10) 0.250000 0.5767(3) 0.0145(16) Uani 1 2 d S T P . .
C2 C 0.3352(11) 0.250000 0.5174(3) 0.0164(16) Uani 1 2 d S T P . .
O3 O 0.7088(9) 0.250000 0.2815(2) 0.043(2) Uani 1 2 d S T P . .
H3A H 0.683047 0.250000 0.315510 0.052 Uiso 1 2 d R U P . .
H3B H 0.822237 0.277980 0.270920 0.052 Uiso 0.5 1 d R U P . .
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
O2 Na1 O2 132.0(2) 8_565 . ?
O2 Na1 O4 105.20(12) . . ?
O2 Na1 O4 105.20(12) 8_565 . ?
O2 Na1 N5 109.88(11) 8_565 1_455 ?
O2 Na1 N5 109.88(11) . 1_455 ?
O2 Na1 N1 79.40(12) 8_565 . ?
O2 Na1 N1 79.40(12) . . ?
O2 Na1 N4 83.27(12) . 1_455 ?
O2 Na1 N4 83.26(12) 8_565 1_455 ?
O4 Na1 N5 83.1(2) . 1_455 ?
O4 Na1 N1 67.0(2) . . ?
N5 Na1 N1 150.2(2) 1_455 . ?
N4 Na1 O4 156.6(2) 1_455 . ?
N4 Na1 N5 73.5(2) 1_455 1_455 ?
N4 Na1 N1 136.3(2) 1_455 . ?
Na2 Na2 Na2 173.23(18) 6_557 6_657 ?
N2 Na2 Na2 61.99(18) . 6_657 ?
N2 Na2 Na2 111.2(2) . 6_557 ?
N2 Na2 N3 178.6(2) . 6_557 ?
N2 Na2 O1 84.95(17) . 3_556 ?
N2 Na2 O1 84.95(17) . 6_657 ?
N3 Na2 Na2 119.4(2) 6_557 6_657 ?
N3 Na2 Na2 67.36(17) 6_557 6_557 ?
N3 Na2 O1 96.11(17) 6_557 6_657 ?
N3 Na2 O1 96.11(17) 6_557 3_556 ?
O1 Na2 Na2 130.60(13) . 6_657 ?
O1 Na2 Na2 130.60(13) 8_565 6_657 ?
O1 Na2 Na2 46.43(12) 8_565 6_557 ?
O1 Na2 Na2 137.59(12) 6_657 6_557 ?
O1 Na2 Na2 44.73(11) 6_657 6_657 ?
O1 Na2 Na2 46.43(11) . 6_557 ?
O1 Na2 Na2 44.73(11) 3_556 6_657 ?
O1 Na2 Na2 137.59(12) 3_556 6_557 ?
O1 Na2 N2 89.02(17) . . ?
O1 Na2 N2 89.02(17) 8_565 . ?
O1 Na2 N3 89.94(16) 8_565 6_557 ?
O1 Na2 N3 89.94(17) . 6_557 ?
O1 Na2 O1 173.83(16) . 3_556 ?
O1 Na2 O1 80.5(2) 3_556 6_657 ?
O1 Na2 O1 173.83(16) 8_565 6_657 ?
O1 Na2 O1 97.69(19) . 6_657 ?
O1 Na2 O1 83.4(2) . 8_565 ?
O1 Na2 O1 97.69(19) 8_565 3_556 ?
N1 N2 Na2 127.9(5) . . ?
N3 N2 Na2 122.4(5) . . ?
N3 N2 N1 109.7(6) . . ?
Na1 O2 H2A 108.3 . . ?
Na1 O2 H2B 106.5 . . ?
H2A O2 H2B 109.2 . . ?
C2 O4 Na1 120.3(5) . . ?
C3 N5 Na1 133.6(5) . 1_655 ?
C3 N5 N6 104.0(6) . . ?
N6 N5 Na1 122.5(5) . 1_655 ?
N2 N1 Na1 142.8(5) . . ?
N2 N1 C1 105.0(6) . . ?
C1 N1 Na1 112.2(5) . . ?
N2 N3 Na2 108.3(4) . 6_657 ?
N2 N3 N4 109.2(6) . . ?
N4 N3 Na2 142.5(5) . 6_657 ?
Na2 O1 Na2 88.85(16) . 6_557 ?
Na2 O1 H1A 107.5 6_557 . ?
Na2 O1 H1A 129.8 . . ?
Na2 O1 H1B 57.8 6_557 . ?
Na2 O1 H1B 110.8 . . ?
H1A O1 H1B 118.1 . . ?
N7 N8 C3 105.8(6) . . ?
N3 N4 Na1 119.7(5) . 1_655 ?
C1 N4 Na1 136.1(5) . 1_655 ?
C1 N4 N3 104.3(6) . . ?
N8 N7 N6 108.5(5) . . ?
N5 C3 N8 111.7(6) . . ?
N5 C3 C2 127.4(7) . . ?
N8 C3 C2 120.8(7) . . ?
N7 N6 N5 110.0(6) . . ?
N1 C1 C2 120.6(6) . . ?
N4 C1 N1 111.9(6) . . ?
N4 C1 C2 127.5(6) . . ?
O4 C2 C3 118.2(6) . . ?
O4 C2 C1 119.8(7) . . ?
C1 C2 C3 121.9(6) . . ?
H3A O3 H3B 119.4 . . ?
H3A O3 H3B 119.4 . 8_565 ?
H3B O3 H3B 28.9 . 8_565 ?
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 O2 2.343(4) 8_565 ?
Na1 O2 2.343(4) . ?
Na1 O4 2.443(6) . ?
Na1 N5 2.518(7) 1_455 ?
Na1 N1 2.538(7) . ?
Na1 N4 2.441(7) 1_455 ?
Na2 Na2 3.4059(8) 6_557 ?
Na2 Na2 3.4060(8) 6_657 ?
Na2 N2 2.439(7) . ?
Na2 N3 2.442(7) 6_557 ?
Na2 O1 2.397(5) 8_565 ?
Na2 O1 2.397(5) . ?
Na2 O1 2.468(5) 6_657 ?
Na2 O1 2.468(5) 3_556 ?
N2 N1 1.324(9) . ?
N2 N3 1.324(9) . ?
O2 H2A 0.8401 . ?
O2 H2B 0.8402 . ?
O4 C2 1.214(9) . ?
N5 C3 1.330(10) . ?
N5 N6 1.346(9) . ?
N1 C1 1.337(9) . ?
N3 N4 1.348(9) . ?
O1 H1A 0.8405 . ?
O1 H1B 0.8398 . ?
N8 N7 1.324(9) . ?
N8 C3 1.334(9) . ?
N4 C1 1.333(9) . ?
N7 N6 1.324(9) . ?
C3 C2 1.482(10) . ?
C1 C2 1.465(10) . ?
O3 H3A 0.8402 . ?
O3 H3B 0.8400 . ?
O3 H3B 0.8401 8_565 ?
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 O4 C2 C3 180.000(2) . . . . ?
Na1 O4 C2 C1 0.000(3) . . . . ?
Na1 N5 C3 N8 180.000(2) 1_655 . . . ?
Na1 N5 C3 C2 0.000(4) 1_655 . . . ?
Na1 N5 N6 N7 180.000(2) 1_655 . . . ?
Na1 N1 C1 N4 180.000(2) . . . . ?
Na1 N1 C1 C2 0.000(3) . . . . ?
Na1 N4 C1 N1 180.000(3) 1_655 . . . ?
Na1 N4 C1 C2 0.000(5) 1_655 . . . ?
Na2 N2 N1 Na1 0.000(5) . . . . ?
Na2 N2 N1 C1 180.000(3) . . . . ?
Na2 N2 N3 Na2 0.000(3) . . . 6_657 ?
Na2 N2 N3 N4 180.000(3) . . . . ?
Na2 N3 N4 Na1 0.000(4) 6_657 . . 1_655 ?
Na2 N3 N4 C1 180.000(4) 6_657 . . . ?
N2 N1 C1 N4 0.000(3) . . . . ?
N2 N1 C1 C2 180.000(3) . . . . ?
N2 N3 N4 Na1 180.000(3) . . . 1_655 ?
N2 N3 N4 C1 0.000(4) . . . . ?
N5 C3 C2 O4 180.000(3) . . . . ?
N5 C3 C2 C1 0.000(4) . . . . ?
N1 N2 N3 Na2 180.000(2) . . . 6_657 ?
N1 N2 N3 N4 0.000(4) . . . . ?
N1 C1 C2 O4 0.000(4) . . . . ?
N1 C1 C2 C3 180.000(3) . . . . ?
N3 N2 N1 Na1 180.000(3) . . . . ?
N3 N2 N1 C1 0.000(4) . . . . ?
N3 N4 C1 N1 0.000(3) . . . . ?
N3 N4 C1 C2 180.000(3) . . . . ?
N8 N7 N6 N5 0.000(2) . . . . ?
N8 C3 C2 O4 0.000(4) . . . . ?
N8 C3 C2 C1 180.000(3) . . . . ?
N4 C1 C2 O4 180.000(3) . . . . ?
N4 C1 C2 C3 0.000(4) . . . . ?
N7 N8 C3 N5 0.000(3) . . . . ?
N7 N8 C3 C2 180.000(3) . . . . ?
C3 N5 N6 N7 0.000(2) . . . . ?
C3 N8 N7 N6 0.000(2) . . . . ?
N6 N5 C3 N8 0.000(2) . . . . ?
N6 N5 C3 C2 180.000(3) . . . . ?
