#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:51:11 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/72/7237262.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_7237262
loop_
_publ_author_name
'Sun, Qi'
'Li, Xin'
'Lin, Qiuhan'
'Lu, Ming'
_publ_section_title
;
 Dancing with 5-substituted monotetrazoles, oxygen-rich ions, and silver:
 towards primary explosives with positive oxygen balance and excellent
 energetic performance
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4611
_journal_paper_doi               10.1039/C8TA12506F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C4 H8 Ag7 N23 O9'
_chemical_formula_sum            'C4 H8 Ag7 N23 O9'
_chemical_formula_weight         1277.42
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-28 deposited with the CCDC.
2019-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                93.300(2)
_cell_angle_beta                 97.259(2)
_cell_angle_gamma                105.496(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0494(4)
_cell_length_b                   9.2238(5)
_cell_length_c                   9.4011(5)
_cell_measurement_reflns_used    3830
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      3.16
_cell_volume                     581.67(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.419
_diffrn_reflns_theta_min         2.194
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.865
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    3.647
_exptl_crystal_description       plate
_exptl_crystal_F_000             594
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.051
_refine_diff_density_min         -3.054
_refine_diff_density_rms         0.400
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     520
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0623
_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)+(0.1077P)²+6.6591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1799
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3477
_reflns_number_total             3985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta12506f2.cif
_cod_data_source_block           1_CCDC4
_cod_database_code               7237262
_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_min   0.592
_shelx_estimated_absorpt_t_max   0.844
loop_
_space_group_symop_operation_xyz
'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
Ag1 Ag 0.3100(5) 0.5482(4) 0.3954(4) 0.0280(8) Uani 1 1 d . . . . .
Ag2 Ag 0.2393(5) 0.7977(3) 0.6566(3) 0.0255(7) Uani 1 1 d . . . . .
Ag3 Ag 0.5471(4) 0.7723(3) 1.0800(3) 0.0163(6) Uani 1 1 d . . . . .
Ag4 Ag 0.5326(4) 1.2182(3) 0.6251(3) 0.0167(6) Uani 1 1 d . . . . .
Ag5 Ag 0.0389(4) -0.1253(3) 0.1694(3) 0.0161(6) Uani 1 1 d . . . . .
Ag6 Ag 0.0483(4) 0.3450(3) 0.6975(3) 0.0189(6) Uani 1 1 d . . . . .
Ag7 Ag 0.2588(5) 0.2919(3) 0.0832(3) 0.0238(7) Uani 1 1 d . . . . .
C1A C 0.045(5) 0.077(4) 0.464(3) 0.009(5) Uani 1 1 d . U . . .
C1B C 0.584(5) 1.030(4) 0.344(4) 0.018(8) Uani 1 1 d . U . . .
C1C C 0.562(5) 0.489(4) 0.875(3) 0.007(7) Uani 1 1 d . U . . .
C1D C 0.021(5) 0.637(4) -0.097(4) 0.015(6) Uani 1 1 d . U . . .
N1A N 0.095(4) 0.229(3) 0.511(3) 0.017(5) Uani 1 1 d . U . . .
N2A N 0.167(4) 0.300(3) 0.399(3) 0.010(4) Uani 1 1 d . U . . .
N3A N 0.168(4) 0.203(3) 0.292(3) 0.010(4) Uani 1 1 d . U . . .
N4A N 0.099(4) 0.069(3) 0.330(3) 0.011(4) Uani 1 1 d . U . . .
N5A N -0.035(5) -0.036(3) 0.533(3) 0.022(7) Uani 1 1 d . U . . .
H5A1 H -0.0599 -0.1291 0.4936 0.026 Uiso 1 1 calc R U . . .
H5A2 H -0.0651 -0.0196 0.6199 0.026 Uiso 1 1 calc R U . . .
N1B N 0.523(4) 0.882(3) 0.285(3) 0.008(5) Uani 1 1 d . U . . .
N2B N 0.434(4) 0.794(3) 0.380(3) 0.013(6) Uani 1 1 d . U . . .
N3B N 0.425(4) 0.882(3) 0.489(3) 0.015(6) Uani 1 1 d . U . . .
N4B N 0.511(4) 1.035(3) 0.466(3) 0.017(6) Uani 1 1 d . U . . .
N5B N 0.683(4) 1.147(3) 0.283(3) 0.009(5) Uani 1 1 d . U . . .
H5B1 H 0.7051 1.2392 0.3242 0.011 Uiso 1 1 calc R U . . .
H5B2 H 0.7264 1.1327 0.2009 0.011 Uiso 1 1 calc R U . . .
N1C N 0.532(4) 0.429(3) 0.739(3) 0.007(5) Uani 1 1 d . U . . .
N2C N 0.481(4) 0.538(3) 0.666(3) 0.014(6) Uani 1 1 d . U . . .
N3C N 0.479(4) 0.648(3) 0.755(3) 0.008(5) Uani 1 1 d . U . . .
N4C N 0.530(4) 0.620(3) 0.897(3) 0.011(6) Uani 1 1 d . U . . .
N5C N 0.589(4) 0.400(3) 0.998(3) 0.020(7) Uani 1 1 d . U . . .
H5C1 H 0.5832 0.4365 1.0855 0.024 Uiso 1 1 calc R U . . .
H5C2 H 0.6110 0.3116 0.9837 0.024 Uiso 1 1 calc R U . . .
N6C N 0.345(5) 0.027(4) -0.070(4) 0.023(7) Uani 1 1 d . U . . .
N1D N 0.047(4) 0.682(3) 0.033(3) 0.012(5) Uani 1 1 d . U . . .
N2D N 0.105(4) 0.573(3) 0.111(3) 0.017(5) Uani 1 1 d . U . . .
N3D N 0.108(4) 0.461(3) 0.014(3) 0.013(4) Uani 1 1 d . U . . .
N4D N 0.055(4) 0.496(3) -0.118(3) 0.011(5) Uani 1 1 d . U . . .
N5D N -0.039(4) 0.703(3) -0.219(3) 0.012(6) Uani 1 1 d . U . . .
H5D1 H -0.0656 0.7904 -0.2089 0.014 Uiso 1 1 calc R U . . .
H5D2 H -0.0505 0.6564 -0.3051 0.014 Uiso 1 1 calc R U . . .
O1C O 0.323(4) 0.062(3) 0.058(3) 0.033(7) Uani 1 1 d . U . . .
O2C O 0.399(4) -0.081(3) -0.108(3) 0.025(6) Uani 1 1 d . U . . .
O3C O 0.279(4) 0.097(4) -0.169(3) 0.032(7) Uani 1 1 d . . . . .
N6A N 0.782(6) 0.549(4) 0.387(4) 0.024(6) Uani 0.50(4) 1 d D U P A 1
O1A O 0.641(7) 0.440(4) 0.334(6) 0.029(9) Uani 0.50(4) 1 d D U P A 1
O2A O 0.903(7) 0.536(5) 0.489(5) 0.026(8) Uani 0.50(4) 1 d D U P A 1
O3A O 0.802(7) 0.674(4) 0.338(5) 0.024(8) Uani 0.50(4) 1 d D U P A 1
N6Z N 0.798(6) 0.544(4) 0.395(4) 0.023(6) Uani 0.50(4) 1 d D U P A 2
O1Z O 0.664(7) 0.495(6) 0.291(4) 0.029(9) Uani 0.50(4) 1 d D U P A 2
O2Z O 0.807(8) 0.470(5) 0.500(5) 0.027(8) Uani 0.50(4) 1 d D U P A 2
O3Z O 0.922(7) 0.668(4) 0.394(5) 0.028(8) Uani 0.50(4) 1 d D U P A 2
N6B N 0.808(4) 1.060(2) 0.894(2) 0.010(3) Uani 0.87(3) 1 d D U P B 3
O1B O 0.845(4) 0.938(2) 0.930(2) 0.011(4) Uani 0.87(3) 1 d D U P B 3
O2B O 0.798(4) 1.087(2) 0.763(2) 0.010(3) Uani 0.87(3) 1 d D U P B 3
O3B O 0.780(4) 1.150(2) 0.990(2) 0.010(4) Uani 0.87(3) 1 d D U P B 3
N6Y N 0.786(14) 1.091(9) 0.927(9) 0.010(3) Uiso 0.13(3) 1 d D U P B 4
O1Y O 0.85(2) 1.141(14) 1.058(10) 0.010(4) Uiso 0.13(3) 1 d D U P B 4
O2Y O 0.80(3) 0.962(11) 0.882(14) 0.010(4) Uiso 0.13(3) 1 d D U P B 4
O3Y O 0.71(2) 1.169(13) 0.841(13) 0.010(3) Uiso 0.13(3) 1 d D U P B 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'
Ag Ag -0.8971 1.1015 '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
N2B Ag1 N2A 176.1(10) . .
N3B Ag2 N5D 163.2(10) . 1_556
N3B Ag2 O2C 110.7(9) . 1_566
N5D Ag2 O2C 83.4(9) 1_556 1_566
N3B Ag2 N3C 91.8(10) . .
N5D Ag2 N3C 101.4(9) 1_556 .
O2C Ag2 N3C 72.9(8) 1_566 .
N4C Ag3 N1B 166.9(10) . 1_556
N4C Ag3 O2C 83.2(8) . 1_566
N1B Ag3 O2C 103.8(9) 1_556 1_566
N4C Ag3 Ag5 97.6(8) . 1_666
N1B Ag3 Ag5 89.2(7) 1_556 1_666
O2C Ag3 Ag5 117.1(6) 1_566 1_666
N4B Ag4 N1C 165.7(10) . 1_565
N4B Ag4 O3Y 107(3) . .
N1C Ag4 O3Y 87(3) 1_565 .
N1D Ag5 N4A 166.8(10) 1_545 .
N1D Ag5 Ag3 88.3(8) 1_545 1_444
N4A Ag5 Ag3 104.2(7) . 1_444
N1A Ag6 N4D 168.4(11) . 1_556
N3D Ag7 N3A 111.7(10) . .
N3D Ag7 O1C 152.9(10) . .
N3A Ag7 O1C 80.9(10) . .
N3D Ag7 N5C 99.3(10) . 1_554
N3A Ag7 N5C 134.1(9) . 1_554
O1C Ag7 N5C 86.6(10) . 1_554
N5A C1A N4A 126(3) . .
N5A C1A N1A 128(3) . .
N4A C1A N1A 106(3) . .
N4B C1B N5B 126(3) . .
N4B C1B N1B 108(3) . .
N5B C1B N1B 126(3) . .
N4C C1C N1C 117(3) . .
N4C C1C N5C 120(3) . .
N1C C1C N5C 122(3) . .
N1D C1D N4D 112(3) . .
N1D C1D N5D 131(3) . .
N4D C1D N5D 118(3) . .
N2A N1A C1A 105(3) . .
N2A N1A Ag6 123(2) . .
C1A N1A Ag6 132(2) . .
N3A N2A N1A 111(3) . .
N3A N2A Ag1 121(2) . .
N1A N2A Ag1 127(2) . .
N4A N3A N2A 108(3) . .
N4A N3A Ag7 133(2) . .
N2A N3A Ag7 119(2) . .
N3A N4A C1A 110(3) . .
N3A N4A Ag5 119(2) . .
C1A N4A Ag5 130(2) . .
N2B N1B C1B 109(3) . .
N2B N1B Ag3 117.7(19) . 1_554
C1B N1B Ag3 133(2) . 1_554
N3B N2B N1B 107(3) . .
N3B N2B Ag1 116(2) . .
N1B N2B Ag1 137(2) . .
N2B N3B N4B 110(3) . .
N2B N3B Ag2 121(2) . .
N4B N3B Ag2 127(2) . .
C1B N4B N3B 105(3) . .
C1B N4B Ag4 132(3) . .
N3B N4B Ag4 122(2) . .
C1C N1C N2C 102(3) . .
C1C N1C Ag4 137(2) . 1_545
N2C N1C Ag4 120.3(19) . 1_545
N3C N2C N1C 110(3) . .
N2C N3C N4C 111(2) . .
N2C N3C Ag2 112.7(19) . .
N4C N3C Ag2 129(2) . .
C1C N4C N3C 100(2) . .
C1C N4C Ag3 136(2) . .
N3C N4C Ag3 124(2) . .
C1C N5C Ag7 110(2) . 1_556
O2C N6C O1C 125(3) . .
O2C N6C O3C 117(3) . .
O1C N6C O3C 117(3) . .
C1D N1D N2D 107(3) . .
C1D N1D Ag5 140(2) . 1_565
N2D N1D Ag5 113(2) . 1_565
N3D N2D N1D 107(3) . .
N4D N3D N2D 109(3) . .
N4D N3D Ag7 130(2) . .
N2D N3D Ag7 119(2) . .
N3D N4D C1D 105(3) . .
N3D N4D Ag6 120(2) . 1_554
C1D N4D Ag6 135(2) . 1_554
C1D N5D Ag2 110(2) . 1_554
N6C O1C Ag7 112(2) . .
N6C O2C Ag2 114(2) . 1_544
N6C O2C Ag3 120(2) . 1_544
Ag2 O2C Ag3 120.7(9) 1_544 1_544
O1A N6A O2A 121(2) . .
O1A N6A O3A 120(2) . .
O2A N6A O3A 119(2) . .
O2Z N6Z O1Z 120(2) . .
O2Z N6Z O3Z 120(2) . .
O1Z N6Z O3Z 120(2) . .
O2B N6B O3B 121.8(18) . .
O2B N6B O1B 119.8(17) . .
O3B N6B O1B 118.4(17) . .
O3Y N6Y O2Y 120(2) . .
O3Y N6Y O1Y 120(2) . .
O2Y N6Y O1Y 120(2) . .
N6Y O3Y Ag4 157(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2B 2.23(3) .
Ag1 N2A 2.25(3) .
Ag2 N3B 2.22(3) .
Ag2 N5D 2.40(3) 1_556
Ag2 O2C 2.42(2) 1_566
Ag2 N3C 2.58(3) .
Ag3 N4C 2.13(3) .
Ag3 N1B 2.17(3) 1_556
Ag3 O2C 2.57(3) 1_566
Ag3 Ag5 3.322(4) 1_666
Ag4 N4B 2.15(3) .
Ag4 N1C 2.17(3) 1_565
Ag4 O3Y 2.39(9) .
Ag5 N1D 2.15(3) 1_545
Ag5 N4A 2.19(3) .
Ag5 Ag3 3.322(4) 1_444
Ag6 N1A 2.11(3) .
Ag6 N4D 2.15(3) 1_556
Ag7 N3D 2.19(3) .
Ag7 N3A 2.28(3) .
Ag7 O1C 2.29(3) .
Ag7 N5C 2.53(3) 1_554
C1A N5A 1.30(4) .
C1A N4A 1.37(4) .
C1A N1A 1.38(4) .
C1B N4B 1.32(5) .
C1B N5B 1.33(4) .
C1B N1B 1.37(5) .
C1C N4C 1.30(4) .
C1C N1C 1.33(4) .
C1C N5C 1.47(4) .
C1D N1D 1.25(4) .
C1D N4D 1.39(5) .
C1D N5D 1.40(4) .
N1A N2A 1.35(4) .
N2A N3A 1.31(4) .
N3A N4A 1.29(4) .
N1B N2B 1.35(4) .
N1B Ag3 2.17(3) 1_554
N2B N3B 1.29(4) .
N3B N4B 1.42(4) .
N1C N2C 1.35(4) .
N1C Ag4 2.17(3) 1_545
N2C N3C 1.28(4) .
N3C N4C 1.39(3) .
N5C Ag7 2.53(3) 1_556
N6C O2C 1.20(4) .
N6C O1C 1.27(4) .
N6C O3C 1.28(4) .
N1D N2D 1.39(4) .
N1D Ag5 2.15(3) 1_565
N2D N3D 1.34(4) .
N3D N4D 1.34(4) .
N4D Ag6 2.15(3) 1_554
N5D Ag2 2.40(3) 1_554
O2C Ag2 2.42(2) 1_544
O2C Ag3 2.57(3) 1_544
N6A O1A 1.23(3) .
N6A O2A 1.23(3) .
N6A O3A 1.24(3) .
N6Z O2Z 1.23(3) .
N6Z O1Z 1.24(3) .
N6Z O3Z 1.24(3) .
N6B O2B 1.26(2) .
N6B O3B 1.27(2) .
N6B O1B 1.28(2) .
N6Y O3Y 1.27(2) .
N6Y O2Y 1.27(2) .
N6Y O1Y 1.27(2) .
