#------------------------------------------------------------------------------
#$Date: 2019-11-24 09:51:11 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237535 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/72/7237259.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_7237259
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         'C8 H12 Ag7 N19 O9'
_chemical_formula_sum            'C8 H12 Ag7 N19 O9'
_chemical_formula_weight         1273.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7239(14)
_cell_length_b                   13.7587(16)
_cell_length_c                   14.5684(13)
_cell_measurement_reflns_used    1668
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.96
_cell_volume                     2550.4(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_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  0.0752
_diffrn_reflns_av_unetI/netI     0.0966
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6239
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         2.961
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.346
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    3.317
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.983
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0489
_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)+(0.0218P)²+1.0498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1869
_reflns_number_total             2588
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ta12506f2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7237259
_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   0.674
_shelx_estimated_absorpt_t_max   0.815
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -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
Ag1 Ag 0.88015(13) 0.00835(10) 0.87728(12) 0.0230(4) Uani 1 1 d . . .
Ag2 Ag 0.37957(14) -0.02976(10) 0.87898(11) 0.0219(4) Uani 1 1 d . . .
Ag3 Ag 0.0000 0.24061(16) 0.7500 0.0187(4) Uani 1 2 d S T P
Ag4 Ag 0.29302(9) 0.23354(11) 0.83408(8) 0.0244(3) Uani 1 1 d . . .
C1 C 0.1282(19) -0.0301(11) 0.8886(13) 0.015(4) Uani 1 1 d . U .
C2 C 0.1213(17) -0.1283(11) 0.9301(13) 0.020(4) Uani 1 1 d . U .
H2A H 0.1595 -0.1749 0.8917 0.030 Uiso 1 1 calc R U .
H2B H 0.0474 -0.1478 0.9344 0.030 Uiso 1 1 calc R U .
H2C H 0.1524 -0.1271 0.9916 0.030 Uiso 1 1 calc R U .
C3 C 0.6268(17) 0.0140(12) 0.8839(13) 0.016(4) Uani 1 1 d . . .
C4 C 0.6224(18) 0.1153(11) 0.9141(12) 0.018(4) Uani 1 1 d . U .
H4A H 0.6471 0.1577 0.8646 0.027 Uiso 1 1 calc R U .
H4B H 0.6674 0.1238 0.9681 0.027 Uiso 1 1 calc R U .
H4C H 0.5499 0.1322 0.9300 0.027 Uiso 1 1 calc R U .
N1 N 0.2188(14) 0.0144(10) 0.8691(11) 0.018(4) Uani 1 1 d . . .
N2 N 0.1922(14) 0.1028(10) 0.8330(12) 0.018(4) Uani 1 1 d . U .
N3 N 0.0888(12) 0.1099(10) 0.8324(12) 0.015(4) Uani 1 1 d . U .
N4 N 0.0470(13) 0.0279(9) 0.8663(12) 0.016(4) Uani 1 1 d . . .
N5 N 0.5458(12) -0.0437(9) 0.8659(11) 0.015(4) Uani 1 1 d . U .
N6 N 0.5870(12) -0.1304(10) 0.8371(12) 0.020(4) Uani 1 1 d . U .
N7 N 0.6908(13) -0.1240(10) 0.8394(11) 0.016(4) Uani 1 1 d . . .
N8 N 0.7170(14) -0.0329(10) 0.8670(11) 0.016(4) Uani 1 1 d . . .
N9 N 0.1382(8) 0.2502(12) 0.5432(7) 0.016(3) Uani 1 1 d . U .
N10 N 0.5000 0.2852(15) 0.7500 0.012(5) Uani 1 2 d S TU P
O1 O 0.1334(11) 0.3259(9) 0.4945(8) 0.028(4) Uani 1 1 d . . .
O2 O 0.1349(13) 0.1684(10) 0.5078(9) 0.037(5) Uani 1 1 d . . .
O3 O 0.1484(7) 0.2608(11) 0.6295(6) 0.035(3) Uani 1 1 d . . .
O4 O 0.4221(9) 0.3333(9) 0.7795(8) 0.030(3) Uani 1 1 d . U .
O5 O 0.5000 0.1971(13) 0.7500 0.034(6) Uani 1 2 d S T 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'
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
N4 Ag1 N8 168.5(6) 1_655 .
N5 Ag2 N1 165.5(6) . .
N3 Ag3 N3 85.0(7) . 3_556
N3 Ag3 N6 94.0(4) . 5_455
N3 Ag3 N6 178.2(7) 3_556 5_455
N3 Ag3 N6 178.2(7) . 7_556
N3 Ag3 N6 94.0(4) 3_556 7_556
N6 Ag3 N6 87.0(8) 5_455 7_556
N3 Ag3 O3 94.3(5) . .
N3 Ag3 O3 94.8(5) 3_556 .
N6 Ag3 O3 86.8(5) 5_455 .
N6 Ag3 O3 84.3(5) 7_556 .
N3 Ag3 O3 94.8(5) . 3_556
N3 Ag3 O3 94.3(5) 3_556 3_556
N6 Ag3 O3 84.3(5) 5_455 3_556
N6 Ag3 O3 86.8(5) 7_556 3_556
O3 Ag3 O3 167.7(7) . 3_556
N2 Ag4 O4 154.7(5) . .
N2 Ag4 N7 110.9(4) . 5_455
O4 Ag4 N7 84.8(5) . 5_455
N1 C1 N4 109.8(15) . .
N1 C1 C2 123.8(19) . .
N4 C1 C2 126(2) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
N5 C3 N8 109.9(15) . .
N5 C3 C4 126.9(19) . .
N8 C3 C4 123.2(18) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C1 N1 N2 106.0(15) . .
C1 N1 Ag2 132.9(12) . .
N2 N1 Ag2 121.0(12) . .
N3 N2 N1 108.3(15) . .
N3 N2 Ag4 121.3(12) . .
N1 N2 Ag4 125.3(13) . .
N2 N3 N4 109.3(14) . .
N2 N3 Ag3 121.3(12) . .
N4 N3 Ag3 128.1(11) . .
N3 N4 C1 106.4(16) . .
N3 N4 Ag1 121.7(11) . 1_455
C1 N4 Ag1 131.9(12) . 1_455
C3 N5 N6 106.6(15) . .
C3 N5 Ag2 134.3(12) . .
N6 N5 Ag2 119.0(11) . .
N7 N6 N5 108.4(14) . .
N7 N6 Ag3 120.9(11) . 5_545
N5 N6 Ag3 128.2(12) . 5_545
N6 N7 N8 108.3(14) . .
N6 N7 Ag4 119.7(11) . 5_545
N8 N7 Ag4 130.0(12) . 5_545
C3 N8 N7 106.8(16) . .
C3 N8 Ag1 133.2(12) . .
N7 N8 Ag1 120.0(12) . .
O2 N9 O1 121.0(12) . .
O2 N9 O3 121.3(16) . .
O1 N9 O3 117.8(17) . .
O5 N10 O4 121.5(9) . 3_656
O5 N10 O4 121.5(9) . .
O4 N10 O4 117.0(19) 3_656 .
N9 O3 Ag3 125.6(8) . .
N10 O4 Ag4 111.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.146(16) 1_655
Ag1 N8 2.157(18) .
Ag2 N5 2.133(16) .
Ag2 N1 2.139(18) .
Ag3 N3 2.440(15) .
Ag3 N3 2.440(15) 3_556
Ag3 N6 2.446(15) 5_455
Ag3 N6 2.446(15) 7_556
Ag3 O3 2.594(9) .
Ag3 O3 2.594(9) 3_556
Ag4 N2 2.210(15) .
Ag4 O4 2.283(12) .
Ag4 N7 2.354(14) 5_455
C1 N1 1.34(2) .
C1 N4 1.35(2) .
C1 C2 1.48(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 N5 1.33(2) .
C3 N8 1.34(2) .
C3 C4 1.46(2) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
N1 N2 1.37(2) .
N2 N3 1.32(2) .
N3 N4 1.34(2) .
N4 Ag1 2.146(16) 1_455
N5 N6 1.369(19) .
N6 N7 1.32(2) .
N6 Ag3 2.446(15) 5_545
N7 N8 1.358(19) .
N7 Ag4 2.354(14) 5_545
N9 O2 1.239(19) .
N9 O1 1.262(18) .
N9 O3 1.272(13) .
N10 O5 1.21(2) .
N10 O4 1.267(15) 3_656
N10 O4 1.267(15) .
