#------------------------------------------------------------------------------
#$Date: 2018-12-06 01:03:04 +0200 (Thu, 06 Dec 2018) $
#$Revision: 212384 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122698.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_7122698
loop_
_publ_author_name
'Xu, Jinjiang'
'Zheng, Shensheng'
'Huang, Shiliang'
'Tian, Yong'
'Liu, Yu'
'Zhang, Haobin'
'Sun, Jie'
_publ_section_title
;
 Host-guest energetic materials constructed by incorporating oxidizing gas
 molecule into organic lattice cavity toward high-energetic and
 low-sensitive performance
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC07347C
_journal_year                    2018
_chemical_formula_sum            'C12 H12 N26 O25'
_chemical_formula_weight         920.48
_chemical_name_common
'hexanitrohexaazaisowurtzitane and nitrous oxide'
_chemical_name_systematic        HNIW-N2O
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-11-19 deposited with the CCDC.
2018-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5768(17)
_cell_length_b                   13.256(2)
_cell_length_c                   23.625(4)
_cell_measurement_reflns_used    3687
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.74
_cell_volume                     2999.2(9)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24454
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         1.724
_diffrn_source                   'Bruker APEX-II CCD'
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.0604 before and 0.0417 after correction. 
The Ratio of minimum to maximum transmission is 0.8849. 
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0025(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0556
_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)+(0.0943P)²+3.3601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2283
_reflns_number_total             3722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc07347c2.cif
_cod_data_source_block           1
_cod_original_cell_volume        2999.3(9)
_cod_database_code               7122698
_shelx_shelxl_version_number     2017/1
_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   0.962
_shelx_estimated_absorpt_t_max   0.981
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
O1 O 0.4171(3) 0.2073(2) 0.22432(11) 0.0523(7) Uani 1 1 d . . .
O2 O 0.3067(2) 0.07298(17) 0.25276(11) 0.0414(6) Uani 1 1 d . . .
N1 N 0.4016(3) 0.13382(19) 0.25502(11) 0.0334(6) Uani 1 1 d . . .
N2 N 0.5030(2) 0.11794(18) 0.29517(10) 0.0283(5) Uani 1 1 d . . .
C1 C 0.4743(3) 0.0460(2) 0.34056(12) 0.0298(6) Uani 1 1 d . . .
H1 H 0.453543 -0.021370 0.325698 0.036 Uiso 1 1 calc R U .
N3 N 0.6080(3) 0.04860(18) 0.36965(10) 0.0298(5) Uani 1 1 d . . .
N4 N 0.7045(3) -0.0300(2) 0.35758(11) 0.0358(6) Uani 1 1 d . . .
O3 O 0.6576(3) -0.10773(17) 0.33904(13) 0.0518(7) Uani 1 1 d . . .
O4 O 0.8244(3) -0.01251(19) 0.37024(12) 0.0503(7) Uani 1 1 d . . .
C2 C 0.6626(3) 0.1524(2) 0.36783(12) 0.0274(6) Uani 1 1 d . . .
H2 H 0.763794 0.152694 0.361571 0.033 Uiso 1 1 calc R U .
N5 N 0.6268(3) 0.20649(18) 0.41907(10) 0.0291(5) Uani 1 1 d . . .
N6 N 0.7239(3) 0.2059(2) 0.46307(11) 0.0353(6) Uani 1 1 d . . .
O5 O 0.8397(3) 0.1756(2) 0.45235(11) 0.0476(6) Uani 1 1 d . . .
O6 O 0.6850(3) 0.2408(2) 0.50805(10) 0.0520(7) Uani 1 1 d . . .
C3 C 0.4801(3) 0.2105(2) 0.43352(12) 0.0310(6) Uani 1 1 d . . .
H3 H 0.464819 0.248219 0.468648 0.037 Uiso 1 1 calc R U .
N7 N 0.4185(3) 0.1100(2) 0.43663(11) 0.0381(6) Uani 1 1 d . . .
N8 N 0.3688(3) 0.0704(2) 0.48589(13) 0.0464(7) Uani 1 1 d . . .
O7 O 0.2937(4) -0.0027(2) 0.48199(14) 0.0755(10) Uani 1 1 d . . .
O8 O 0.4088(4) 0.1098(2) 0.52973(11) 0.0648(9) Uani 1 1 d . . .
C4 C 0.3557(3) 0.0845(2) 0.38217(13) 0.0327(7) Uani 1 1 d . . .
H4 H 0.280632 0.034821 0.386278 0.039 Uiso 1 1 calc R U .
N9 N 0.3030(3) 0.18160(19) 0.36195(11) 0.0327(6) Uani 1 1 d . . .
N10 N 0.1576(3) 0.2012(3) 0.37280(13) 0.0448(7) Uani 1 1 d . . .
O9 O 0.1231(3) 0.2888(2) 0.37049(13) 0.0597(8) Uani 1 1 d . . .
O10 O 0.0837(3) 0.1284(2) 0.37946(16) 0.0696(9) Uani 1 1 d . . .
C5 C 0.4004(3) 0.2604(2) 0.38233(13) 0.0316(6) Uani 1 1 d . . .
H5 H 0.349224 0.320484 0.394707 0.038 Uiso 1 1 calc R U .
N11 N 0.4997(3) 0.28557(18) 0.33931(11) 0.0312(6) Uani 1 1 d . . .
N12 N 0.4729(3) 0.3699(2) 0.30459(14) 0.0452(7) Uani 1 1 d . . .
O11 O 0.5549(3) 0.3838(2) 0.26625(12) 0.0586(8) Uani 1 1 d . . .
O12 O 0.3753(3) 0.4225(2) 0.31805(15) 0.0709(9) Uani 1 1 d . . .
C6 C 0.5838(3) 0.2043(2) 0.31723(12) 0.0279(6) Uani 1 1 d . . .
H6 H 0.649901 0.229157 0.288809 0.033 Uiso 1 1 calc R U .
O13 O 0.988(2) -0.0636(14) 0.4629(8) 0.167(3) Uani 0.5 1 d D . P
N13 N 1.000000 0.000000 0.500000 0.167(3) Uani 1 2 d DS . P
N14 N 1.002(3) 0.0591(16) 0.5333(9) 0.167(3) Uani 0.5 1 d D . 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'
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'
H H 0.0000 0.0000 '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
O2 N1 O1 126.3(3) . .
O2 N1 N2 117.2(2) . .
O1 N1 N2 116.5(2) . .
N1 N2 C1 118.3(2) . .
N1 N2 C6 119.7(2) . .
C1 N2 C6 110.2(2) . .
N3 C1 N2 99.5(2) . .
N3 C1 C4 109.3(2) . .
N2 C1 C4 112.3(2) . .
N3 C1 H1 111.7 . .
N2 C1 H1 111.7 . .
C4 C1 H1 111.7 . .
N4 N3 C1 117.4(2) . .
N4 N3 C2 116.6(2) . .
C1 N3 C2 108.7(2) . .
O3 N4 O4 127.4(3) . .
O3 N4 N3 117.2(3) . .
O4 N4 N3 115.3(2) . .
N5 C2 N3 110.7(2) . .
N5 C2 C6 107.8(2) . .
N3 C2 C6 105.1(2) . .
N5 C2 H2 111.0 . .
N3 C2 H2 111.0 . .
C6 C2 H2 111.0 . .
N6 N5 C3 118.1(2) . .
N6 N5 C2 117.5(2) . .
C3 N5 C2 116.5(2) . .
O5 N6 O6 126.2(3) . .
O5 N6 N5 117.3(3) . .
O6 N6 N5 116.4(3) . .
N5 C3 N7 111.8(2) . .
N5 C3 C5 107.7(2) . .
N7 C3 C5 103.1(2) . .
N5 C3 H3 111.3 . .
N7 C3 H3 111.3 . .
C5 C3 H3 111.3 . .
N8 N7 C4 121.3(3) . .
N8 N7 C3 122.4(3) . .
C4 N7 C3 109.5(2) . .
O7 N8 O8 126.4(3) . .
O7 N8 N7 116.8(3) . .
O8 N8 N7 116.8(3) . .
N7 C4 N9 103.1(2) . .
N7 C4 C1 109.0(2) . .
N9 C4 C1 109.2(2) . .
N7 C4 H4 111.7 . .
N9 C4 H4 111.7 . .
C1 C4 H4 111.7 . .
N10 N9 C4 115.8(3) . .
N10 N9 C5 115.1(2) . .
C4 N9 C5 107.3(2) . .
O10 N10 O9 127.9(3) . .
O10 N10 N9 116.5(3) . .
O9 N10 N9 115.5(3) . .
N11 C5 N9 110.6(2) . .
N11 C5 C3 108.7(2) . .
N9 C5 C3 105.0(2) . .
N11 C5 H5 110.8 . .
N9 C5 H5 110.8 . .
C3 C5 H5 110.8 . .
N12 N11 C5 118.5(3) . .
N12 N11 C6 118.9(3) . .
C5 N11 C6 117.0(2) . .
O12 N12 O11 127.5(3) . .
O12 N12 N11 116.4(3) . .
O11 N12 N11 115.9(3) . .
N11 C6 N2 114.5(2) . .
N11 C6 C2 108.6(2) . .
N2 C6 C2 100.4(2) . .
N11 C6 H6 110.9 . .
N2 C6 H6 110.9 . .
C2 C6 H6 110.9 . .
O13 N13 O13 180.0 5_756 .
O13 N13 N14 176(2) 5_756 5_756
O13 N13 N14 176(2) . .
N14 N13 N14 180.0(16) 5_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 N1 1.223(3) .
O2 N1 1.216(3) .
N1 N2 1.374(3) .
N2 C1 1.461(4) .
N2 C6 1.477(4) .
C1 N3 1.453(4) .
C1 C4 1.587(4) .
C1 H1 0.9800 .
N3 N4 1.422(3) .
N3 C2 1.473(4) .
N4 O3 1.206(3) .
N4 O4 1.209(4) .
C2 N5 1.448(4) .
C2 C6 1.572(4) .
C2 H2 0.9800 .
N5 N6 1.395(3) .
N5 C3 1.447(4) .
N6 O5 1.206(4) .
N6 O6 1.217(4) .
C3 N7 1.459(4) .
C3 C5 1.575(4) .
C3 H3 0.9800 .
N7 N8 1.362(4) .
N7 C4 1.460(4) .
N8 O7 1.210(4) .
N8 O8 1.222(4) .
C4 N9 1.463(4) .
C4 H4 0.9800 .
N9 N10 1.439(4) .
N9 C5 1.481(4) .
N10 O10 1.207(4) .
N10 O9 1.207(4) .
C5 N11 1.431(4) .
C5 H5 0.9800 .
N11 N12 1.410(4) .
N11 C6 1.442(4) .
N12 O12 1.209(4) .
N12 O11 1.213(4) .
C6 H6 0.9800 .
O13 N13 1.2208(10) .
N13 N14 1.1107(10) 5_756
N13 N14 1.1107(10) .
