#------------------------------------------------------------------------------
#$Date: 2025-08-21 23:04:39 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301851 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/83/7058314.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_7058314
loop_
_publ_author_name
'Xiong, Hualin'
'Cheng, Guangbin'
'Zhang, Zaichao'
'Yang, Hongwei'
_publ_section_title
;
 C8N12O10: a promising energetic compound with excellent detonation
 performance and desirable sensitivity
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7784
_journal_paper_doi               10.1039/C9NJ00955H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C8 N12 O10'
_chemical_formula_sum            'C8 N12 O10'
_chemical_formula_weight         424.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-31 deposited with the CCDC.    2019-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.429(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2116(12)
_cell_length_b                   5.9944(8)
_cell_length_c                   10.8652(11)
_cell_measurement_reflns_used    1836
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      3.65
_cell_volume                     726.94(14)
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_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  0.0555
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5466
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.463
_diffrn_reflns_theta_min         3.651
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       sheet
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0525
_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)+(0.0549P)²+1.5364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1021
_reflns_number_total             1330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj00955h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058313--7058314.cif.'
_cod_database_code               7058314
_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   0.945
_shelx_estimated_absorpt_t_max   0.993
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
C1 C 0.3285(3) 0.9310(5) 0.2830(3) 0.0158(7) Uani 1 1 d
C2 C 0.4165(3) 0.9626(5) 0.1259(3) 0.0159(7) Uani 1 1 d
C3 C 0.2379(3) 0.8761(6) 0.3667(3) 0.0185(7) Uani 1 1 d
C4 C 0.1564(3) 0.6982(6) 0.3738(3) 0.0196(7) Uani 1 1 d
N1 N 0.4519(2) 0.9486(5) 0.0054(2) 0.0177(6) Uani 1 1 d
N2 N 0.4216(2) 1.0510(5) 0.3216(2) 0.0211(7) Uani 1 1 d
N3 N 0.3207(2) 0.8711(5) 0.1601(2) 0.0166(6) Uani 1 1 d
N4 N 0.2164(2) 1.0138(5) 0.4584(2) 0.0211(7) Uani 1 1 d
N5 N 0.0865(2) 0.7188(5) 0.4608(3) 0.0252(7) Uani 1 1 d
N6 N 0.1514(3) 0.4931(5) 0.3019(3) 0.0247(7) Uani 1 1 d
O1 O 0.48281(19) 1.0735(4) 0.21509(19) 0.0204(6) Uani 1 1 d
O2 O 0.1171(2) 0.9144(4) 0.5183(2) 0.0271(6) Uani 1 1 d
O3 O 0.2561(2) 1.1904(4) 0.4973(2) 0.0312(6) Uani 1 1 d
O4 O 0.2435(2) 0.4410(4) 0.2576(2) 0.0301(6) Uani 1 1 d
O5 O 0.0584(3) 0.3868(5) 0.2949(3) 0.0433(8) 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'
O O 0.0106 0.0060 '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'
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
N2 C1 N3 115.5(3) .
N2 C1 C3 120.4(3) .
N3 C1 C3 124.0(3) .
N3 C2 O1 115.0(3) .
N3 C2 N1 123.9(3) .
O1 C2 N1 121.1(3) .
N4 C3 C4 105.2(3) .
N4 C3 C1 120.7(3) .
C4 C3 C1 134.0(3) .
N5 C4 C3 114.1(3) .
N5 C4 N6 118.7(3) .
C3 C4 N6 127.0(3) .
N1 N1 C2 112.1(3) 3_675
C1 N2 O1 103.1(2) .
C2 N3 C1 100.9(3) .
O3 N4 C3 135.8(3) .
O3 N4 O2 118.0(3) .
C3 N4 O2 106.2(3) .
C4 N5 O2 106.0(3) .
O5 N6 O4 126.3(3) .
O5 N6 C4 117.7(3) .
O4 N6 C4 115.9(3) .
C2 O1 N2 105.5(2) .
N5 O2 N4 108.4(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.303(4) .
C1 N3 1.378(4) .
C1 C3 1.463(4) .
C2 N3 1.292(4) .
C2 O1 1.340(4) .
C2 N1 1.407(4) .
C3 N4 1.333(4) .
C3 C4 1.411(5) .
C4 N5 1.290(4) .
C4 N6 1.455(4) .
N1 N1 1.257(5) 3_675
N2 O1 1.406(3) .
N4 O3 1.210(4) .
N4 O2 1.467(3) .
N5 O2 1.358(4) .
N6 O5 1.219(4) .
N6 O4 1.220(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139179232
