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#$Date: 2022-10-26 12:35:20 +0300 (Wed, 26 Oct 2022) $
#$Revision: 278812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/59/8105987.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_8105987
loop_
_publ_author_name
'Lizhen, Chen'
'Yunzhang, Liu'
'Jianlong, Wang'
'Jun, Chen'
'Hongxia, Pan'
_publ_section_title
;
 The crystal structure of propan-2-one O-(2,4,6-trinitrophenyl) oxime,
 C9H8N4O7
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1223
_journal_page_last               1224
_journal_paper_doi               10.1515/ncrs-2019-0357
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C9 H8 N4 O7'
_chemical_formula_sum            'C9 H8 N4 O7'
_chemical_formula_weight         284.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.0595(11)
_cell_length_b                   14.8565(8)
_cell_length_c                   7.6437(4)
_cell_measurement_reflns_used    5572
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      3.15
_cell_volume                     2391.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0798
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22229
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_min         2.908
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       column
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 674 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0382P)²+1.1570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.892
_reflns_number_gt                1881
_reflns_number_total             2358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0357_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_database_code               8105987
_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   0.965
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.72042(15) 0.03319(19) 0.6271(4) 0.0194(7) Uani 1 1 d . . . . .
C2 C 0.71704(13) -0.05561(18) 0.6892(4) 0.0181(6) Uani 1 1 d . . . . .
C3 C 0.77024(14) -0.10623(19) 0.7243(4) 0.0203(6) Uani 1 1 d . . . . .
H3 H 0.7667 -0.1662 0.7661 0.024 Uiso 1 1 calc R U . . .
C4 C 0.82871(14) -0.0673(2) 0.6970(4) 0.0218(7) Uani 1 1 d . . . . .
C5 C 0.83530(15) 0.0201(2) 0.6385(4) 0.0214(7) Uani 1 1 d . . . . .
H5 H 0.8761 0.0462 0.6230 0.026 Uiso 1 1 calc R U . . .
C6 C 0.78106(15) 0.06829(19) 0.6034(4) 0.0214(7) Uani 1 1 d . . . . .
C7 C 0.57142(15) 0.11391(19) 0.6906(5) 0.0261(7) Uani 1 1 d . . . . .
C8 C 0.5560(2) 0.1464(3) 0.5117(6) 0.0462(11) Uani 1 1 d . . . . .
H8A H 0.5903 0.1853 0.4696 0.069 Uiso 1 1 calc R U . . .
H8B H 0.5162 0.1804 0.5146 0.069 Uiso 1 1 calc R U . . .
H8C H 0.5514 0.0948 0.4329 0.069 Uiso 1 1 calc R U . . .
C9 C 0.52183(16) 0.1205(3) 0.8297(6) 0.0416(10) Uani 1 1 d . . . . .
H9A H 0.5375 0.0923 0.9373 0.062 Uiso 1 1 calc R U . . .
H9B H 0.4832 0.0895 0.7909 0.062 Uiso 1 1 calc R U . . .
H9C H 0.5122 0.1840 0.8523 0.062 Uiso 1 1 calc R U . . .
N1 N 0.62352(12) 0.07988(16) 0.7390(4) 0.0233(6) Uani 1 1 d . . . . .
N2 N 0.65497(11) -0.10040(16) 0.7082(4) 0.0224(6) Uani 1 1 d . . . . .
N3 N 0.88636(13) -0.12163(19) 0.7215(4) 0.0306(7) Uani 1 1 d . . . . .
N4 N 0.78921(14) 0.16144(17) 0.5423(4) 0.0263(6) Uani 1 1 d . . . . .
O1 O 0.66920(10) 0.08483(14) 0.5932(3) 0.0257(5) Uani 1 1 d . . . . .
O2 O 0.61783(10) -0.09371(15) 0.5866(3) 0.0297(5) Uani 1 1 d . . . . .
O3 O 0.64571(10) -0.14297(15) 0.8419(3) 0.0298(5) Uani 1 1 d . . . . .
O4 O 0.87968(12) -0.20115(16) 0.7571(4) 0.0418(7) Uani 1 1 d . . . . .
O5 O 0.93755(10) -0.08382(17) 0.7043(4) 0.0448(7) Uani 1 1 d . . . . .
O6 O 0.83271(12) 0.20450(16) 0.6059(4) 0.0416(6) Uani 1 1 d . . . . .
O7 O 0.75232(13) 0.18958(14) 0.4311(4) 0.0374(6) 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'
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'
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
O1 C1 C6 119.7(3) . .
O1 C1 C2 124.0(3) . .
C6 C1 C2 116.3(3) . .
C3 C2 C1 122.6(3) . .
C3 C2 N2 117.1(2) . .
C1 C2 N2 120.2(3) . .
C2 C3 C4 118.0(3) . .
C2 C3 H3 121.0 . .
C4 C3 H3 121.0 . .
C3 C4 C5 122.3(3) . .
C3 C4 N3 119.3(3) . .
C5 C4 N3 118.3(3) . .
C6 C5 C4 118.0(3) . .
C6 C5 H5 121.0 . .
C4 C5 H5 121.0 . .
C5 C6 C1 122.8(3) . .
C5 C6 N4 117.1(3) . .
C1 C6 N4 120.1(3) . .
N1 C7 C8 126.1(3) . .
N1 C7 C9 115.2(3) . .
C8 C7 C9 118.8(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 N1 O1 109.0(3) . .
O3 N2 O2 125.4(3) . .
O3 N2 C2 117.3(3) . .
O2 N2 C2 117.2(3) . .
O4 N3 O5 124.8(3) . .
O4 N3 C4 117.7(3) . .
O5 N3 C4 117.6(3) . .
O6 N4 O7 125.1(3) . .
O6 N4 C6 117.0(3) . .
O7 N4 C6 117.9(3) . .
C1 O1 N1 110.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.349(4) .
C1 C6 1.391(4) .
C1 C2 1.404(4) .
C2 C3 1.376(4) .
C2 N2 1.474(4) .
C3 C4 1.376(4) .
C3 H3 0.9500 .
C4 C5 1.381(4) .
C4 N3 1.469(4) .
C5 C6 1.374(4) .
C5 H5 0.9500 .
C6 N4 1.471(4) .
C7 N1 1.263(4) .
C7 C8 1.486(5) .
C7 C9 1.494(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
N1 O1 1.474(3) .
N2 O3 1.218(4) .
N2 O2 1.219(4) .
N3 O4 1.221(4) .
N3 O5 1.223(3) .
N4 O6 1.219(4) .
N4 O7 1.225(4) .
