#------------------------------------------------------------------------------
#$Date: 2022-08-06 14:54:44 +0300 (Sat, 06 Aug 2022) $
#$Revision: 277114 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/16/7061615.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_7061615
loop_
_publ_author_name
'Hu, Yong'
'Lu, Zu-Jia'
'Dong, Wen-Shuai'
'Zhang, Jian-Guo'
'Sinditskii, Valery P.'
_publ_section_title
;
 Detonation performance enhancement through a positional isomerism
 modification strategy
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13874
_journal_page_last               13879
_journal_paper_doi               10.1039/D2NJ02515A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C16 H22 N18 O10'
_chemical_formula_weight         626.52
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-04-23 deposited with the CCDC.	2022-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.504(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.1828(9)
_cell_length_b                   6.5037(8)
_cell_length_c                   11.7685(13)
_cell_measurement_reflns_used    646
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.614
_cell_measurement_theta_min      2.692
_cell_volume                     699.60(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3498
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.9938
_exptl_absorpt_correction_T_min  0.9611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1335
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                756
_reflns_number_total             1335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2nj02515a2.cif
_cod_data_source_block           210519h
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061613--7061616.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7061615
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6640(3) 0.2500 0.5667(2) 0.0710(10) Uani 1 2 d S . .
O2 O 0.1946(3) 0.2500 0.4200(2) 0.0693(10) Uani 1 2 d S . .
O3 O 0.9481(4) 0.2500 0.0197(3) 0.1188(17) Uani 1 2 d S . .
O4 O 0.7985(3) 0.2500 -0.1344(3) 0.0971(13) Uani 1 2 d S . .
O5 O 0.5690(3) 0.7500 0.2450(2) 0.0726(10) Uani 1 2 d S . .
H5C H 0.5038 0.7500 0.2916 0.109 Uiso 1 2 d SR . .
H5D H 0.5268 0.7500 0.1774 0.109 Uiso 1 2 d SR . .
N1 N 0.6345(3) 0.2500 0.3772(2) 0.0555(10) Uani 1 2 d S . .
N2 N 0.5736(4) 0.2500 0.4792(3) 0.0574(10) Uani 1 2 d S . .
N3 N 0.4312(4) 0.2500 0.4969(3) 0.0566(10) Uani 1 2 d S . .
N4 N 0.3347(3) 0.2500 0.0817(3) 0.0645(11) Uani 1 2 d S . .
N5 N 0.5602(4) 0.2500 -0.0107(2) 0.0596(11) Uani 1 2 d S . .
N6 N 0.7216(3) 0.2500 0.1512(3) 0.0574(10) Uani 1 2 d S . .
N7 N 0.5785(3) 0.2500 0.1787(2) 0.0475(9) Uani 1 2 d S . .
N8 N 0.8258(4) 0.2500 -0.0302(3) 0.0742(13) Uani 1 2 d S . .
C1 C 0.3278(5) 0.2500 0.4024(3) 0.0514(12) Uani 1 2 d S . .
C2 C 0.3786(4) 0.2500 0.2894(3) 0.0442(10) Uani 1 2 d S . .
C3 C 0.2874(4) 0.2500 0.1856(3) 0.0571(13) Uani 1 2 d S . .
H3A H 0.1868 0.2500 0.1900 0.069 Uiso 1 2 calc SR . .
C4 C 0.4818(4) 0.2500 0.0810(3) 0.0497(12) Uani 1 2 d S . .
C5 C 0.6987(4) 0.2500 0.0394(3) 0.0525(12) Uani 1 2 d S . .
C6 C 0.5312(4) 0.2500 0.2880(3) 0.0461(11) Uani 1 2 d S . .
N9 N 0.1381(3) 0.2500 0.6525(3) 0.0641(12) Uani 1 2 d S . .
H9A H 0.2241 0.2500 0.6962 0.077 Uiso 1 2 calc SR . .
H9B H 0.1573 0.2500 0.5789 0.077 Uiso 1 2 calc SR . .
C7 C 0.0559(4) 0.0626(7) 0.6758(3) 0.1043(14) Uani 1 1 d . . .
H7A H 0.0410 0.0577 0.7554 0.125 Uiso 1 1 calc R . .
H7B H 0.1103 -0.0562 0.6563 0.125 Uiso 1 1 calc R . .
H7C H -0.0372 0.0643 0.6310 0.125 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
H5C O5 H5D 108.5 . . ?
C6 N1 N2 111.5(3) . . ?
O1 N2 N3 116.7(3) . . ?
O1 N2 N1 115.0(3) . . ?
N3 N2 N1 128.3(3) . . ?
N2 N3 C1 118.4(3) . . ?
C3 N4 C4 114.7(3) . . ?
C5 N5 C4 101.6(3) . . ?
C5 N6 N7 99.8(3) . . ?
C4 N7 N6 110.7(3) . . ?
C4 N7 C6 122.3(3) . . ?
N6 N7 C6 127.0(3) . . ?
O3 N8 O4 125.0(4) . . ?
O3 N8 C5 118.1(3) . . ?
O4 N8 C5 117.0(4) . . ?
O2 C1 N3 117.9(4) . . ?
O2 C1 C2 123.6(4) . . ?
N3 C1 C2 118.5(3) . . ?
C6 C2 C3 120.0(3) . . ?
C6 C2 C1 114.8(3) . . ?
C3 C2 C1 125.2(4) . . ?
N4 C3 C2 125.0(4) . . ?
N4 C3 H3A 117.5 . . ?
C2 C3 H3A 117.5 . . ?
N5 C4 N4 127.8(4) . . ?
N5 C4 N7 108.3(3) . . ?
N4 C4 N7 123.9(3) . . ?
N6 C5 N5 119.5(3) . . ?
N6 C5 N8 119.5(4) . . ?
N5 C5 N8 121.0(3) . . ?
N1 C6 N7 117.4(3) . . ?
N1 C6 C2 128.4(3) . . ?
N7 C6 C2 114.2(3) . . ?
C7 N9 C7 111.6(4) 4_565 . ?
C7 N9 H9A 109.3 4_565 . ?
C7 N9 H9A 109.3 . . ?
C7 N9 H9B 109.3 4_565 . ?
C7 N9 H9B 109.3 . . ?
H9A N9 H9B 108.0 . . ?
N9 C7 H7A 109.5 . . ?
N9 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N9 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N2 1.259(4) . ?
O2 C1 1.260(4) . ?
O3 N8 1.216(4) . ?
O4 N8 1.228(4) . ?
O5 H5C 0.8500 . ?
O5 H5D 0.8501 . ?
N1 C6 1.345(4) . ?
N1 N2 1.372(4) . ?
N2 N3 1.344(4) . ?
N3 C1 1.390(5) . ?
N4 C3 1.336(4) . ?
N4 C4 1.352(5) . ?
N5 C5 1.350(5) . ?
N5 C4 1.354(4) . ?
N6 C5 1.312(4) . ?
N6 N7 1.383(4) . ?
N7 C4 1.384(4) . ?
N7 C6 1.396(4) . ?
N8 C5 1.489(5) . ?
C1 C2 1.452(5) . ?
C2 C6 1.403(5) . ?
C2 C3 1.413(5) . ?
C3 H3A 0.9300 . ?
N9 C7 1.473(4) 4_565 ?
N9 C7 1.473(4) . ?
N9 H9A 0.9000 . ?
N9 H9B 0.9000 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 N2 O1 180.0 . . . . ?
C6 N1 N2 N3 0.0 . . . . ?
O1 N2 N3 C1 180.0 . . . . ?
N1 N2 N3 C1 0.0 . . . . ?
C5 N6 N7 C4 0.0 . . . . ?
C5 N6 N7 C6 180.0 . . . . ?
N2 N3 C1 O2 180.0 . . . . ?
N2 N3 C1 C2 0.0 . . . . ?
O2 C1 C2 C6 180.0 . . . . ?
N3 C1 C2 C6 0.0 . . . . ?
O2 C1 C2 C3 0.0 . . . . ?
N3 C1 C2 C3 180.0 . . . . ?
C4 N4 C3 C2 0.0 . . . . ?
C6 C2 C3 N4 0.0 . . . . ?
C1 C2 C3 N4 180.0 . . . . ?
C5 N5 C4 N4 180.0 . . . . ?
C5 N5 C4 N7 0.0 . . . . ?
C3 N4 C4 N5 180.0 . . . . ?
C3 N4 C4 N7 0.0 . . . . ?
N6 N7 C4 N5 0.0 . . . . ?
C6 N7 C4 N5 180.0 . . . . ?
N6 N7 C4 N4 180.0 . . . . ?
C6 N7 C4 N4 0.0 . . . . ?
N7 N6 C5 N5 0.0 . . . . ?
N7 N6 C5 N8 180.0 . . . . ?
C4 N5 C5 N6 0.0 . . . . ?
C4 N5 C5 N8 180.0 . . . . ?
O3 N8 C5 N6 0.0 . . . . ?
O4 N8 C5 N6 180.0 . . . . ?
O3 N8 C5 N5 180.0 . . . . ?
O4 N8 C5 N5 0.0 . . . . ?
N2 N1 C6 N7 180.0 . . . . ?
N2 N1 C6 C2 0.0 . . . . ?
C4 N7 C6 N1 180.0 . . . . ?
N6 N7 C6 N1 0.0 . . . . ?
C4 N7 C6 C2 0.0 . . . . ?
N6 N7 C6 C2 180.0 . . . . ?
C3 C2 C6 N1 180.0 . . . . ?
C1 C2 C6 N1 0.0 . . . . ?
C3 C2 C6 N7 0.0 . . . . ?
C1 C2 C6 N7 180.0 . . . . ?
