#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:58:15 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235856.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_7235856
loop_
_publ_author_name
'Yu, Qiong'
'Wang, Zhixin'
'Wu, Bo'
'Yang, Hongwei'
'Ju, Xuehai'
'Lu, Chunxu'
'Cheng, Guangbin'
_publ_section_title
;
 A study of N-trinitroethyl-substituted aminofurazans: high detonation
 performance energetic compounds with good oxygen balance
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              8156
_journal_paper_doi               10.1039/C4TA06974A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C8 H4 N16 O18'
_chemical_formula_sum            'C8 H4 N16 O18'
_chemical_formula_weight         612.27
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-04-01 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.562(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.6324(7)
_cell_length_b                   9.7348(10)
_cell_length_c                   14.8237(13)
_cell_measurement_reflns_used    1253
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      3.42
_cell_volume                     1089.12(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6347
_diffrn_reflns_theta_full        25.75
_diffrn_reflns_theta_max         25.75
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0429
_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)+(0.0227P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0734
_reflns_number_gt                1285
_reflns_number_total             2048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta06974a2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7235856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5328(3) 0.6758(2) 0.49412(15) 0.0209(6) Uani 1 1 d .
C2 C 0.4680(3) 0.7356(2) 0.40776(14) 0.0187(5) Uani 1 1 d .
C3 C 0.4216(3) 0.7149(2) 0.23860(14) 0.0182(5) Uani 1 1 d .
H3A H 0.4775 0.8069 0.2431 0.022 Uiso 1 1 calc R
H3B H 0.3099 0.7213 0.1953 0.022 Uiso 1 1 calc R
C4 C 0.5459(3) 0.6124(2) 0.20193(14) 0.0199(5) Uani 1 1 d .
N1 N 0.6163(3) 0.7704(2) 0.54613(13) 0.0309(5) Uani 1 1 d .
N2 N 0.5133(3) 0.8643(2) 0.40806(12) 0.0283(5) Uani 1 1 d .
N3 N 0.5293(2) 0.54325(19) 0.53022(12) 0.0254(5) Uani 1 1 d .
N4 N 0.3817(2) 0.67440(18) 0.32779(11) 0.0175(4) Uani 1 1 d .
N5 N 0.2095(2) 0.62181(19) 0.33304(13) 0.0230(5) Uani 1 1 d .
N6 N 0.4527(3) 0.4797(2) 0.16726(15) 0.0284(5) Uani 1 1 d .
N7 N 0.6213(3) 0.6764(2) 0.12227(14) 0.0287(5) Uani 1 1 d .
N8 N 0.7038(2) 0.5717(2) 0.27194(14) 0.0260(5) Uani 1 1 d .
O1 O 0.6091(2) 0.88683(17) 0.49388(11) 0.0358(5) Uani 1 1 d .
O2 O 0.1238(2) 0.58446(16) 0.26127(11) 0.0309(4) Uani 1 1 d .
O3 O 0.1682(2) 0.61749(17) 0.40860(11) 0.0302(4) Uani 1 1 d .
O4 O 0.3946(2) 0.41210(16) 0.22487(13) 0.0385(5) Uani 1 1 d .
O5 O 0.4416(3) 0.45418(19) 0.08740(13) 0.0581(6) Uani 1 1 d .
O6 O 0.5233(2) 0.75473(19) 0.07553(11) 0.0436(5) Uani 1 1 d .
O7 O 0.7699(3) 0.6448(2) 0.11251(13) 0.0532(6) Uani 1 1 d .
O8 O 0.7654(2) 0.66476(18) 0.32126(11) 0.0373(5) Uani 1 1 d .
O9 O 0.7544(2) 0.45403(17) 0.27183(13) 0.0441(5) 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
N1 C1 N3 117.43(18) .
N1 C1 C2 108.4(2) .
N3 C1 C2 134.11(19) .
N2 C2 N4 120.31(19) .
N2 C2 C1 109.50(18) .
N4 C2 C1 130.0(2) .
N4 C3 C4 111.76(17) .
N4 C3 H3A 109.3 .
C4 C3 H3A 109.3 .
N4 C3 H3B 109.3 .
C4 C3 H3B 109.3 .
H3A C3 H3B 107.9 .
N8 C4 N7 106.47(17) .
N8 C4 N6 106.93(18) .
N7 C4 N6 107.24(17) .
N8 C4 C3 113.41(17) .
N7 C4 C3 109.55(18) .
N6 C4 C3 112.87(18) .
C1 N1 O1 105.96(17) .
C2 N2 O1 105.04(17) .
N3 N3 C1 111.7(2) 3_666
C2 N4 N5 115.35(17) .
C2 N4 C3 121.22(18) .
N5 N4 C3 117.84(16) .
O3 N5 O2 128.3(2) .
O3 N5 N4 115.67(17) .
O2 N5 N4 116.05(18) .
O5 N6 O4 127.1(2) .
O5 N6 C4 117.9(2) .
O4 N6 C4 115.01(19) .
O7 N7 O6 127.2(2) .
O7 N7 C4 117.4(2) .
O6 N7 C4 115.4(2) .
O9 N8 O8 127.77(19) .
O9 N8 C4 117.84(19) .
O8 N8 C4 114.38(18) .
N1 O1 N2 111.04(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.304(3) .
C1 N3 1.399(3) .
C1 C2 1.426(3) .
C2 N2 1.299(3) .
C2 N4 1.401(3) .
C3 N4 1.455(3) .
C3 C4 1.531(3) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N8 1.521(3) .
C4 N7 1.522(3) .
C4 N6 1.527(3) .
N1 O1 1.369(2) .
N2 O1 1.387(2) .
N3 N3 1.262(3) 3_666
N4 N5 1.424(2) .
N5 O3 1.208(2) .
N5 O2 1.218(2) .
N6 O5 1.200(2) .
N6 O4 1.213(2) .
N7 O7 1.204(2) .
N7 O6 1.211(2) .
N8 O9 1.209(2) .
N8 O8 1.214(2) .
