#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:26:10 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240754.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_7240754
loop_
_publ_author_name
'Mei, Haozheng'
'Yang, Junqing'
'Cao, Wenli'
'Hu, Yong'
'He, Piao'
'Zhang, Jian-Guo'
_publ_section_title
;
 A new oxygen-rich energetic salt dihydrazine tetranitroethide: a
 promising explosive alternative with high density and good performance
;
_journal_issue                   39
_journal_name_full               'RSC Advances'
_journal_page_first              23250
_journal_page_last               23253
_journal_paper_doi               10.1039/D0RA04167J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         '2(C N2 O4), 2(H5 N2)'
_chemical_formula_sum            'C2 H10 N8 O8'
_chemical_formula_weight         274.18
_chemical_name_systematic        'dihydraine tetranitroethide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-09 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.28(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.946(3)
_cell_length_b                   9.3354(19)
_cell_length_c                   14.414(3)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4507
_cell_measurement_theta_min      1.6360
_cell_volume                     1969.2(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5853
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.588
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.850
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0454P)²+3.0230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1978
_reflns_number_total             2248
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra04167j2.cif
_cod_data_source_block           bwn19064
_cod_depositor_comments          'Adding full bibliography for 7240754.cif.'
_cod_original_cell_volume        1969.1(9)
_cod_database_code               7240754
_shelx_shelxl_version_number     2018/3
_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_max   0.965
_shelx_estimated_absorpt_t_min   0.958
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups, All N(H,H,H) groups
2.a Riding coordinates:
 N5(H5A,H5B,H5C), N6(H6A,H6B), N7(H7A,H7B,H7C), N8(H8A,H8B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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
O7 O 0.66147(10) 0.63302(16) 0.45644(12) 0.0232(3) Uani 1 1 d . . . A 2
O5 O 0.56857(11) 0.85917(17) 0.18202(12) 0.0269(4) Uani 1 1 d . . . . .
O8 O 0.52017(10) 0.56984(16) 0.39703(12) 0.0242(3) Uani 1 1 d . . . . .
O6 O 0.68728(10) 0.81744(17) 0.33827(13) 0.0278(4) Uani 1 1 d . . . B 1
N4 N 0.57873(11) 0.63624(18) 0.38411(13) 0.0175(4) Uani 1 1 d . . . A 2
N3 N 0.60520(11) 0.79849(18) 0.27205(14) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.54766(12) 0.7103(2) 0.28940(15) 0.0164(4) Uani 1 1 d . . . . .
O2 O 0.37819(10) 0.37920(16) 0.18362(13) 0.0242(3) Uani 1 1 d . . . C 1
O3 O 0.60062(10) 0.07287(16) 0.39228(12) 0.0244(4) Uani 1 1 d . . . . .
O1 O 0.38010(11) 0.31631(16) 0.32981(13) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.51540(11) 0.14608(18) 0.45634(12) 0.0268(4) Uani 1 1 d . . . . .
N2 N 0.53308(11) 0.14436(17) 0.38247(14) 0.0178(4) Uani 1 1 d . . . . .
N5 N 0.67276(12) 0.89312(19) 0.57319(14) 0.0199(4) Uani 1 1 d . . . . .
H5A H 0.643534 0.936303 0.513275 0.024 Uiso 1 1 d R . . . .
H5B H 0.714444 0.844163 0.571805 0.024 Uiso 1 1 d R . . . .
H5C H 0.634454 0.837263 0.576125 0.024 Uiso 1 1 d R . . . .
N1 N 0.41215(11) 0.30786(17) 0.26887(14) 0.0183(4) Uani 1 1 d . . . . .
C1 C 0.48472(13) 0.2199(2) 0.28817(16) 0.0165(4) Uani 1 1 d . . . . .
N6 N 0.71537(13) 0.97994(19) 0.66943(15) 0.0241(4) Uani 1 1 d . . . . .
H6A H 0.672603 1.030946 0.666446 0.029 Uiso 1 1 d R . . . .
H6B H 0.753993 1.037326 0.668676 0.029 Uiso 1 1 d R . . . .
N7 N 0.34802(15) 0.5962(2) 0.39689(17) 0.0325(5) Uani 1 1 d . . . . .
H7A H 0.314780 0.574189 0.330976 0.039 Uiso 1 1 d R . . . .
H7B H 0.392950 0.650419 0.410686 0.039 Uiso 1 1 d R . . . .
H7C H 0.364570 0.515909 0.428826 0.039 Uiso 1 1 d R . . . .
N8 N 0.29014(14) 0.6684(2) 0.42666(18) 0.0336(5) Uani 1 1 d . . . . .
H8A H 0.241799 0.619526 0.406169 0.040 Uiso 1 1 d R . . . .
H8B H 0.312259 0.656626 0.493759 0.040 Uiso 1 1 d 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
O7 N4 O8 119.84(16) . . ?
O7 N4 C2 122.93(17) . . ?
O8 N4 C2 117.22(17) . . ?
O5 N3 C2 115.25(17) . . ?
O6 N3 O5 120.59(17) . . ?
O6 N3 C2 124.16(17) . . ?
N4 C2 N3 121.55(17) . . ?
N3 C2 C2 118.03(17) . 2_655 ?
O3 N2 C1 115.70(16) . . ?
O4 N2 O3 120.29(17) . . ?
O4 N2 C1 123.98(16) . . ?
O2 N1 C1 115.72(16) . . ?
O1 N1 O2 120.62(16) . . ?
O1 N1 C1 123.65(17) . . ?
N2 C1 N1 121.89(17) . . ?
N2 C1 C1 119.53(18) . 2_655 ?
N1 C1 C1 118.28(18) . 2_655 ?
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
O7 N4 1.257(2) . ?
O5 N3 1.256(2) . ?
O8 N4 1.261(2) . ?
O6 N3 1.240(2) . ?
N4 C2 1.376(3) . ?
N3 C2 1.392(2) . ?
C2 C2 1.431(4) 2_655 ?
O2 N1 1.254(2) . ?
O3 N2 1.270(2) . ?
O1 N1 1.247(2) . ?
O4 N2 1.243(2) . ?
N2 C1 1.376(3) . ?
N5 N6 1.446(3) . ?
N1 C1 1.385(2) . ?
C1 C1 1.433(4) 2_655 ?
N7 N8 1.423(3) . ?
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
O7 N4 C2 N3 -6.4(3) . . . . ?
O7 N4 C2 C2 -179.58(15) . . . 2_655 ?
O5 N3 C2 N4 179.52(17) . . . . ?
O5 N3 C2 C2 -7.2(2) . . . 2_655 ?
O8 N4 C2 N3 173.40(17) . . . . ?
O8 N4 C2 C2 0.2(2) . . . 2_655 ?
O6 N3 C2 C2 173.51(17) . . . 2_655 ?
O2 N1 C1 N2 174.76(17) . . . . ?
O2 N1 C1 C1 1.1(3) . . . 2_655 ?
O3 N2 C1 N1 -176.87(17) . . . . ?
O3 N2 C1 C1 -3.3(2) . . . 2_655 ?
O1 N1 C1 N2 -6.4(3) . . . . ?
O1 N1 C1 C1 -179.98(17) . . . 2_655 ?
O4 N2 C1 N1 1.4(3) . . . . ?
O4 N2 C1 C1 174.90(16) . . . 2_655 ?
