#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:58:15 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/58/7235855.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_7235855
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 H6 N14 O14, C H2 Cl2'
_chemical_formula_sum            'C9 H8 Cl2 N14 O14'
_chemical_formula_weight         607.19
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.339(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.826(4)
_cell_length_b                   12.307(3)
_cell_length_c                   10.724(2)
_cell_measurement_reflns_used    617
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.40
_cell_measurement_theta_min      2.58
_cell_volume                     2233.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4583
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.8650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0491
_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)+(0.0303P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                1252
_reflns_number_total             2194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta06974a2.cif
_cod_data_source_block           1
_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/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2233.1(9)
_cod_original_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7235855
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.07745(16) 0.4637(2) -0.0582(2) 0.0164(7) Uani 1 1 d .
C2 C 0.12928(17) 0.3855(2) 0.0235(3) 0.0177(7) Uani 1 1 d .
C3 C 0.19140(17) 0.2814(2) 0.2211(3) 0.0231(7) Uani 1 1 d .
H3A H 0.2174 0.3240 0.3014 0.028 Uiso 1 1 calc R
H3B H 0.2305 0.2689 0.1745 0.028 Uiso 1 1 calc R
C4 C 0.16430(17) 0.1732(2) 0.2590(3) 0.0200(7) Uani 1 1 d .
C5 C 0.0000 0.1503(4) 0.7500 0.0441(14) Uani 1 2 d S
H5A H -0.0382 0.1030 0.6860 0.053 Uiso 0.50 1 calc PR
H5B H 0.0382 0.1030 0.8140 0.053 Uiso 0.50 1 calc PR
Cl1 Cl 0.05044(7) 0.22997(9) 0.66736(10) 0.0638(4) Uani 1 1 d .
N1 N 0.00920(14) 0.51629(19) -0.04933(19) 0.0179(6) Uani 1 1 d .
N2 N 0.10147(14) 0.4878(2) -0.1574(2) 0.0260(6) Uani 1 1 d .
N3 N 0.18428(15) 0.3619(2) -0.0285(2) 0.0270(7) Uani 1 1 d .
N4 N 0.12502(13) 0.34228(19) 0.1372(2) 0.0192(6) Uani 1 1 d .
H4 H 0.0821 0.3511 0.1600 0.023 Uiso 1 1 calc R
N5 N 0.10821(16) 0.1161(2) 0.1410(2) 0.0291(7) Uani 1 1 d .
N6 N 0.23315(17) 0.0966(2) 0.3179(3) 0.0304(7) Uani 1 1 d .
N7 N 0.12283(16) 0.1828(2) 0.3627(2) 0.0287(7) Uani 1 1 d .
O1 O 0.16708(13) 0.42697(18) -0.14200(18) 0.0312(6) Uani 1 1 d .
O2 O 0.13083(14) 0.11439(18) 0.0454(2) 0.0375(6) Uani 1 1 d .
O3 O 0.04766(13) 0.0780(2) 0.1512(2) 0.0443(7) Uani 1 1 d .
O4 O 0.22526(14) 0.0027(2) 0.2806(2) 0.0416(6) Uani 1 1 d .
O5 O 0.28976(14) 0.1373(2) 0.3974(2) 0.0454(7) Uani 1 1 d .
O6 O 0.07966(13) 0.26074(19) 0.3522(2) 0.0353(6) Uani 1 1 d .
O7 O 0.13685(17) 0.1135(2) 0.4472(2) 0.0607(9) 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'
Cl Cl 0.1484 0.1585 '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
N2 C1 N1 117.7(3) .
N2 C1 C2 109.9(3) .
N1 C1 C2 132.4(3) .
N3 C2 N4 124.1(3) .
N3 C2 C1 108.5(2) .
N4 C2 C1 127.5(3) .
N4 C3 C4 110.7(2) .
N4 C3 H3A 109.5 .
C4 C3 H3A 109.5 .
N4 C3 H3B 109.5 .
C4 C3 H3B 109.5 .
H3A C3 H3B 108.1 .
C3 C4 N5 111.5(2) .
C3 C4 N6 111.9(2) .
N5 C4 N6 107.1(2) .
C3 C4 N7 113.4(2) .
N5 C4 N7 107.5(2) .
N6 C4 N7 105.0(2) .
Cl1 C5 Cl1 111.8(3) 2_556
Cl1 C5 H5A 109.3 2_556
Cl1 C5 H5A 109.3 .
Cl1 C5 H5B 109.3 2_556
Cl1 C5 H5B 109.3 .
H5A C5 H5B 107.9 .
N1 N1 C1 111.5(3) 5_565
C1 N2 O1 105.5(2) .
C2 N3 O1 104.7(2) .
C2 N4 C3 119.7(2) .
C2 N4 H4 120.1 .
C3 N4 H4 120.1 .
O3 N5 O2 127.6(3) .
O3 N5 C4 118.5(2) .
O2 N5 C4 113.9(3) .
O5 N6 O4 127.7(3) .
O5 N6 C4 115.0(3) .
O4 N6 C4 117.3(3) .
O7 N7 O6 127.0(3) .
O7 N7 C4 117.3(3) .
O6 N7 C4 115.7(2) .
N2 O1 N3 111.41(19) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.300(3) .
C1 N1 1.407(3) .
C1 C2 1.427(4) .
C2 N3 1.304(3) .
C2 N4 1.354(3) .
C3 N4 1.450(3) .
C3 C4 1.515(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 N5 1.516(4) .
C4 N6 1.519(4) .
C4 N7 1.521(3) .
C5 Cl1 1.748(3) 2_556
C5 Cl1 1.748(3) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
N1 N1 1.267(4) 5_565
N2 O1 1.355(3) .
N3 O1 1.408(3) .
N4 H4 0.8800 .
N5 O3 1.213(3) .
N5 O2 1.215(3) .
N6 O5 1.207(3) .
N6 O4 1.216(3) .
N7 O7 1.212(3) .
N7 O6 1.212(3) .
