#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219863.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_7219863
loop_
_publ_author_name
'Yu, Qiong'
'Wang, Zhixin'
'Yang, Hongwei'
'Wu, Bo'
'Lin, Qiuhan'
'Ju, Xuehai'
'Lu, Chunxu'
'Cheng, Guangbin'
_publ_section_title
;
 N-Trinitroethyl-substituted azoxyfurazan: high detonation performance
 energetic materials
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA03230J
_journal_year                    2015
_chemical_formula_moiety         'C6 H3 Cl N10 O9'
_chemical_formula_sum            'C6 H3 Cl N10 O9'
_chemical_formula_weight         394.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           Orthorhombic'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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.
2015-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.3577(6)
_cell_length_b                   9.9015(6)
_cell_length_c                   24.7060(14)
_cell_measurement_reflns_used    5380
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      3.19
_cell_volume                     2778.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_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  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15508
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.356
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0439
_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)+(0.0805P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2112
_reflns_number_total             2806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra03230j2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7219863
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
C1 C 0.3865(2) 0.3686(2) 0.26792(9) 0.0194(5) Uani 1 1 d .
C2 C 0.4751(2) 0.4602(2) 0.28653(9) 0.0185(5) Uani 1 1 d .
C3 C 0.62674(19) 0.5532(2) 0.34501(9) 0.0191(5) Uani 1 1 d .
H3A H 0.6405 0.6085 0.3122 0.023 Uiso 1 1 calc R
H3B H 0.6994 0.5011 0.3524 0.023 Uiso 1 1 calc R
C4 C 0.6013(2) 0.6464(2) 0.39295(9) 0.0184(5) Uani 1 1 d .
C5 C 0.3920(2) 0.0781(2) 0.41941(10) 0.0210(5) Uani 1 1 d .
C6 C 0.3433(2) 0.1145(2) 0.36812(9) 0.0201(5) Uani 1 1 d .
Cl1 Cl 0.50330(6) 0.15461(7) 0.45263(3) 0.0310(2) Uani 1 1 d .
N1 N 0.33688(16) 0.2527(2) 0.29419(7) 0.0203(5) Uani 1 1 d .
N2 N 0.38543(16) 0.22636(19) 0.33988(8) 0.0200(4) Uani 1 1 d .
N3 N 0.35186(18) 0.4006(2) 0.21959(8) 0.0264(5) Uani 1 1 d .
N4 N 0.49299(17) 0.5490(2) 0.24813(8) 0.0251(5) Uani 1 1 d .
N5 N 0.53135(17) 0.46117(19) 0.33502(8) 0.0192(4) Uani 1 1 d .
H5 H 0.5092 0.4048 0.3606 0.023 Uiso 1 1 calc R
N6 N 0.61955(18) 0.5750(2) 0.44705(8) 0.0238(5) Uani 1 1 d .
N7 N 0.47579(18) 0.6982(2) 0.39195(8) 0.0220(5) Uani 1 1 d .
N8 N 0.68258(18) 0.7671(2) 0.39299(8) 0.0228(5) Uani 1 1 d .
N9 N 0.33882(19) -0.0270(2) 0.43853(9) 0.0288(5) Uani 1 1 d .
N10 N 0.25995(18) 0.0287(2) 0.35574(8) 0.0254(5) Uani 1 1 d .
O1 O 0.25705(14) 0.18956(19) 0.27092(7) 0.0277(4) Uani 1 1 d .
O2 O 0.41605(16) 0.51226(18) 0.20635(6) 0.0298(4) Uani 1 1 d .
O3 O 0.58554(19) 0.45865(18) 0.44868(7) 0.0365(5) Uani 1 1 d .
O4 O 0.66401(18) 0.6395(2) 0.48328(7) 0.0408(5) Uani 1 1 d .
O5 O 0.44937(15) 0.75620(18) 0.35008(7) 0.0297(4) Uani 1 1 d .
O6 O 0.41387(15) 0.67787(18) 0.43096(7) 0.0303(4) Uani 1 1 d .
O7 O 0.64385(17) 0.87501(18) 0.40831(8) 0.0333(5) Uani 1 1 d .
O8 O 0.78241(15) 0.74354(18) 0.37777(8) 0.0325(5) Uani 1 1 d .
O9 O 0.25539(16) -0.05900(19) 0.39951(7) 0.0311(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'
Cl Cl 0.1484 0.1585 '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
N3 C1 N1 119.5(2)
N3 C1 C2 110.8(2)
N1 C1 C2 129.7(2)
N4 C2 N5 124.2(2)
N4 C2 C1 107.6(2)
N5 C2 C1 128.2(2)
N5 C3 C4 111.92(18)
N5 C3 H3A 109.2
C4 C3 H3A 109.2
N5 C3 H3B 109.2
C4 C3 H3B 109.2
H3A C3 H3B 107.9
N8 C4 N7 107.94(18)
N8 C4 C3 111.24(18)
N7 C4 C3 111.69(18)
N8 C4 N6 106.43(18)
N7 C4 N6 107.39(18)
C3 C4 N6 111.88(19)
N9 C5 C6 110.3(2)
N9 C5 Cl1 122.26(19)
C6 C5 Cl1 127.47(18)
N10 C6 N2 130.3(2)
N10 C6 C5 108.9(2)
N2 C6 C5 120.8(2)
O1 N1 N2 128.2(2)
O1 N1 C1 118.69(19)
N2 N1 C1 113.07(18)
N1 N2 C6 117.03(19)
C1 N3 O2 104.87(19)
C2 N4 O2 105.25(19)
C2 N5 C3 120.70(19)
C2 N5 H5 119.7
C3 N5 H5 119.7
O4 N6 O3 127.5(2)
O4 N6 C4 117.4(2)
O3 N6 C4 115.15(19)
O6 N7 O5 127.6(2)
O6 N7 C4 118.55(19)
O5 N7 C4 113.84(18)
O7 N8 O8 127.0(2)
O7 N8 C4 118.31(19)
O8 N8 C4 114.7(2)
C5 N9 O9 104.41(19)
C6 N10 O9 104.55(19)
N3 O2 N4 111.54(16)
N9 O9 N10 111.87(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N3 1.296(3)
C1 N1 1.434(3)
C1 C2 1.431(3)
C2 N4 1.309(3)
C2 N5 1.358(3)
C3 N5 1.437(3)
C3 C4 1.529(3)
C3 H3A 0.9900
C3 H3B 0.9900
C4 N8 1.510(3)
C4 N7 1.515(3)
C4 N6 1.526(3)
C5 N9 1.293(3)
C5 C6 1.429(3)
C5 Cl1 1.687(2)
C6 N10 1.308(3)
C6 N2 1.393(3)
N1 O1 1.242(2)
N1 N2 1.283(3)
N3 O2 1.364(3)
N4 O2 1.401(3)
N5 H5 0.8800
N6 O4 1.210(3)
N6 O3 1.216(3)
N7 O6 1.210(3)
N7 O5 1.221(2)
N8 O7 1.216(3)
N8 O8 1.217(3)
N9 O9 1.388(3)
N10 O9 1.388(3)
