#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:20:37 +0200 (mar 06 de oct de 2020) $
#$Revision: 258004 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/11/7241141.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_7241141
loop_
_publ_author_name
'Zhang, Jiarong'
'Bi, Fuqiang'
'Zhai, Lianjie'
'Huo, Huan'
'Yang, Zhi'
'Wang, Bozhou'
_publ_section_title
;
 A comparative study of the structures, thermal stabilities and energetic
 performances of two energetic regioisomers:
 3(4)-(4-aminofurazan-3-yl)-4(3)-(4-nitrofurazan-3-yl)furoxan
;
_journal_issue                   53
_journal_name_full               'RSC Advances'
_journal_page_first              31800
_journal_page_last               31807
_journal_paper_doi               10.1039/D0RA06186G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C6 H2 N8 O6'
_chemical_formula_weight         282.16
_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_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
;
2020-06-29 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.100(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7624(12)
_cell_length_b                   13.253(2)
_cell_length_c                   10.4256(16)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.53
_cell_volume                     1040.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5129
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.9457
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.166
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.2333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                1609
_reflns_number_total             1855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ra06186g2.cif
_cod_data_source_block           xb0354_0m
_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 7241141--7241142.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7241141
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.02457(17) 0.82984(10) 1.12862(13) 0.0493(3) Uani 1 1 d . . .
N2 N -0.0661(2) 0.66217(11) 1.07042(17) 0.0648(4) Uani 1 1 d . . .
N3 N -0.0737(2) 0.66200(12) 0.85052(18) 0.0745(5) Uani 1 1 d . . .
N4 N -0.12275(18) 0.86807(13) 0.72141(14) 0.0608(4) Uani 1 1 d . . .
N5 N 0.13379(17) 0.94868(11) 0.71366(13) 0.0535(4) Uani 1 1 d . . .
N6 N 0.36465(17) 0.78606(12) 0.97423(15) 0.0602(4) Uani 1 1 d . . .
N7 N 0.63697(18) 0.85433(12) 0.98940(15) 0.0597(4) Uani 1 1 d . . .
N8 N 0.56388(19) 0.98461(11) 0.83691(15) 0.0607(4) Uani 1 1 d . . .
H8A H 0.6720 1.0056 0.8543 0.073 Uiso 1 1 calc R . .
H8B H 0.4833 1.0154 0.7788 0.073 Uiso 1 1 calc R . .
O1 O 0.0180(2) 0.81362(12) 1.24090(13) 0.0836(5) Uani 1 1 d . . .
O2 O 0.06330(16) 0.90997(9) 1.08538(11) 0.0586(3) Uani 1 1 d . . .
O3 O -0.1004(2) 0.60633(10) 0.95686(17) 0.0850(5) Uani 1 1 d . . .
O4 O -0.05584(16) 0.94152(11) 0.65560(11) 0.0665(4) Uani 1 1 d . . .
O5 O 0.21587(18) 1.01130(11) 0.66612(13) 0.0750(4) Uani 1 1 d . . .
O6 O 0.54005(15) 0.78017(11) 1.03609(13) 0.0717(4) Uani 1 1 d . . .
C1 C -0.01850(18) 0.74865(11) 1.03434(15) 0.0453(4) Uani 1 1 d . . .
C2 C -0.02256(19) 0.75079(12) 0.89813(16) 0.0486(4) Uani 1 1 d . . .
C3 C 0.01010(19) 0.83253(12) 0.81175(14) 0.0460(4) Uani 1 1 d . . .
C4 C 0.17226(19) 0.88095(11) 0.80958(14) 0.0426(4) Uani 1 1 d . . .
C5 C 0.34884(18) 0.86000(11) 0.89076(14) 0.0425(3) Uani 1 1 d . . .
C6 C 0.52111(19) 0.90426(11) 0.90024(15) 0.0444(4) 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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 N1 O2 126.01(15) . . ?
O1 N1 C1 118.19(14) . . ?
O2 N1 C1 115.80(13) . . ?
C1 N2 O3 103.78(15) . . ?
C2 N3 O3 105.49(15) . . ?
C3 N4 O4 106.87(13) . . ?
O5 N5 C4 136.33(14) . . ?
O5 N5 O4 116.80(13) . . ?
C4 N5 O4 106.86(13) . . ?
C5 N6 O6 106.38(12) . . ?
C6 N7 O6 105.60(12) . . ?
C6 N8 H8A 120.0 . . ?
C6 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
N2 O3 N3 111.62(12) . . ?
N4 O4 N5 107.96(11) . . ?
N6 O6 N7 110.91(11) . . ?
N2 C1 C2 111.94(15) . . ?
N2 C1 N1 120.05(15) . . ?
C2 C1 N1 127.97(14) . . ?
N3 C2 C1 107.17(16) . . ?
N3 C2 C3 121.00(16) . . ?
C1 C2 C3 131.74(14) . . ?
N4 C3 C4 111.96(15) . . ?
N4 C3 C2 119.01(14) . . ?
C4 C3 C2 129.03(13) . . ?
N5 C4 C3 106.35(13) . . ?
N5 C4 C5 125.30(14) . . ?
C3 C4 C5 128.31(14) . . ?
N6 C5 C6 109.09(13) . . ?
N6 C5 C4 117.23(13) . . ?
C6 C5 C4 133.68(14) . . ?
N7 C6 N8 123.01(15) . . ?
N7 C6 C5 108.02(14) . . ?
N8 C6 C5 128.92(14) . . ?
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
N1 O1 1.2035(18) . ?
N1 O2 1.2195(17) . ?
N1 C1 1.441(2) . ?
N2 C1 1.288(2) . ?
N2 O3 1.366(2) . ?
N3 C2 1.301(2) . ?
N3 O3 1.389(2) . ?
N4 C3 1.304(2) . ?
N4 O4 1.364(2) . ?
N5 O5 1.2224(18) . ?
N5 C4 1.323(2) . ?
N5 O4 1.4519(18) . ?
N6 C5 1.296(2) . ?
N6 O6 1.3594(17) . ?
N7 C6 1.305(2) . ?
N7 O6 1.3955(19) . ?
N8 C6 1.337(2) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
C1 C2 1.413(2) . ?
C2 C3 1.470(2) . ?
C3 C4 1.418(2) . ?
C4 C5 1.452(2) . ?
C5 C6 1.441(2) . ?
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
C1 N2 O3 N3 -0.55(19) . . . . ?
C2 N3 O3 N2 0.4(2) . . . . ?
C3 N4 O4 N5 0.11(16) . . . . ?
O5 N5 O4 N4 179.90(14) . . . . ?
C4 N5 O4 N4 0.01(16) . . . . ?
C5 N6 O6 N7 0.44(19) . . . . ?
C6 N7 O6 N6 -0.07(19) . . . . ?
O3 N2 C1 C2 0.52(18) . . . . ?
O3 N2 C1 N1 178.35(13) . . . . ?
O1 N1 C1 N2 1.4(2) . . . . ?
O2 N1 C1 N2 -177.95(14) . . . . ?
O1 N1 C1 C2 178.86(15) . . . . ?
O2 N1 C1 C2 -0.5(2) . . . . ?
O3 N3 C2 C1 -0.04(18) . . . . ?
O3 N3 C2 C3 -176.95(14) . . . . ?
N2 C1 C2 N3 -0.32(19) . . . . ?
N1 C1 C2 N3 -177.94(15) . . . . ?
N2 C1 C2 C3 176.13(15) . . . . ?
N1 C1 C2 C3 -1.5(3) . . . . ?
O4 N4 C3 C4 -0.18(17) . . . . ?
O4 N4 C3 C2 -179.45(13) . . . . ?
N3 C2 C3 N4 65.3(2) . . . . ?
C1 C2 C3 N4 -110.70(19) . . . . ?
N3 C2 C3 C4 -113.78(19) . . . . ?
C1 C2 C3 C4 70.2(2) . . . . ?
O5 N5 C4 C3 -179.98(18) . . . . ?
O4 N5 C4 C3 -0.11(15) . . . . ?
O5 N5 C4 C5 -2.2(3) . . . . ?
O4 N5 C4 C5 177.67(13) . . . . ?
N4 C3 C4 N5 0.19(18) . . . . ?
C2 C3 C4 N5 179.37(14) . . . . ?
N4 C3 C4 C5 -177.50(14) . . . . ?
C2 C3 C4 C5 1.7(3) . . . . ?
O6 N6 C5 C6 -0.61(18) . . . . ?
O6 N6 C5 C4 178.96(13) . . . . ?
N5 C4 C5 N6 -175.19(15) . . . . ?
C3 C4 C5 N6 2.1(2) . . . . ?
N5 C4 C5 C6 4.3(3) . . . . ?
C3 C4 C5 C6 -178.46(15) . . . . ?
O6 N7 C6 N8 177.11(14) . . . . ?
O6 N7 C6 C5 -0.29(17) . . . . ?
N6 C5 C6 N7 0.59(18) . . . . ?
C4 C5 C6 N7 -178.88(16) . . . . ?
N6 C5 C6 N8 -176.61(15) . . . . ?
C4 C5 C6 N8 3.9(3) . . . . ?
