#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/56/7215699.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_7215699
loop_
_publ_author_name
'Su, Zhiyong'
'Liu, Xiangyu'
'Yang, Qi'
'Zhang, Sheng'
'Wei, Qing'
'Xie, Gang'
'Chen, Sanping'
'Gao, Shengli'
_publ_section_title
;
 Intermolecular interaction influenced energy and sensitivity of highly
 energetic salts: structure and physicochemical properties
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              4245
_journal_paper_doi               10.1039/c4ce00259h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C6 H12 N10 O3'
_chemical_formula_weight         272.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.326(3)
_cell_angle_beta                 83.816(3)
_cell_angle_gamma                76.459(3)
_cell_formula_units_Z            2
_cell_length_a                   5.1633(11)
_cell_length_b                   9.5569(19)
_cell_length_c                   12.229(3)
_cell_measurement_reflns_used    904
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.79
_cell_volume                     583.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2879
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colourless
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1600P)²+0.3285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2373
_reflns_number_gt                1529
_reflns_number_total             2014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00259h2.cif
_cod_data_source_block           xb6888_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7215699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
N1 N 0.4377(6) 0.3196(3) 0.4735(2) 0.0386(7) Uani 1 1 d U
N4 N 0.6736(6) 0.2921(4) 0.3175(3) 0.0499(9) Uani 1 1 d .
N2 N 0.4719(7) 0.4118(3) 0.3151(3) 0.0536(9) Uani 1 1 d .
N3 N 0.6442(8) 0.2363(4) 0.4172(3) 0.0636(10) Uani 1 1 d U
N7 N 0.3319(5) 0.3600(3) -0.0198(2) 0.0359(7) Uani 1 1 d .
N9 N 0.7154(5) 0.1618(3) -0.0229(2) 0.0347(7) Uani 1 1 d .
N6 N 0.3670(5) 0.1812(3) 0.1188(2) 0.0348(7) Uani 1 1 d .
H5 H 0.3000 0.1466 0.1786 0.042 Uiso 1 1 calc R
C4 C 0.6090(6) 0.1128(4) 0.0707(3) 0.0321(8) Uani 1 1 d .
C6 C 0.5699(7) 0.2856(3) -0.0639(3) 0.0326(8) Uani 1 1 d .
C5 C 0.2296(6) 0.3048(3) 0.0724(3) 0.0325(8) Uani 1 1 d .
C3 C 0.3309(7) 0.4282(3) 0.4078(3) 0.0400(9) Uani 1 1 d U
H8 H 0.1817 0.5020 0.4262 0.048 Uiso 1 1 calc R
C2 C 0.3216(9) 0.3015(4) 0.5856(3) 0.0464(10) Uani 1 1 d D
C1 C 0.1774(7) 0.1797(4) 0.5985(3) 0.0353(8) Uani 1 1 d .
O2 O 0.1852(6) 0.1035(3) 0.5196(2) 0.0508(8) Uani 1 1 d .
O3 O 0.0640(5) 0.1664(3) 0.69331(19) 0.0468(7) Uani 1 1 d .
O1 O 0.2652(6) 0.0256(3) 0.3024(2) 0.0500(8) Uani 1 1 d .
N8 N 0.6754(6) 0.3370(3) -0.1566(2) 0.0442(8) Uani 1 1 d .
H1 H 0.5911 0.4157 -0.1861 0.053 Uiso 1 1 calc R
H2 H 0.8281 0.2918 -0.1870 0.053 Uiso 1 1 calc R
N5 N 0.7372(6) -0.0046(3) 0.1196(2) 0.0426(8) Uani 1 1 d .
H4 H 0.8914 -0.0505 0.0909 0.051 Uiso 1 1 calc R
H3 H 0.6668 -0.0355 0.1801 0.051 Uiso 1 1 calc R
N10 N -0.0007(6) 0.3686(3) 0.1217(2) 0.0422(8) Uani 1 1 d .
H7 H -0.0900 0.4478 0.0948 0.051 Uiso 1 1 calc R
H6 H -0.0639 0.3315 0.1811 0.051 Uiso 1 1 calc R
H10 H 0.251(8) 0.055(4) 0.376(4) 0.051 Uiso 1 1 d .
H12 H 0.461(8) 0.277(4) 0.628(3) 0.048(11) Uiso 1 1 d .
H11 H 0.140(11) -0.026(5) 0.317(4) 0.070(14) Uiso 1 1 d .
H9 H 0.191(8) 0.382(4) 0.603(4) 0.073(15) Uiso 1 1 d 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
N3 N1 C3 108.4(3)
N3 N1 C2 129.5(3)
C3 N1 C2 122.1(3)
N3 N4 N2 105.2(3)
C3 N2 N4 110.6(3)
N4 N3 N1 108.8(3)
C5 N7 C6 116.3(3)
C4 N9 C6 115.5(3)
C4 N6 C5 119.9(3)
C4 N6 H5 120.1
C5 N6 H5 120.1
N5 C4 N9 120.6(3)
N5 C4 N6 117.8(3)
N9 C4 N6 121.5(3)
N8 C6 N7 117.7(3)
N8 C6 N9 116.2(3)
N7 C6 N9 126.1(3)
N10 C5 N7 121.2(3)
N10 C5 N6 118.2(3)
N7 C5 N6 120.6(3)
N2 C3 N1 107.1(3)
N2 C3 H8 126.5
N1 C3 H8 126.5
N1 C2 C1 113.0(3)
N1 C2 H12 106(3)
C1 C2 H12 107(3)
N1 C2 H9 108(3)
C1 C2 H9 104(3)
H12 C2 H9 118(4)
O2 C1 O3 126.6(3)
O2 C1 C2 119.2(3)
O3 C1 C2 114.2(3)
H10 O1 H11 93(4)
C6 N8 H1 120.0
C6 N8 H2 120.0
H1 N8 H2 120.0
C4 N5 H4 120.0
C4 N5 H3 120.0
H4 N5 H3 120.0
C5 N10 H7 120.0
C5 N10 H6 120.0
H7 N10 H6 120.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 N3 1.319(5)
N1 C3 1.333(4)
N1 C2 1.455(4)
N4 N3 1.316(5)
N4 N2 1.356(5)
N2 C3 1.274(5)
N7 C5 1.332(4)
N7 C6 1.338(4)
N9 C4 1.330(4)
N9 C6 1.351(4)
N6 C4 1.353(4)
N6 C5 1.362(4)
N6 H5 0.8600
C4 N5 1.315(4)
C6 N8 1.328(4)
C5 N10 1.300(4)
C3 H8 0.9300
C2 C1 1.516(5)
C2 H12 0.91(4)
C2 H9 0.914(19)
C1 O2 1.228(4)
C1 O3 1.256(4)
O1 H10 0.95(4)
O1 H11 0.90(5)
N8 H1 0.8600
N8 H2 0.8600
N5 H4 0.8600
N5 H3 0.8600
N10 H7 0.8600
N10 H6 0.8600
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198483
