Self-Assembly of Nitrogen-Rich Heterocyclic Compounds with Oxidants for the Development of High-Energy Materials.
Zheng, Yue; Qi, Xiujuan; Chen, Sitong; Song, Siwei; Zhang, Yaping; Wang, Kangcai; Zhang, Qinghua; ACS applied materials & interfaces 13 (2021) 28390–28397; doi:10.1021/acsami.1c07558

data_4518809
_publ_section_title
;
 Self-Assembly of Nitrogen-Rich Heterocyclic Compounds with Oxidants for
 the Development of High-Energy Materials.
;
_journal_issue                   24
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              28390
_journal_page_last               28397
_journal_paper_doi               10.1021/acsami.1c07558
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'N O3, C4 H5 N6 O2'
_chemical_formula_sum            'C4 H5 N7 O5'
_chemical_formula_weight         231.15
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   9.66130(10)
_cell_length_b                   11.1387(2)
_cell_length_c                   15.5700(2)
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    295.51(14)
_cell_measurement_theta_max      76.7700
_cell_measurement_theta_min      3.9420
_cell_volume                     1675.55(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.50a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.51(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     81.00 120.00   0.50    0.47    --   47.45 158.00  -7.00   78
  2  \w     95.00 170.00   0.50    1.87    --  107.75  10.00  48.00  150
  3  \w     43.00 113.00   0.50    1.87    --  107.75-118.00 112.00  140
  4  \w     81.00 167.00   0.50    1.87    --  107.75 139.00 -84.00  172
  5  \w    -62.00  24.00   0.50    0.47    --  -47.45  57.00 150.00  172
  6  \w     71.00 119.00   0.50    0.47    --   47.45 125.00  60.00   96
  7  \w     83.00 118.00   0.50    0.47    --   47.45 125.00  90.00   70
  8  \w     83.00 109.00   0.50    0.47    --   47.45 125.00  30.00   52
  9  \w     72.00  98.00   0.50    0.47    --   47.45 125.00 -30.00   52
 10  \w   -109.00 -84.00   0.50    1.87    -- -106.00  61.00 -90.00   50
 11  \w    -89.00 -33.00   0.50    1.87    -- -106.00  77.00 120.00  112
 12  \w    -67.00 -41.00   0.50    1.87    -- -106.00  61.00 -90.00   52
 13  \w    101.00 130.00   0.50    1.87    --  107.75 -77.00 -90.00   58
 14  \w     36.00  76.00   0.50    1.87    --  107.75 -77.00 -90.00   80
 15  \w     87.00 123.00   0.50    1.87    --  107.75  77.00 -90.00   72
 16  \w     61.00 108.00   0.50    1.87    --  107.75 -94.00 120.00   94
 17  \w    115.00 141.00   0.50    1.87    --  107.75  15.00 -60.00   52
 18  \w    145.00 176.00   0.50    1.87    --  107.75  15.00 -60.00   62
 19  \w     37.00  80.00   0.50    1.87    --  107.75 -94.00-150.00   86
 20  \w     90.00 120.00   0.50    1.87    --  107.75 -30.00 120.00   60
 21  \w     54.00  79.00   0.50    1.87    --  107.75 -30.00 120.00   50
 22  \w    141.00 168.00   0.50    1.87    --  107.75  77.00 -90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1437732000
_diffrn_orient_matrix_UB_12      0.0580125000
_diffrn_orient_matrix_UB_13      0.0106625000
_diffrn_orient_matrix_UB_21      0.0656500000
_diffrn_orient_matrix_UB_22      0.1254267000
_diffrn_orient_matrix_UB_23      -0.0085226000
_diffrn_orient_matrix_UB_31      -0.0214154000
_diffrn_orient_matrix_UB_32      -0.0045933000
_diffrn_orient_matrix_UB_33      -0.0980006000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.766
_diffrn_reflns_theta_min         5.683
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.50a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+0.4039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1557
_reflns_number_total             1762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c07558_si_003.cif
_cod_data_source_block           exp_1609_zy-hno3
_cod_depositor_comments
'Adding full bibliography for 4518807--4518809.cif.'
_cod_original_cell_volume        1675.56(4)
_cod_database_code               4518809
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.777
_shelx_estimated_absorpt_t_min   0.757
_diffrn_oxdiff_digest_frames
;
012b5ef8b3f6f33e0f14c805df78aff58501864fc70
;
_diffrn_oxdiff_digest_hkl
;
01055fd6791847d7b9b68ffd759f331ae8fdcf
;
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4)
2.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N6(H6A,H6B)
;
_shelx_res_checksum              15658
_shelx_hkl_checksum              79134
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.506
_oxdiff_exptl_absorpt_empirical_full_min 0.671