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_4518807
_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
'C4 H4 N8 O, 0.5&#x00A3;&#x00A8;H2 O2&#x00A3;&#x00A9;'
_chemical_formula_sum            'C4 H5 N8 O3'
_chemical_formula_weight         213.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_angle_gamma                70.411(3)
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_cell_length_a                   5.0497(2)
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_cell_length_c                   12.9263(5)
_cell_measurement_reflns_used    5704
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_cell_measurement_theta_min      3.4470
_cell_volume                     389.83(3)
_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_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.170
_diffrn_reflns_theta_min         3.453
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.772
_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 whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       block
_exptl_crystal_F_000             218
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_exptl_crystal_size_mid          0.2
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_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1627
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0732P)^2^+0.0735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1438
_reflns_number_total             1627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c07558_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 4518807--4518809.cif.'
_cod_database_code               4518807
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.791
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Restrained distances
 N1-H1A = N1-H1B
 0.86 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3A \\sim O3B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O3A) \\sim Ueq, Uanis(O3B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Others
 Sof(O3A)=1-FVAR(1)
 Sof(O3B)=FVAR(1)
5.a X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
;
_shelx_res_checksum              74551
_shelx_hkl_checksum              12290
_olex2_submission_special_instructions 'No special instructions were received'