Regioisomeric N–C functionalization of an asymmetric N-rich framework: a promising pathway to heat-resistant energetic materials
Su, Dongshuai; Cai, Jinxiong; Yin, Ping; Pang, Siping; CrystEngComm 25 (2023) 4902–4906; doi:10.1039/D3CE00647F

data_7247097
_publ_section_title
;
 Regioisomeric N--C functionalization of an asymmetric N-rich framework: a
 promising pathway to heat-resistant energetic materials
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4902
_journal_page_last               4906
_journal_paper_doi               10.1039/D3CE00647F
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C7 H6 N8 O6'
_chemical_formula_sum            'C7 H6 N8 O6'
_chemical_formula_weight         298.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2022-09-07 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.112(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.638(10)
_cell_length_b                   17.10(2)
_cell_length_c                   8.705(10)
_cell_measurement_reflns_used    726
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      2.78
_cell_volume                     1200(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1242
_diffrn_reflns_av_unetI/netI     0.1308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.691
_diffrn_reflns_theta_min         2.382
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1107
_reflns_number_total             2495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00647f2.cif
_cod_data_source_block           ame2
_cod_depositor_comments
'Adding full bibliography for 7247096--7247097.cif.'
_cod_database_code               7247097
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H23(0.097) H24(0.097) H25(0.097) H19(0.108) H20(0.108) H21(0.108)
 Fixed X: H23(1.12424) H24(1.151391) H25(1.152553) H19(0.675426) H20(0.598009)
 H21(0.732928)
 Fixed Y: H23(0.101457) H24(0.096694) H25(0.178102) H19(0.112653)
 H20(0.031301) H21(0.037186)
 Fixed Z: H23(0.215646) H24(0.403431) H25(0.321035) H19(-0.262911) H20(-
 0.332509) H21(-0.155058)
;
_shelx_res_checksum              79080
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'