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_7247096
_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      orthorhombic
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_atom_sites_solution_hydrogens   geom
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Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2022-07-11 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   15.184(4)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.68
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_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  0.0315
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
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_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_min         1.915
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.147
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_exptl_crystal_description       block
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_refine_diff_density_min         -0.166
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_refine_ls_abs_structure_details
;
 Flack x determined using 781 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(8)
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_refine_ls_R_factor_all          0.0466
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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          0.1142
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.681
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_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                2291
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00647f2.cif
_cod_data_source_block           A5ME_0m
_cod_depositor_comments
'Adding full bibliography for 7247096--7247097.cif.'
_cod_database_code               7247096
_shelx_estimated_absorpt_t_max   0.980
_shelx_estimated_absorpt_t_min   0.974
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H2(0.086) H12(0.086) H3(0.086) H7A(0.081) H7B(0.081) H7C(0.081)
 Fixed X: H2(0.837295) H12(0.538582) H3(0.687726) H7A(0.503963) H7B(0.370938)
 H7C(0.634426)
 Fixed Y: H2(0.522162) H12(0.522127) H3(0.467203) H7A(0.131476) H7B(0.062688)
 H7C(0.104648)
 Fixed Z: H2(0.554805) H12(0.554937) H3(0.483536) H7A(0.668517) H7B(0.731686)
 H7C(0.757586)
;
_shelx_res_checksum              42775
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'