Impact of stereochemistry in 3D energetic materials science: a case based on peripheral editing of the 2,4,10-trioxaadamantane backbone.
Li, Huan; Zhou, Qi; Hou, Tianjiao; Yi, Zhenxin; Wang, Guixiang; Zhu, Long; Gao, Yuan; Zhang, Yu; Luo, Jun; Chemical science 16 (2025) 15587–15596; doi:10.1039/d5sc02800k

data_1575161
_publ_section_title
;
 Impact of stereochemistry in 3D energetic materials science: a case based
 on peripheral editing of the 2,4,10-trioxaadamantane backbone.
;
_journal_issue                   34
_journal_name_full               'Chemical science'
_journal_page_first              15587
_journal_page_last               15596
_journal_paper_doi               10.1039/d5sc02800k
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C7 H7 N3 O12'
_chemical_formula_sum            'C7 H7 N3 O12'
_chemical_formula_weight         325.147
_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'
_symmetry_Int_Tables_number      14
_audit_creation_date             2024-12-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-02-19 deposited with the CCDC.	2025-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.585(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6576(2)
_cell_length_b                   18.5752(5)
_cell_length_c                   9.4128(2)
_cell_measurement_reflns_used    7660
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.46
_cell_volume                     1144.24(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 1.0000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            30702
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 1.0000
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.19
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1020 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.8971.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       block
_exptl_crystal_F_000             664.613
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0
_exptl_crystal_size_min          0
_refine_diff_density_max         0.3266
_refine_diff_density_min         -0.2248
_refine_diff_density_rms         0.0550
_refine_ls_d_res_high            0.7698
_refine_ls_d_res_low             9.2876
_refine_ls_extinction_coef       0.0183(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0715
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0715
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.0465
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.4430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0979
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2166
_reflns_number_total             2636
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc02800k2.cif
_cod_data_source_block           mo_240407LU_ZL_NLG_LH_691_0m
_cod_depositor_comments
'Adding full bibliography for 1575161--1575167.cif.'
_cod_database_code               1575161
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
;
_olex2_submission_special_instructions 'No special instructions were received'