Several energetic MOFs based on the N-rich energetic materials and alkali metals: towards high detonation performances and good stabilities
Zhang, Guofeng; Hao, Xue; Zou, Yongbin; Liu, Shichang; Wei, Junjie; Dong, Zhen; Ye, Zhiwen; CrystEngComm 27 (2025) 277–283; doi:10.1039/D4CE00981A

data_7249675
_publ_section_title
;
 Several energetic MOFs based on the N-rich energetic materials and alkali
 metals: towards high detonation performances and good stabilities
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              277
_journal_page_last               283
_journal_paper_doi               10.1039/D4CE00981A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C4 H5 K N12 O'
_chemical_formula_sum            'C4 H5 K N12 O'
_chemical_formula_weight         276.30
_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             2024-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-09-21 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                85.648(2)
_cell_angle_beta                 73.651(2)
_cell_angle_gamma                87.923(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7583(2)
_cell_length_b                   7.8975(2)
_cell_length_c                   9.8534(3)
_cell_measurement_reflns_used    3016
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      79.072
_cell_measurement_theta_min      4.688
_cell_volume                     503.13(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      223.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6944
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.061
_diffrn_reflns_theta_min         4.688
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.827
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.8141.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0543P)^2^+0.2802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1748
_reflns_number_total             2084
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00981a2.cif
_cod_data_source_block           cu_240822177350_0m
_cod_depositor_comments
'Adding full bibliography for 7249673--7249675.cif.'
_cod_database_code               7249675
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.619
_shelx_estimated_absorpt_t_min   0.573
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.c X=CH2 refined with riding coordinates:
 N8(H8A,H8B)
;
_shelx_res_checksum              80392
_shelx_hkl_checksum              72195
_olex2_submission_special_instructions 'No special instructions were received'