Nitrate anions embedded in rigid and cationic 3D energetic MOFs constructed by the chelating ligand towards insensitive energetic materials
Wang, Qin; Yan, Yun-Fan; Weng, Jiao-Lin; Huang, Ying; Yang, Fu; Xie, Hao-Hui; Tan, Fei; Zheng, Fa-Kun; Xu, Jian-Gang; New Journal of Chemistry 48 (2024) 811–818; doi:10.1039/D3NJ04910H

data_7062892
_publ_section_title
;
 Nitrate anions embedded in rigid and cationic 3D energetic MOFs
 constructed by the chelating ligand towards insensitive energetic
 materials
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              811
_journal_page_last               818
_journal_paper_doi               10.1039/D3NJ04910H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C4 H11 N10 O2 Zn2, N O3'
_chemical_formula_sum            'C4 H11 N11 O5 Zn2'
_chemical_formula_weight         423.98
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-11-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-22 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.560(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2150(3)
_cell_length_b                   17.8423(6)
_cell_length_c                   8.6996(3)
_cell_measurement_reflns_used    7069
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      29.4100
_cell_measurement_theta_min      2.2910
_cell_volume                     1228.41(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -63.00  36.00   0.50    0.05    --   10.52 -57.00   0.00  198
  2  \w     21.00  46.00   0.50    0.05    --   10.52-127.00 109.00   50
  3  \w     53.00  78.00   0.50    0.05    --   10.52-143.00 -60.00   50
  4  \w    -69.00  22.00   0.50    0.05    --   10.52 -19.00-120.00  182
  5  \w    -10.00  15.00   0.50    0.05    --  -11.30 -99.00 -60.00   50
  6  \w    -10.00  27.00   0.50    0.05    --  -11.30 -99.00-150.00   74
  7  \w    -72.00 -47.00   0.50    0.05    --  -11.30 127.00-174.00   50
  8  \w    -66.00 -41.00   0.50    0.05    --  -11.30 143.00  -4.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0212699000
_diffrn_orient_matrix_UB_12      0.0334497000
_diffrn_orient_matrix_UB_13      0.0449788000
_diffrn_orient_matrix_UB_21      0.0414675000
_diffrn_orient_matrix_UB_22      -0.0214047000
_diffrn_orient_matrix_UB_23      0.0679222000
_diffrn_orient_matrix_UB_31      0.0764584000
_diffrn_orient_matrix_UB_32      0.0023226000
_diffrn_orient_matrix_UB_33      -0.0229061000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10364
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.289
_diffrn_reflns_theta_min         2.283
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+11.6514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2504
_reflns_number_total             2774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04910h2.cif
_cod_data_source_block           wq-2231854_auto
_cod_depositor_comments          'Adding full bibliography for 7062892.cif.'
_cod_database_code               7062892
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.743
_shelx_estimated_absorpt_t_min   0.627
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O5: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
3.a Rotating group:
 N13(H13a,H13b), N25(H25a,H25b), N15(H15a), N23(H23a,H23b)
3.b X=CH2 refined with riding coordinates:
 O1W(H1Wa,H1Wb)
;
_shelx_res_checksum              1430
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.783
_oxdiff_exptl_absorpt_empirical_full_min 0.558