Energetic metal–organic frameworks achieved from furazan and triazole ligands: synthesis, crystal structure, thermal stability and energetic performance
Gong, Lishan; Chen, Guo; Liu, Yue; Wang, Tingwei; Zhang, Jianguo; Yi, Xiaoyi; He, Piao; New Journal of Chemistry 45 (2021) 22299–22305; doi:10.1039/D1NJ04486A

data_7061057
_publ_section_title
;
 Energetic metal--organic frameworks achieved from furazan and triazole
 ligands: synthesis, crystal structure, thermal stability and energetic
 performance
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22299
_journal_page_last               22305
_journal_paper_doi               10.1039/D1NJ04486A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C2 H13 N4 O5 Zn, 2(N O3)'
_chemical_formula_sum            'C2 H13 N6 O11 Zn'
_chemical_formula_weight         362.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc28my40
_audit_creation_date             2021-04-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5599(2)
_cell_length_b                   8.4029(2)
_cell_length_c                   13.1796(4)
_cell_measurement_reflns_used    8465
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.86
_cell_measurement_theta_min      3.01
_cell_volume                     1266.76(5)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.099
_diffrn_reflns_theta_min         2.533
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.010
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0967 before and 0.0348 after correction.
The Ratio of minimum to maximum transmission is 0.7553.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull whiteish colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_description       irregular
_exptl_crystal_F_000             740
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ????'
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0333P)^2^+0.7717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2311
_reflns_number_total             2520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04486a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7061057.cif.'
_cod_database_code               7061057
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.433
_shelx_estimated_absorpt_t_min   0.433
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Zn01-H00G \\sim Zn01-H00H
 with sigma of 0.02
 O00C-N00F \\sim O2-N00F
 with sigma of 0.02
 N00F-O00K \\sim N00F-O00L
 with sigma of 0.02
3. Rigid bond restraints
 O1, N00A, N009
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N009 \\sim O1 \\sim N00A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
5. Others
 Sof(O2)=Sof(O00L)=1-FVAR(1)
 Sof(O00C)=Sof(O00K)=FVAR(1)
6.a Free rotating group:
 O008(H00G,H00H)
6.b Rotating group:
 O003(H00A,H00B), O004(H00C,H00D), O006(H00E,H00F)
6.c Aromatic/amide H refined with riding coordinates:
 O1(H1)
;
_shelx_res_checksum              90496
_olex2_submission_special_instructions 'No special instructions were received'