Template directed strategy of green energetic metal–organic frameworks for enhancing oxygen balance and near infrared laser initiation
Lv, Ruibing; Wang, Guangli; Jiao, Fangbao; Luo, Zhenghang; Song, Yujie; Wang, Wentao; Zhang, Qi; Green Chemistry 28 (2026) 2894–2903; doi:10.1039/D5GC05064B

data_7251587
_publ_section_title
;
 Template directed strategy of green energetic metal--organic frameworks
 for enhancing oxygen balance and near infrared laser initiation
;
_journal_issue                   6
_journal_name_full               'Green Chemistry'
_journal_page_first              2894
_journal_page_last               2903
_journal_paper_doi               10.1039/D5GC05064B
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C4 H4 Ag N8, N3 O4'
_chemical_formula_sum            'C4 H4 Ag N11 O4'
_chemical_formula_weight         378.05
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-11-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-11-28 deposited with the CCDC.	2025-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.362(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.052(3)
_cell_length_b                   13.474(6)
_cell_length_c                   11.786(5)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      29.03
_cell_measurement_theta_min      3.02
_cell_volume                     1105.0(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21093
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.7300
_exptl_absorpt_correction_T_min  0.6843
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                2001
_reflns_number_total             3377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5gc05064b2.cif
_cod_data_source_block           1
_cod_database_code               7251587
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N4-N3 \\sim N3-N10
 with sigma of 0.01
 O1-N4 \\sim O5-N4 \\sim O9-N10 \\sim O2-N10
 with sigma of 0.01
 O5-N3 \\sim O1-N3 \\sim O9-N3 \\sim O2-N3
 with sigma of 0.01
 O9-O2 \\sim O5-O1
 with sigma of 0.01
3. Rigid bond restraints
 O5, N10, O9, N4, O2, N3, O1, N3A, O5A, N4A, O1A, N10A, O9A, O2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N3A \\sim N4A \\sim N10A \\sim O5A \\sim O1A \\sim O9A \\sim O2A \\sim N4 \\sim
O5 \\sim N3 \\sim O1 \\sim N10 \\sim O9 \\sim O2: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(N3A)=Sof(O5A)=Sof(N4A)=Sof(O1A)=Sof(N10A)=Sof(O9A)=Sof(O2A)=1-FVAR(1)
 Sof(O5)=Sof(N10)=Sof(O9)=Sof(N4)=Sof(O2)=Sof(N3)=Sof(O1)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C1(H1), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'