Modulating energetic performance through decorating nitrogen-rich ligands in high-energy MOFs.
Cao, Senni; Ma, Xiufang; Ma, Xiaohui; Cen, Peipei; Wu, Yuewei; Yang, Jinhui; Liu, Xiangyu; Xie, Gang; Chen, Sanping; Dalton transactions (Cambridge, England : 2003) 49 (2020) 2300–2307; doi:10.1039/c9dt04803k

data_7703328
_publ_section_title
;
 Modulating energetic performance through decorating nitrogen-rich ligands
 in high-energy MOFs.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2300
_journal_page_last               2307
_journal_paper_doi               10.1039/c9dt04803k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C3 H4 Ag N5 O2'
_chemical_formula_sum            'C3 H4 Ag N5 O2'
_chemical_formula_weight         249.98
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-10-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.837(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.2779(9)
_cell_length_b                   10.937(2)
_cell_length_c                   14.054(3)
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.559
_cell_measurement_theta_min      3.014
_cell_volume                     632.6(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0690
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         3.013
_exptl_absorpt_coefficient_mu    3.136
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1076 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.7967.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.625
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         5.886
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.1073
_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^)+(0.1331P)^2^+32.8703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2834
_refine_ls_wR_factor_ref         0.2886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                978
_reflns_number_total             1113
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04803k5.cif
_cod_data_source_block           22qq
_cod_depositor_comments
'Adding full bibliography for 7703327--7703328.cif.'
_cod_database_code               7703328
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.618
_shelx_estimated_absorpt_t_min   0.587
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.b X=CH2 refined with riding coordinates:
 N5(H5A,H5B)
;
_shelx_res_checksum              4828
_olex2_submission_special_instructions 'No special instructions were received'