Self-assembly of silver(I)-based high-energy metal-organic frameworks (HE-MOFs) at ambient temperature and pressure: synthesis, structure and superior explosive performance
Shen, Cheng; liu, yang; Zhu, Zhongqin; Xu, Yuangang; Lu, Ming; Chem. Commun.  (2017) –; doi:10.1039/C7CC03869K

data_7120268
_publ_section_title
;
 Self-assembly of silver(I)-based high-energy metal-organic frameworks
 (HE-MOFs) at ambient temperature and pressure: synthesis, structure and
 superior explosive performance
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03869K
_journal_year                    2017
_chemical_formula_moiety         'Ag C3 N5 O5'
_chemical_formula_sum            'C3 Ag N5 O5'
_chemical_formula_weight         293.95
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2017-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-05-10 deposited with the CCDC.
2017-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.473(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1571(8)
_cell_length_b                   4.9006(4)
_cell_length_c                   14.4249(11)
_cell_measurement_reflns_used    1955
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.904
_cell_volume                     698.25(10)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      173
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5771
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.062
_exptl_absorpt_coefficient_mu    2.896
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0954 before and 0.0495 after correction. The Ratio of minimum to maximum transmission is 0.7846. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.796
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0310P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1425
_reflns_number_total             1614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03869k2.cif
_cod_data_source_block           mo_2017276-nlg-x-92_0m
_cod_database_code               7120268
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'