Copper-based energetic MOFs with 3-nitro-1H-1,2,4-triazole: solvent-dependent syntheses, structures and energetic performances.
Qu, Xiaoni; Zhai, Lianjie; Wang, Bozhou; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17304–17311; doi:10.1039/c6dt03631g

data_7040801
_publ_section_title
;
 Copper-based energetic MOFs with 3-nitro-1H-1,2,4-triazole:
 solvent-dependent syntheses, structures and energetic performances.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17304
_journal_page_last               17311
_journal_paper_doi               10.1039/c6dt03631g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C5 H7 Cu N8 O3'
_chemical_formula_sum            'C5 H7 Cu N8 O3'
_chemical_formula_weight         290.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-27 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.695(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.474(2)
_cell_length_b                   20.735(6)
_cell_length_c                   6.5828(19)
_cell_measurement_reflns_used    570
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.51
_cell_measurement_theta_min      3.25
_cell_volume                     1075.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5320
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.043
_exptl_absorpt_correction_T_max  0.7629
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                1222
_reflns_number_total             1890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03631g2.cif
_cod_data_source_block           xb8725
_cod_depositor_comments
'Adding full bibliography for 7040801--7040803.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7040801