A novel 3D energetic MOF of high energy content: synthesis and superior explosive performance of a Pb(ii) compound with 5,5'-bistetrazole-1,1'-diolate.
Shang, Yu; Jin, Bo; Peng, Rufang; Liu, Qiangqiang; Tan, Bisheng; Guo, Zhicheng; Zhao, Jun; Zhang, Qingchun; Dalton transactions (Cambridge, England : 2003) 45 (2016) 13881–13887; doi:10.1039/c6dt02558g

data_7040587
_publ_section_title
;
 A novel 3D energetic MOF of high energy content: synthesis and superior
 explosive performance of a Pb(ii) compound with
 5,5'-bistetrazole-1,1'-diolate.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13881
_journal_page_last               13887
_journal_paper_doi               10.1039/c6dt02558g
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C2 H2 N8 O3 Pb'
_chemical_formula_weight         393.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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
;
2016-08-12 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 121.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.342(3)
_cell_length_b                   6.5757(12)
_cell_length_c                   8.4715(16)
_cell_measurement_reflns_used    671
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3123
_cell_measurement_theta_min      2.7653
_cell_volume                     683.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  bruker-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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2659
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    24.690
_exptl_absorpt_correction_T_max  0.0889
_exptl_absorpt_correction_T_min  0.0784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         4.366
_refine_diff_density_min         -2.436
_refine_diff_density_rms         0.671
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0553
_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^)+(0.1235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                671
_reflns_number_total             671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02558g2.cif
_cod_data_source_block           ww
_cod_original_cell_volume        683.3(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7040587