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_7040007
_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_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-30 deposited with the CCDC.
2016-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.850(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3106(3)
_cell_length_b                   6.57573(17)
_cell_length_c                   8.4715(3)
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      37.1630
_cell_measurement_theta_min      2.7780
_cell_volume                     683.32(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1637
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         37.032
_diffrn_reflns_theta_min         3.322
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    24.690
_exptl_absorpt_correction_T_max  0.01242
_exptl_absorpt_correction_T_min  0.00091
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
DIFABS
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.823
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.586
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0424P)^2^+0.4702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1614
_reflns_number_total             1637
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02558g2.cif
_cod_data_source_block           difabs
_cod_depositor_comments          'Adding full bibliography for 7040007.cif.'
_cod_database_code               7040007
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.060
_shelx_estimated_absorpt_t_max   0.095
_shelx_res_checksum              86094