Three new energetic complexes with N,N-bis(1H-tetrazole-5-yl)-amine as high energy density materials: syntheses, structures, characterization and effects on the thermal decomposition of RDX.
Yang, Qi; Song, Xiaxia; Zhang, Wendou; Hou, Lei; Gong, Qibing; Xie, Gang; Wei, Qing; Chen, Sanping; Gao, Shengli; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2626–2634; doi:10.1039/c6dt04439e

data_7041814
_publ_section_title
;
 Three new energetic complexes with N,N-bis(1H-tetrazole-5-yl)-amine as
 high energy density materials: syntheses, structures, characterization
 and effects on the thermal decomposition of RDX.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2626
_journal_page_last               2634
_journal_paper_doi               10.1039/c6dt04439e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C2 H3 N9 O Pb'
_chemical_formula_sum            'C2 H3 N9 O Pb'
_chemical_formula_weight         376.32
_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_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-20 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.778(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6068(16)
_cell_length_b                   6.5724(10)
_cell_length_c                   11.3962(17)
_cell_measurement_reflns_used    2290
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.23
_cell_volume                     732.50(19)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3754
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.082
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    23.008
_exptl_absorpt_correction_T_max  0.126
_exptl_absorpt_correction_T_min  0.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    3.412
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.4596
_refine_diff_density_max         2.373
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.0055(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.9563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0646
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1294
_reflns_number_total             1437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04439e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Monoclinic' changed to
'monoclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041813--7041814.cif.
;
_cod_database_code               7041814
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.081
_shelx_estimated_absorpt_t_max   0.231
_shelx_res_checksum              9126