High-energy-density materials with remarkable thermostability and insensitivity: syntheses, structures and physicochemical properties of Pb(ii) compounds with 3-(tetrazol-5-yl) triazole
Gao, Wenjuan; Liu, Xiangyu; Su, Zhiyong; Zhang, Sheng; Yang, Qi; Wei, Qing; Chen, Sanping; Xie, Gang; Yang, Xuwu; Gao, Shengli; Journal of Materials Chemistry A 2 (2014) 11958–; doi:10.1039/C4TA01746C

data_7235756
_publ_section_title
;
 High-energy-density materials with remarkable thermostability and
 insensitivity: syntheses, structures and physicochemical properties of
 Pb(ii) compounds with 3-(tetrazol-5-yl) triazole
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              11958
_journal_paper_doi               10.1039/C4TA01746C
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C3 H3 N7 O Pb'
_chemical_formula_weight         360.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 104.419(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9010(16)
_cell_length_b                   23.862(10)
_cell_length_c                   7.561(3)
_cell_measurement_temperature    296(2)
_cell_volume                     681.7(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3402
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    24.710
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             640
_refine_diff_density_max         4.202
_refine_diff_density_min         -5.859
_refine_diff_density_rms         0.707
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1502
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2065
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                1329
_reflns_number_total             1502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ta01746c2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        681.6(5)
_cod_original_sg_symbol_H-M      'P2(1)/c   '
_cod_database_code               7235756