Crystal structures, thermodynamics and accelerating thermal decomposition of RDX: two new energetic coordination polymers based on a Y-shaped ligand of tris(5-aminotetrazole)triazine
Wu, Shuo; Lin, Guowei; Yang, Zhengyi; Yang, Qi; Wei, Qing; Xie, Gang; Chen, Sanping; Gao, Shengli; Lu, Jack Y.; New Journal of Chemistry 43 (2019) 14336–; doi:10.1039/C9NJ03387D

data_7058758
_publ_section_title
;
 Crystal structures, thermodynamics and accelerating thermal decomposition
 of RDX: two new energetic coordination polymers based on a Y-shaped
 ligand of tris(5-aminotetrazole)triazine
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14336
_journal_paper_doi               10.1039/C9NJ03387D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C6 H6 N18 O2 Pb Zn'
_chemical_formula_sum            'C6 H6 N18 O2 Pb Zn'
_chemical_formula_weight         634.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-02-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-13 deposited with the CCDC.    2019-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                83.102(7)
_cell_angle_beta                 85.643(6)
_cell_angle_gamma                81.066(5)
_cell_formula_units_Z            2
_cell_length_a                   7.2877(9)
_cell_length_b                   7.4427(8)
_cell_length_c                   13.6865(17)
_cell_measurement_reflns_used    2469
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.144
_cell_measurement_theta_min      2.788
_cell_volume                     726.80(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8533
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.681
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.787
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.278
_exptl_absorpt_correction_T_max  0.0151
_exptl_absorpt_correction_T_min  0.0028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1027 before and 0.0728 after correction. The Ratio of minimum to maximum transmission is 0.1854. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.901
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2713
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0485P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2114
_reflns_number_total             2713
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03387d2.cif
_cod_data_source_block           mo_0522_6_0m
_cod_depositor_comments
'Adding full bibliography for 7058758--7058759.cif.'
_cod_database_code               7058758
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1(H1)
2.b Rotating group:
 O2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 N5(H5), N13(H13), N14(H14)
;
_shelx_res_checksum              71226
_olex2_submission_special_instructions 'No special instructions were received'