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_7058759
_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         'C12 H10 N36 O2 Zn2, 3(H2 O)'
_chemical_formula_sum            'C12 H16 N36 O5 Zn2'
_chemical_formula_weight         875.35
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-22
_audit_creation_method
;
Olex2 1.2-beta
(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                90
_cell_angle_beta                 93.345(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4524(16)
_cell_length_b                   9.1886(10)
_cell_length_c                   25.704(3)
_cell_measurement_reflns_used    1318
_cell_measurement_temperature    220
_cell_measurement_theta_max      21.956
_cell_measurement_theta_min      2.725
_cell_volume                     2936.0(6)
_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      220.0
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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
_diffrn_reflns_av_unetI/netI     0.2664
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_number            4948
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         1.587
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.735
_exptl_absorpt_correction_T_max  0.149524
_exptl_absorpt_correction_T_min  0.107735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 21692 reflections, Rint = 0.1223
 (3343 with I > 3sig(I), Rint = 0.0505)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.112
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     497
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_gt           0.0869
_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^)+(0.1565P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2461
_refine_ls_wR_factor_ref         0.2899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2348
_reflns_number_total             4948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03387d2.cif
_cod_data_source_block           mo_20181087-301_0m_4
_cod_depositor_comments
'Adding full bibliography for 7058758--7058759.cif.'
_cod_original_cell_volume        2936.1(6)
_cod_database_code               7058759
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.874
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O4(H4A,H4B), O1(H1A,H1B), O2(H2A,H2B)
3.b Rotating group:
 O5(H5A,H5B), O3(H3A,H3B)
3.c Aromatic/amide H refined with riding coordinates:
 N27(H27), N9(H9), N32(H32), N23(H23), N14(H14), N5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'