Energetic bimetallic complexes as catalysts affect the thermal decomposition of ammonium perchlorate
Dong, Wen-Shuai; Cao , Wen-Li; Tariq, Qamar-un- Nisa; Wu, Xiaowei; Hu, Yong; Zhang, Chao; Zhang, Jianguo; Dalton Transactions  (2022) –; doi:10.1039/D2DT00593J

data_7710462
_publ_section_title
;
 Energetic bimetallic complexes as catalysts affect the thermal
 decomposition of ammonium perchlorate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00593J
_journal_year                    2022
_chemical_formula_moiety         'C6 H12 K2 N8 O16 Zn'
_chemical_formula_sum            'C6 H12 K2 N8 O16 Zn'
_chemical_formula_weight         595.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2022-05-31
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-03 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                114.322(5)
_cell_angle_beta                 93.987(2)
_cell_angle_gamma                110.450(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6977(9)
_cell_length_b                   10.0862(11)
_cell_length_c                   11.8631(12)
_cell_measurement_reflns_used    2299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.385
_cell_measurement_theta_min      2.449
_cell_volume                     959.28(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004  (Burla et al.,  2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4807
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.7127
_exptl_absorpt_correction_T_min  0.6118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_density_meas      2.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0607P)^2^+0.4721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2630
_reflns_number_total             3317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00593j2.cif
_cod_data_source_block           200922e
_cod_original_cell_volume        959.28(17)
_cod_database_code               7710462
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.612
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  {H16A,H16B} of O16, {H12A,H12B} of O12, {H15A,H15B} of O15, {H13A,H13B} of O13
 At 1.5 times of:
  {H14A,H14B} of O14, {H11A,H11B} of O11
2. Restrained distances
 O11-H11A = O11-H11B
 0.85 with sigma of 0.02
 H11A-H11B
 1.34 with sigma of 0.04
 Zn1-H11A \\sim Zn1-H11B
 with sigma of 0.02
3.a Riding coordinates:
 O12(H12A,H12B), O13(H13A,H13B), O16(H16A,H16B)
3.b Rotating group:
 O14(H14A,H14B)
3.c Secondary CH2 refined with riding coordinates:
 O15(H15A,H15B)
;
_shelx_res_checksum              87437
_shelx_hkl_checksum              78903
_olex2_submission_special_instructions 'No special instructions were received'