In situ growth of copper-based energetic complexes on GO and MXene to synergistically promote the thermal decomposition of ammonium perchlorate
Li, Shuting; Li, Min; Han, Jinxi; Xia, Zhengqiang; Chen, Sanping; Xie, Gang; Gao, Sheng-Li; Lu, Jack; Yang, Qi; Dalton Transactions  (2023) –; doi:10.1039/D3DT02686H

data_7714373
_publ_section_title
;
 In situ growth of copper-based energetic complexes on GO and MXene to
 synergistically promote the thermal decomposition of ammonium perchlorate
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02686H
_journal_year                    2023
_chemical_formula_moiety         'C6 H8 Cu N18 O2'
_chemical_formula_sum            'C6 H8 Cu N18 O2'
_chemical_formula_weight         427.84
_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             2023-10-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r1)
;
_audit_update_record
;
2023-10-31 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                101.122(4)
_cell_angle_beta                 103.119(5)
_cell_angle_gamma                106.744(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8830(18)
_cell_length_b                   9.131(3)
_cell_length_c                   12.186(3)
_cell_measurement_reflns_used    795
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      2.58
_cell_volume                     686.3(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3418
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.424
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_T_max  0.7954
_exptl_absorpt_correction_T_min  0.6668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0576 before and 0.0359 after correction.
The Ratio of minimum to maximum transmission is 0.8677.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_description       block
_exptl_crystal_F_000             430
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         2381
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0469P)^2^+0.1301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1799
_reflns_number_total             2381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02686h2.cif
_cod_data_source_block           EC-Cu1
_cod_database_code               7714373
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.826
_shelx_estimated_absorpt_t_min   0.692
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2. Restrained distances
 H1A-O1
 0.85 with sigma of 0.02
 H1B-O1
 0.85 with sigma of 0.02
 H2B-O2
 0.85 with sigma of 0.02
 H2A-O2
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N9(H9), N13(H13), N14(H14), N8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'