Catalytic ignition of the [BMIM]DCA-H2O2 propellant with the Cu(vim)2(DCA)2 complex
Zhang, Yuqi; Yao, Yuan; Dou, Peihao; Cheng, Qing; Zhang, Yanqiang; RSC Advances 16 (2026) 16748–16755; doi:10.1039/D6RA00294C

data_7251830
_publ_section_title
;
 Catalytic ignition of the [BMIM]DCA-H2O2 propellant with the
 Cu(vim)2(DCA)2 complex
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              16748
_journal_page_last               16755
_journal_paper_doi               10.1039/D6RA00294C
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         '4(C3.5 H3 Co0.25 N2.5)'
_chemical_formula_sum            'C14 H12 Co N10'
_chemical_formula_weight         379.27
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-10-10
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2025-12-18 deposited with the CCDC.	2026-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.311(2)
_cell_length_b                   16.584(5)
_cell_length_c                   14.201(4)
_cell_measurement_reflns_used    804
_cell_measurement_temperature    117.70(10)
_cell_measurement_theta_max      24.1180
_cell_measurement_theta_min      3.7650
_cell_volume                     1721.8(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.70(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9945
_diffrn_measured_fraction_theta_max 0.7324
_diffrn_measurement_details
;
  1 omega  -52.00   13.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -37.0000   30.0000 65

  2 omega  -18.00   40.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -77.0000  -30.0000 58

  3 omega   43.00   70.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   77.0000 -150.0000 27

  4 omega  -79.00  -28.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -77.0000  120.0000 51

  5 omega  -79.00  -46.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -37.0000 -120.0000 33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0293893000
_diffrn_orient_matrix_UB_12      0.0340798000
_diffrn_orient_matrix_UB_13      -0.0135368000
_diffrn_orient_matrix_UB_21      -0.0305343000
_diffrn_orient_matrix_UB_22      0.0234629000
_diffrn_orient_matrix_UB_23      0.0547638000
_diffrn_orient_matrix_UB_31      0.0261916000
_diffrn_orient_matrix_UB_32      -0.0109498000
_diffrn_orient_matrix_UB_33      0.0793182000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3699
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         3.37
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+6.4318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                707
_reflns_number_total             902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d6ra00294c2.cif
_cod_data_source_block           exp_9424
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7251830
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07