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_7251831
_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         '2(C7 H6 Mn0.5 N5)'
_chemical_formula_sum            'C14 H12 Mn N10'
_chemical_formula_weight         375.28
_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   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                104.611(8)
_cell_angle_beta                 94.881(8)
_cell_angle_gamma                95.641(8)
_cell_formula_units_Z            1
_cell_length_a                   6.5511(7)
_cell_length_b                   7.5013(8)
_cell_length_c                   8.9897(8)
_cell_measurement_reflns_used    1053
_cell_measurement_temperature    117.60(10)
_cell_measurement_theta_max      27.6830
_cell_measurement_theta_min      4.1330
_cell_volume                     422.63(8)
_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    'smtbx-flip (Bourhis, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.60(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.5219
_diffrn_measurement_details
;
  1 omega    0.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000   30.0000 82

  2 omega   27.00   66.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000   90.0000 39

  3 omega   35.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  178.0000  -90.0000 25

  4 omega   36.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  178.0000 -120.0000 51

  5 omega  -39.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -77.0000  -90.0000 81

  6 omega  -24.00   15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -99.0000 -150.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0740603000
_diffrn_orient_matrix_UB_12      -0.0390110000
_diffrn_orient_matrix_UB_13      0.0397546000
_diffrn_orient_matrix_UB_21      -0.0577237000
_diffrn_orient_matrix_UB_22      -0.0479845000
_diffrn_orient_matrix_UB_23      -0.0717391000
_diffrn_orient_matrix_UB_31      0.0563586000
_diffrn_orient_matrix_UB_32      -0.0766410000
_diffrn_orient_matrix_UB_33      -0.0030387000
_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  0.0382
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2734
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.15
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94881
_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    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             191
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+0.0269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                1402
_reflns_number_total             1618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d6ra00294c2.cif
_cod_data_source_block           exp_9423
_cod_original_cell_volume        422.64(7)
_cod_database_code               7251831
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07