Position-Oriented N-Methylation Engineering: Multidimensional Regulation of Energy-Safety Balance in Energetic Copper Complexes
Zhang, Chao; Wang, Tingwei; Li, Shaoqun; Lu, Zu-Jia; Li, Cong; Xu, Meiqi; Zhao, Binshan; Yu, Qiyao; Zhang, Jianguo; Dalton Transactions  (2026) –; doi:10.1039/D6DT00365F

data_7720629
_publ_section_title
;
 Position-oriented <i>N</i>-methylation engineering: multidimensional
 regulation of energy-safety balance in energetic copper complexes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5591
_journal_page_last               5601
_journal_paper_doi               10.1039/d6dt00365f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '2(C6 H10 Cu0.5 N4 O), 2(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C12 H24 Cl2 Cu N8 O12'
_chemical_formula_weight         606.83
_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             2023-11-21
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2025-01-19 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                99.405(9)
_cell_angle_beta                 96.746(10)
_cell_angle_gamma                98.364(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1171(9)
_cell_length_b                   7.7155(8)
_cell_length_c                   10.8431(13)
_cell_measurement_reflns_used    1255
_cell_measurement_temperature    115.95(10)
_cell_measurement_theta_max      28.2710
_cell_measurement_theta_min      4.2790
_cell_volume                     575.05(12)
_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
;
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      115.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.5351
_diffrn_measurement_details
;
  1 omega   29.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000   90.0000 26

  2 omega   37.00   83.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  178.0000   60.0000 46

  3 omega   30.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   77.0000 -120.0000 38

  4 omega   49.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000 -150.0000 28

  5 omega    0.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414   57.0000 -180.0000 78

  6 omega  -22.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070 -104.0000    8.0000 47

  7 omega  -50.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       16.2414  -37.0000   30.0000 85
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0392860000
_diffrn_orient_matrix_UB_12      -0.0872794000
_diffrn_orient_matrix_UB_13      -0.0329998000
_diffrn_orient_matrix_UB_21      0.0339757000
_diffrn_orient_matrix_UB_22      0.0215464000
_diffrn_orient_matrix_UB_23      -0.0554205000
_diffrn_orient_matrix_UB_31      0.0874823000
_diffrn_orient_matrix_UB_32      -0.0291343000
_diffrn_orient_matrix_UB_33      0.0179874000
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4058
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71139
_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_colour            blue
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2210
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0463
_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^)+(0.0434P)^2^+0.1392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                1850
_reflns_number_total             2210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d6dt00365f2.cif
_cod_data_source_block           exp_8775
_cod_depositor_comments
'Adding full bibliography for 7720626--7720629.cif.'
_cod_database_code               7720629
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07