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_7720627
_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(C5 H8 Cl Cu0.5 N4 O5)'
_chemical_formula_sum            'C10 H16 Cl2 Cu N8 O10'
_chemical_formula_weight         542.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-11-24
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2025-11-24 deposited with the CCDC.	2026-03-09 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                   7.2382(4)
_cell_length_b                   15.0414(17)
_cell_length_c                   18.6792(11)
_cell_measurement_reflns_used    1673
_cell_measurement_temperature    122.10(10)
_cell_measurement_theta_max      66.5190
_cell_measurement_theta_min      5.9040
_cell_volume                     2033.7(3)
_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      122.10(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9809
_diffrn_measurement_details
;
  1 omega  -15.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -57.0000  -90.0000 69

  2 omega   13.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -99.0000 -120.0000 49

  3 omega   43.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  -30.0000 -180.0000 27

  4 omega   55.00   86.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  -30.0000 -150.0000 31

  5 omega   47.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  -30.0000  -60.0000 34

  6 omega   37.00   81.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  -45.0000  -90.0000 44

  7 omega   40.00  125.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  -77.0000 -180.0000 85

  8 omega   62.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  -30.0000 39

  9 omega  127.00  165.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       98.5477  125.0000 -180.0000 38

 10 omega   12.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000  -30.0000 30

 11 omega   67.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  178.0000  150.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1717820000
_diffrn_orient_matrix_UB_12      0.0374615000
_diffrn_orient_matrix_UB_13      -0.0381653000
_diffrn_orient_matrix_UB_21      0.1004536000
_diffrn_orient_matrix_UB_22      0.0077182000
_diffrn_orient_matrix_UB_23      0.0724884000
_diffrn_orient_matrix_UB_31      0.0761799000
_diffrn_orient_matrix_UB_32      -0.0949480000
_diffrn_orient_matrix_UB_33      -0.0094522000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4088
_diffrn_reflns_theta_full        66.31
_diffrn_reflns_theta_max         66.31
_diffrn_reflns_theta_min         4.73
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37989
_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    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0753P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                1495
_reflns_number_total             1755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d6dt00365f2.cif
_cod_data_source_block           exp_10259
_cod_depositor_comments
'Adding full bibliography for 7720626--7720629.cif.'
_cod_database_code               7720627
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.93