Comparative study of two copper perchlorate hydrazide complexes: impact of coordination chemistry on laser sensitivity and energetic properties
Zhao, Bin-shan; Zhang, Chao; Lu, Zu-jia; Dong, Wen-shuai; Xu, Mei-qi; Li, Cong; Yu, Qi-yao; Zhang, Jian-guo; CrystEngComm 27 (2025) 3032–3040; doi:10.1039/D5CE00148J

data_7250632
_publ_section_title
;
 Comparative study of two copper perchlorate hydrazide complexes: impact
 of coordination chemistry on laser sensitivity and energetic properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3032
_journal_page_last               3040
_journal_paper_doi               10.1039/D5CE00148J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C21 H24 Cu N6 O3, 2(Cl O4)'
_chemical_formula_sum            'C21 H24 Cl2 Cu N6 O11'
_chemical_formula_weight         670.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2lxpv2
_audit_creation_date             2024-05-31
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2024-12-17 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.075(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0312(6)
_cell_length_b                   9.3081(4)
_cell_length_c                   19.6029(8)
_cell_measurement_reflns_used    1735
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      25.2410
_cell_measurement_theta_min      3.5160
_cell_volume                     2691.6(2)
_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      120.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9963
_diffrn_measured_fraction_theta_max 0.8266
_diffrn_measurement_details
;
  1 omega    5.00   74.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   19.0000  120.0000 69

  2 omega  -22.00   39.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -77.0000  -60.0000 61

  3 omega  -24.00   24.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0070  -99.0000 -180.0000 48

  4 omega   41.00   80.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  178.0000 -120.0000 39

  5 omega  -48.00  -12.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.7727   96.0000   98.0000 36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0323241000
_diffrn_orient_matrix_UB_12      -0.0489397000
_diffrn_orient_matrix_UB_13      -0.0084846000
_diffrn_orient_matrix_UB_21      0.0314268000
_diffrn_orient_matrix_UB_22      0.0216931000
_diffrn_orient_matrix_UB_23      0.0299637000
_diffrn_orient_matrix_UB_31      -0.0166145000
_diffrn_orient_matrix_UB_32      -0.0541898000
_diffrn_orient_matrix_UB_33      0.0196809000
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0904
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12668
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76835
_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    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.636
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0862P)^2^+5.2006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.2031
_reflns_number_gt                3470
_reflns_number_total             5219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00148j2.cif
_cod_data_source_block           exp_9185
_cod_database_code               7250632
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07