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_7250633
_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         '2(C7 H8 Cu0.5 N2 O), 2(Cl O4)'
_chemical_formula_sum            'C14 H16 Cl2 Cu N4 O10'
_chemical_formula_weight         534.75
_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.cc2lxt5j
_audit_creation_date             2024-10-31
_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                 108.113(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9076(8)
_cell_length_b                   7.1785(5)
_cell_length_c                   14.717(2)
_cell_measurement_reflns_used    1553
_cell_measurement_temperature    119.75(10)
_cell_measurement_theta_max      28.2580
_cell_measurement_theta_min      4.0850
_cell_volume                     994.83(18)
_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      119.75(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9974
_diffrn_measured_fraction_theta_max 0.8268
_diffrn_measurement_details
;
  1 omega   -3.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289   37.0000  -90.0000 72

  2 omega  -11.00   15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000  -60.0000 26

  3 omega  -40.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -77.0000   90.0000 54

  4 omega  -43.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       15.9289  -57.0000  120.0000 76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0624969000
_diffrn_orient_matrix_UB_12      -0.0112881000
_diffrn_orient_matrix_UB_13      0.0394201000
_diffrn_orient_matrix_UB_21      0.0391059000
_diffrn_orient_matrix_UB_22      -0.0198982000
_diffrn_orient_matrix_UB_23      -0.0318982000
_diffrn_orient_matrix_UB_31      0.0154103000
_diffrn_orient_matrix_UB_32      0.0960979000
_diffrn_orient_matrix_UB_33      -0.0020306000
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4325
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.91
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90210
_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    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0236P)^2^+0.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                1593
_reflns_number_total             1915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5ce00148j2.cif
_cod_data_source_block           exp_9476
_cod_original_cell_volume        994.8(2)
_cod_database_code               7250633
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07