iClick reaction of Cu(II) azido complex having Schiff base ligand
Shrivastav, Akash; Bhattacharya, Subrato; Chemical Communications  (2026) –; doi:10.1039/D6CC00423G

data_7135607
_publ_section_title
;
 iClick reaction of a Cu(II) azido complex having a Schiff base ligand.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7750
_journal_page_last               7754
_journal_paper_doi               10.1039/d6cc00423g
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C22 H24 Cu N8 O'
_chemical_formula_sum            'C22 H24 Cu N8 O'
_chemical_formula_weight         480.03
_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     iterative
_audit_creation_date             2024-07-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-27 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.83030(10)
_cell_length_b                   15.71030(10)
_cell_length_c                   18.46940(10)
_cell_measurement_reflns_used    24593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.8380
_cell_measurement_theta_min      2.4170
_cell_volume                     4303.16(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      8.00  35.00   0.50    0.20    --   40.83  93.00-119.40   54
  2  \w      8.00  35.00   0.50    0.20    --   40.83  93.00 -61.83   54
  3  \w      8.00  35.00   0.50    0.20    --   40.83  93.00   0.85   54
  4  \w     13.00  43.00   0.50    0.20    --   40.83  82.00  49.14   60
  5  \w     11.00  43.00   0.50    0.20    --   40.83  87.00  68.92   64
  6  \w     11.00  43.00   0.50    0.20    --   40.83  87.00 130.75   64
  7  \w    -34.00 118.00   0.50    0.20    --   40.83   1.00  -3.00  304
  8  \w     29.00 178.00   0.50    0.77    --  104.00   1.00  -3.00  298
  9  \w     14.00  43.00   0.50    0.20    --   40.83  79.00-164.44   58
 10  \w     24.00 108.00   0.50    0.20    --   40.83  43.00-180.00  168
 11  \w     77.00 173.00   0.50    0.77    --  104.00  77.00-150.00  192
 12  \w    104.00 177.00   0.50    0.77    --  104.00  93.00-150.00  146
 13  \w    102.00 170.00   0.50    0.77    --  104.00 111.00-180.00  136
 14  \w     62.00 146.00   0.50    0.77    --  104.00 178.00-120.00  168
 15  \w    102.00 170.00   0.50    0.77    --  104.00 111.00 -60.00  136
 16  \w     88.00 172.00   0.50    0.77    --  104.00 135.00  27.00  168
 17  \w     89.00 170.00   0.50    0.77    --  104.00 134.00 118.00  162
 18  \w     26.00 178.00   0.50    0.77    --  104.00  -1.00 177.00  304
 19  \w     36.00  68.00   0.50    0.77    --  104.00 -59.00  90.00   64
 20  \w    -37.00 115.00   0.50    0.20    --   40.83  -1.00 177.00  304
 21  \w     36.00  68.00   0.50    0.77    --  104.00 -59.00   0.00   64
 22  \w     36.00  83.00   0.50    0.77    --  104.00 -68.00-120.00   94
 23  \w    -25.00  48.00   0.50    0.20    --   40.83 -43.00 -90.00  146
 24  \w     18.00  78.00   0.50    0.20    --   40.83-104.00-150.00  120
 25  \w     40.00 121.00   0.50    0.77    --  104.00-136.00-127.00  162
 26  \w     38.00 118.00   0.50    0.77    --  104.00-133.00 -60.00  160
 27  \w     38.00 118.00   0.50    0.77    --  104.00-133.00 -90.00  160
 28  \w     38.00 118.00   0.50    0.77    --  104.00-133.00  30.00  160
 29  \w     39.00 120.00   0.50    0.77    --  104.00-135.00 141.00  162
 30  \w     39.00  98.00   0.50    0.20    --   40.83-135.00 141.00  118
 31  \w   -116.00  36.00   0.50    0.20    --  -40.83   1.00  -3.00  304
 32  \w   -108.00 -21.00   0.50    0.20    --  -40.83 -54.00-150.00  174
 33  \w   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 -60.00  182
 34  \w   -148.00 -67.00   0.50    0.77    --  -82.50-134.00  51.00  162
 35  \w   -158.00  -6.00   0.50    0.77    --  -82.50   1.00  -3.00  304
 36  \w    -47.00 -15.00   0.50    0.77    --  -82.50  42.00 -90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39752
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.047
_diffrn_reflns_theta_min         4.748
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00071(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+1.2606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0834
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3780
_reflns_number_total             4209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00423g2.cif
_cod_data_source_block           na-24_auto
_cod_depositor_comments
'Adding full bibliography for 7135607--7135612.cif.'
_cod_database_code               7135607
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.727
_shelx_estimated_absorpt_t_min   0.706
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C16(H16A,H16B), C14(H14A,H14B), C12(H12A,H12B)
1.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C22(H22), C4(H4), C5(H5), C11(H11), C9(H9), C10(H10),
 C21(H21), C20(H20)
1.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              54257
_shelx_hkl_checksum              26959
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;