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

data_7135611
_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         'C12 H12 Cu N10 O2'
_chemical_formula_sum            'C12 H12 Cu N10 O2'
_chemical_formula_weight         391.86
_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   mixed
_atom_sites_solution_primary     dual
_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
;
2025-06-15 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.782(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.0354(2)
_cell_length_b                   12.7317(3)
_cell_length_c                   7.4563(2)
_cell_measurement_reflns_used    7384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.8190
_cell_measurement_theta_min      3.4620
_cell_volume                     757.47(3)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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     14.00 109.00   0.50    0.20    --   40.58  77.00 120.00  190
  2  \w     14.00 109.00   0.50    0.20    --   40.58  77.00 150.00  190
  3  \w     17.00 109.00   0.50    0.20    --   40.58  68.00  23.00  184
  4  \w     17.00 108.00   0.50    0.20    --   40.58  65.00  90.00  182
  5  \w     14.00 109.00   0.50    0.20    --   40.58  77.00   0.00  190
  6  \w     14.00 109.00   0.50    0.20    --   40.58  77.00 -90.00  190
  7  \w     21.00 112.00   0.50    0.20    --   40.58  21.00   0.00  182
  8  \w     89.00 174.00   0.50    0.20    --  104.00  25.00 -60.00  170
  9  \w     85.00 171.00   0.50    0.20    --  104.00  50.00-150.00  172
 10  \w     80.00 172.00   0.50    0.20    --  104.00  68.00  23.00  184
 11  \w     85.00 171.00   0.50    0.20    --  104.00  50.00   0.00  172
 12  \w     82.00 172.00   0.50    0.20    --  104.00  59.00  90.00  180
 13  \w     77.00 116.00   0.50    0.20    --  104.00  77.00 150.00   78
 14  \w     90.00 172.00   0.50    0.20    --  104.00  33.00 120.00  164
 15  \w     89.00 174.00   0.50    0.20    --  104.00  25.00  90.00  170
 16  \w    102.00 170.00   0.50    0.20    --  104.00 111.00 -90.00  136
 17  \w    104.00 177.00   0.50    0.20    --  104.00  93.00 120.00  146
 18  \w    -28.00  68.00   0.50    0.20    --   40.58 -77.00-150.00  192
 19  \w    -27.00  65.00   0.50    0.20    --   40.58 -68.00-109.00  184
 20  \w     32.00 106.00   0.50    0.20    --  104.00 -93.00  30.00  148
 21  \w     38.00 108.00   0.50    0.20    --  104.00-111.00 -90.00  140
 22  \w     38.00 108.00   0.50    0.20    --  104.00-111.00   0.00  140
 23  \w     41.00 100.00   0.50    0.20    --   40.58-138.00 120.00  118
 24  \w     32.00 106.00   0.50    0.20    --  104.00 -93.00  90.00  148
 25  \w     36.00  68.00   0.50    0.20    --  104.00 -59.00 120.00   64
 26  \w     35.00 105.00   0.50    0.20    --  104.00 -77.00 150.00  140
 27  \w     36.00  83.00   0.50    0.20    --  104.00 -68.00  90.00   94
 28  \w     36.00  83.00   0.50    0.20    --  104.00 -68.00  30.00   94
 29  \w     36.00  83.00   0.50    0.20    --  104.00 -68.00 -90.00   94
 30  \w     36.00  83.00   0.50    0.20    --  104.00 -68.00-109.00   94
 31  \w     36.00  68.00   0.50    0.20    --  104.00 -59.00-180.00   64
 32  \w   -108.00 -24.00   0.50    0.20    --  -40.58 -43.00-180.00  168
 33  \w   -108.00 -16.00   0.50    0.20    --  -40.58 -68.00-109.00  184
 34  \w   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00-180.00  190
 35  \w   -150.00 -58.00   0.50    0.20    --  -82.50 -68.00-109.00  184
 36  \w   -109.00 -14.00   0.50    0.20    --  -40.58 -77.00  90.00  190
 37  \w    -80.00 -10.00   0.50    0.20    --  -82.50  93.00-180.00  140
 38  \w    -96.00 -19.00   0.50    0.20    --  -40.58 138.00 -60.00  154
 39  \w    -65.00  27.00   0.50    0.20    --  -40.58  68.00  23.00  184
 40  \w    -28.00  31.00   0.50    0.20    --  -40.58  21.00 150.00  118
 41  \w    -37.00  27.00   0.50    0.20    --  -40.58  32.00 120.00  128
 42  \w    -83.00 -14.00   0.50    0.20    --  -82.50  68.00  23.00  138
 43  \w    -37.00  27.00   0.50    0.20    --  -40.58  32.00-150.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1258934000
_diffrn_orient_matrix_UB_12      -0.0688559000
_diffrn_orient_matrix_UB_13      -0.1191565000
_diffrn_orient_matrix_UB_21      -0.1462207000
_diffrn_orient_matrix_UB_22      0.0633288000
_diffrn_orient_matrix_UB_23      0.0625055000
_diffrn_orient_matrix_UB_31      0.0070557000
_diffrn_orient_matrix_UB_32      0.0767462000
_diffrn_orient_matrix_UB_33      -0.1586949000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0136
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.904
_diffrn_reflns_theta_min         5.544
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.349
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08713
_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            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0123(9)
_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   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+0.2032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1420
_reflns_number_total             1485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00423g2.cif
_cod_data_source_block           na-32_auto
_cod_depositor_comments
'Adding full bibliography for 7135607--7135612.cif.'
_cod_database_code               7135611
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Cu N C H O'
_shelx_estimated_absorpt_t_max   0.735
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1.a Free rotating group:
 O1(H1A,H1B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C4(H4)
;
_shelx_res_checksum              59284
_shelx_hkl_checksum              13734
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 8.074
_oxdiff_exptl_absorpt_empirical_full_min 0.621