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

data_7135609
_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         'C38 H43 Cu2 N7 O6, H2 O'
_chemical_formula_sum            'C38 H45 Cu2 N7 O7'
_chemical_formula_weight         838.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-25
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-21 deposited with the CCDC.	2026-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.0650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.5141(3)
_cell_length_b                   13.80030(10)
_cell_length_c                   19.1607(2)
_cell_measurement_reflns_used    32151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9530
_cell_measurement_theta_min      2.8210
_cell_volume                     8218.96(14)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 42.90a 64-bit (release 14-04-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_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_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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    -74.00  32.00   0.50    0.20    --  -40.83  95.00 -98.00  212
  2  \w    -10.00  74.00   0.50    0.20    --   40.83 -95.00 152.00  168
  3  \w   -156.00 -83.00   0.50    0.82    --  -82.50 -95.00 152.00  146
  4  \w    -80.00  -9.00   0.50    0.82    --  -82.50  95.00 -98.00  142
  5  \w     23.00 106.00   0.50    0.82    --   96.04 -95.00 152.00  166
  6  \w    104.00 169.00   0.50    0.82    --   96.04  95.00 -98.00  130
  7  \w    -24.00  35.00   0.50    0.20    --  -40.83  11.00 -90.00  118
  8  \w    -28.00  31.00   0.50    0.20    --  -40.83  21.00  30.00  118
  9  \w   -109.00 -28.00   0.50    0.20    --  -40.83 -32.00 -30.00  162
 10  \w    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -60.00  118
 11  \w     24.00 108.00   0.50    0.20    --   40.83  43.00 -60.00  168
 12  \w     41.00 100.00   0.50    0.20    --   40.83-138.00 150.00  118
 13  \w     14.00 110.00   0.50    0.20    --   40.83  77.00 -60.00  192
 14  \w    -35.00  24.00   0.50    0.20    --   40.83 -11.00  90.00  118
 15  \w    -47.00 -15.00   0.50    0.82    --  -82.50  42.00-150.00   64
 16  \w   -149.00 -63.00   0.50    0.82    --  -82.50 -50.00  60.00  172
 17  \w    -47.00 -15.00   0.50    0.82    --  -82.50  42.00 -60.00   64
 18  \w    -47.00 -15.00   0.50    0.82    --  -82.50  42.00  60.00   64
 19  \w    -47.00 -15.00   0.50    0.82    --  -82.50  42.00-120.00   64
 20  \w     32.00 110.00   0.50    0.82    --   96.04-117.00  30.00  156
 21  \w     28.00  68.00   0.50    0.82    --   96.04 -59.00  60.00   80
 22  \w     72.00 164.00   0.50    0.82    --   96.04  68.00-120.00  184
 23  \w     28.00  83.00   0.50    0.82    --   96.04 -68.00 -30.00  110
 24  \w    105.00 170.00   0.50    0.82    --   96.04  96.00 -60.00  130
 25  \w     99.00 160.00   0.50    0.82    --   96.04 117.00 -30.00  122
 26  \w     29.00  57.00   0.50    0.82    --   96.04 -50.00   0.00   56
 27  \w     28.00  83.00   0.50    0.82    --   96.04 -68.00-150.00  110
 28  \w     29.00  57.00   0.50    0.82    --   96.04 -50.00 150.00   56
 29  \w     69.00 165.00   0.50    0.82    --   96.04  77.00 -90.00  192
 30  \w     28.00  68.00   0.50    0.82    --   96.04 -59.00-150.00   80
 31  \w     29.00  57.00   0.50    0.82    --   96.04 -50.00 -90.00   56
 32  \w    105.00 170.00   0.50    0.82    --   96.04  96.00-120.00  130
 33  \w     29.00  57.00   0.50    0.82    --   96.04 -50.00-120.00   56
 34  \w     81.00 164.00   0.50    0.82    --   96.04 145.00 -30.00  166
 35  \w     27.00 105.00   0.50    0.82    --   96.04 -77.00-180.00  156
 36  \w     28.00  83.00   0.50    0.82    --   96.04 -68.00 150.00  110
 37  \w     29.00  57.00   0.50    0.82    --   96.04 -50.00  30.00   56
 38  \w     29.00  57.00   0.50    0.82    --   96.04 -50.00 -30.00   56
 39  \w     28.00  83.00   0.50    0.82    --   96.04 -68.00  30.00  110
 40  \w    -64.00  27.00   0.50    0.20    --  -40.83  65.00  90.00  182
 41  \w   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00-150.00  190
 42  \w   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00 150.00  190
 43  \w    -35.00  24.00   0.50    0.20    --   40.83 -11.00   0.00  118
 44  \w     14.00 110.00   0.50    0.20    --   40.83  77.00 150.00  192
 45  \w     14.00 110.00   0.50    0.20    --   40.83  77.00   0.00  192
 46  \w     21.00 108.00   0.50    0.20    --   40.83  54.00-150.00  174
 47  \w     14.00 110.00   0.50    0.20    --   40.83  77.00 120.00  192
 48  \w     14.00 110.00   0.50    0.20    --   40.83  77.00 -30.00  192
 49  \w     14.00 110.00   0.50    0.20    --   40.83  77.00-120.00  192
 50  \w     14.00 110.00   0.50    0.20    --   40.83  77.00  90.00  192
 51  \w     14.00 110.00   0.50    0.20    --   40.83  77.00  60.00  192
 52  \w     77.00 163.00   0.50    0.82    --   96.04  50.00 -30.00  172
 53  \w     77.00 163.00   0.50    0.82    --   96.04  50.00 120.00  172
 54  \w     71.00 169.00   0.50    0.82    --   96.04  17.00-150.00  196
 55  \w     44.00  96.00   0.50    0.82    --   96.04-145.00  30.00  104
 56  \w     74.00 163.00   0.50    0.82    --   96.04  59.00-150.00  178
 57  \w     74.00 163.00   0.50    0.82    --   96.04  59.00  60.00  178
 58  \w     77.00 163.00   0.50    0.82    --   96.04  50.00  30.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0280111000
_diffrn_orient_matrix_UB_12      -0.0921058000
_diffrn_orient_matrix_UB_13      -0.0139280000
_diffrn_orient_matrix_UB_21      0.0295512000
_diffrn_orient_matrix_UB_22      -0.0456079000
_diffrn_orient_matrix_UB_23      -0.0408257000
_diffrn_orient_matrix_UB_31      0.0282502000
_diffrn_orient_matrix_UB_32      -0.0435694000
_diffrn_orient_matrix_UB_33      0.0722155000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58410
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.140
_diffrn_reflns_theta_min         2.843
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             3488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7489
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0753P)^2^+7.0681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1473
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6253
_reflns_number_total             7489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00423g2.cif
_cod_data_source_block           akr-44
_cod_depositor_comments
'Adding full bibliography for 7135607--7135612.cif.'
_cod_database_code               7135609
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H N Cu O'
_shelx_estimated_absorpt_t_max   0.874
_shelx_estimated_absorpt_t_min   0.770
_diffrn_oxdiff_ac3_digest_hkl    4125a2b6f41acac69b5e45c4fa5457dc4f608b
_olex2_refinement_description
;
1. Restrained distances
 C43-C37
 1.52 with sigma of 0.02
 C36-C38
 1.52 with sigma of 0.02
 C20-C17
 2.3 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
Uanis(N5) = Uanis(C35) = Uanis(C34)
Uanis(N5) = Uanis(C36) = Uanis(C37) = Uanis(C40) = Uanis(C39)
Uanis(C44) = Uanis(C16) = Uanis(C17)
3. Others
 Fixed Sof: H33C(0.5) H33D(0.5) H33A(0.5) H33B(0.5) H16C(0.5) H16D(0.5)
 H16A(0.5) H16B(0.5) C17(0.25) H17A(0.25) H17B(0.25) C41(0.5) H41A(0.25)
 H41B(0.25) H41C(0.25) H41D(0.25) H41E(0.25) H41F(0.25) C34(0.5) H34A(0.5)
 H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C40(0.5) H40A(0.5) H40B(0.5) C39(0.5)
 H39A(0.5) H39B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 C42(0.5) H42A(0.25) H42B(0.25) H42C(0.25) H42D(0.25) H42E(0.25) H42F(0.25)
 C38(0.5) H38A(0.25) H38B(0.25) H38C(0.25) H38D(0.25) H38E(0.25) H38F(0.25)
 C43(0.5) H43A(0.25) H43B(0.25) H43C(0.25) H43D(0.25) H43E(0.25) H43F(0.25)
 C44(0.75) H44A(0.75) H44B(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C33(H33C,H33D), C33(H33A,H33B), C18(H18A,H18B), C16(H16C,H16D), C16(H16A,
 H16B), C17(H17A,H17B), C20(H20A,H20B), C34(H34A,H34B), C35(H35A,H35B),
 C40(H40A,H40B), C39(H39A,H39B), C37(H37A,H37B), C36(H36A,H36B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C23(H23), C24(H24), C15(H15), C29(H29), C26(H26), C6(H6), C12(H12),
 C27(H27), C28(H28), C7(H7), C11(H11), C10(H10), C9(H9)
4.c Disordered Me refined with riding coordinates:
 C41(H41A,H41B,H41C,H41D,H41E,H41F), C42(H42A,H42B,H42C,H42D,H42E,H42F),
 C38(H38A,H38B,H38C,H38D,H38E,H38F), C43(H43A,H43B,H43C,H43D,H43E,H43F)
4.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              84989
_shelx_hkl_checksum              4552
_shelx_fab_checksum              47088
_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 9.931
_oxdiff_exptl_absorpt_empirical_full_min 0.751