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

data_7135608
_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         '2(C9 H5 Cu0.5 N3 O)'
_chemical_formula_sum            'C18 H10 Cu N6 O2'
_chemical_formula_weight         405.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-21
_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                 97.257(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1966(6)
_cell_length_b                   8.9640(3)
_cell_length_c                   15.6705(8)
_cell_measurement_reflns_used    4697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      61.1520
_cell_measurement_theta_min      2.8200
_cell_volume                     1699.54(13)
_computing_cell_refinement       'CrysAlisPro 1.171.44.136a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.105a 64-bit (release 14-04-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.136a (Rigaku OD, 2025)'
_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                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix-Bantam
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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     27.00 104.14   0.38    0.27    --   96.04 -77.00-180.00  203
  2  \w    -35.00  23.14   0.38    0.20    --   40.83 -11.00-180.00  153
  3  \w    -27.00  36.08   0.38    0.20    --   40.83 -32.00-120.00  166
  4  \w     28.00  82.34   0.38    0.27    --   96.04 -68.00-150.00  143
  5  \w     28.00  82.34   0.38    0.27    --   96.04 -68.00 -90.00  143
  6  \w     29.00  56.36   0.38    0.27    --   96.04 -50.00 -90.00   72
  7  \w    -27.00  36.08   0.38    0.20    --   40.83 -32.00   0.00  166
  8  \w     29.00  56.36   0.38    0.27    --   96.04 -50.00-150.00   72
  9  \w     51.00  77.22   0.38    0.27    --   96.04 -68.00   0.00   69
 10  \w     29.00  56.36   0.38    0.27    --   96.04 -50.00   0.00   72
 11  \w     29.00  56.36   0.38    0.27    --   96.04 -50.00  30.00   72
 12  \w     27.00 104.14   0.38    0.27    --   96.04 -77.00 150.00  203
 13  \w     47.00 107.80   0.38    0.20    --   40.83-151.00 147.00  160
 14  \w     47.00 130.22   0.38    0.27    --   96.04-151.00 147.00  219
 15  \w     44.00 126.08   0.38    0.27    --   96.04-145.00 -30.00  216
 16  \w     44.00 126.08   0.38    0.27    --   96.04-145.00 -30.00  216
 17  \w     44.00 126.08   0.38    0.27    --   96.04-145.00 -60.00  216
 18  \w     32.00 110.28   0.38    0.27    --   96.04-122.00 -51.00  206
 19  \w     41.00  98.76   0.38    0.20    --   40.83-138.00-180.00  152
 20  \w     32.00  86.72   0.38    0.20    --   40.83-122.00 -51.00  144
 21  \w     32.00 109.14   0.38    0.27    --   96.04-117.00-150.00  203
 22  \w     32.00 109.14   0.38    0.27    --   96.04-117.00 -30.00  203
 23  \w     32.00 109.14   0.38    0.27    --   96.04-117.00  30.00  203
 24  \w     23.00 105.08   0.38    0.27    --   96.04 -96.00  30.00  216
 25  \w     32.00 109.14   0.38    0.27    --   96.04-117.00 150.00  203
 26  \w     23.00 105.08   0.38    0.27    --   96.04 -96.00 150.00  216
 27  \w    105.00 169.22   0.38    0.27    --   96.04  96.00  90.00  169
 28  \w     81.00 162.70   0.38    0.27    --   96.04 145.00  90.00  215
 29  \w     81.00 162.70   0.38    0.27    --   96.04 145.00  90.00  215
 30  \w     81.00 162.70   0.38    0.27    --   96.04 145.00-150.00  215
 31  \w     76.00 162.64   0.38    0.27    --   96.04 151.00-168.00  228
 32  \w     81.00 162.70   0.38    0.27    --   96.04 145.00-180.00  215
 33  \w     81.00 162.70   0.38    0.27    --   96.04 145.00-180.00  215
 34  \w     81.00 162.70   0.38    0.27    --   96.04 145.00-150.00  215
 35  \w     99.00 158.66   0.38    0.27    --   96.04 117.00 -60.00  157
 36  \w    105.00 169.22   0.38    0.27    --   96.04  96.00 -90.00  169
 37  \w    105.00 169.22   0.38    0.27    --   96.04  96.00 -30.00  169
 38  \w    105.00 169.22   0.38    0.27    --   96.04  96.00   0.00  169
 39  \w     96.00 158.70   0.38    0.27    --   96.04 122.00  29.00  165
 40  \w     24.00 107.22   0.38    0.20    --   40.83  43.00  30.00  219
 41  \w     24.00 107.22   0.38    0.20    --   40.83  43.00  30.00  219
 42  \w     82.00 162.94   0.38    0.27    --   96.04  33.00  60.00  213
 43  \w     82.00 162.94   0.38    0.27    --   96.04  33.00 120.00  213
 44  \w     93.00 158.36   0.38    0.27    --   96.04  33.00   0.00  172
 45  \w     79.00 160.70   0.38    0.27    --   96.04  42.00 -60.00  215
 46  \w     71.00 168.28   0.38    0.27    --   96.04  17.00 -90.00  256
 47  \w    131.00 157.22   0.38    0.27    --   96.04  42.00-180.00   69
 48  \w     84.00 119.72   0.38    0.27    --   96.04  42.00-180.00   94
 49  \w     11.00  42.16   0.38    0.20    --   40.83  86.00-165.77   82
 50  \w     13.00  42.26   0.38    0.20    --   40.83  81.00 -83.63   77
 51  \w     12.00  42.02   0.38    0.20    --   40.83  83.00 -54.53   79
 52  \w     13.00  42.26   0.38    0.20    --   40.83  82.00 -27.60   77
 53  \w    -24.00  34.14   0.38    0.20    --  -40.83  11.00 -30.00  153
 54  \w    -28.00  30.14   0.38    0.20    --  -40.83  21.00   0.00  153
 55  \w    -37.00  26.08   0.38    0.20    --  -40.83  32.00  30.00  166
 56  \w    -28.00  30.14   0.38    0.20    --  -40.83  21.00 120.00  153
 57  \w    -61.00  24.88   0.38    0.20    --  -40.83  54.00-150.00  226
 58  \w    -47.00 -15.84   0.38    0.27    --  -82.50  42.00 -60.00   82
 59  \w    -85.00 -19.26   0.38    0.27    --  -82.50 122.00  29.00  173
 60  \w    -84.00 -10.66   0.38    0.20    --  -40.83 122.00  29.00  193
 61  \w   -104.00 -25.72   0.38    0.20    --  -40.83 151.00-168.00  206
 62  \w   -104.00 -25.72   0.38    0.20    --  -40.83 151.00-168.00  206
 63  \w   -105.00 -26.34   0.38    0.27    --  -82.50 151.00-168.00  207
 64  \w    -47.00 -15.84   0.38    0.27    --  -82.50  42.00  60.00   82
 65  \w   -109.00 -29.20   0.38    0.20    --  -40.83 -32.00   0.00  210
 66  \w   -108.00 -17.94   0.38    0.20    --  -40.83 -65.00 120.00  237
 67  \w   -109.00 -14.00   0.38    0.20    --  -40.83 -77.00-180.00  250
 68  \w   -107.00 -24.92   0.38    0.20    --  -40.83 -43.00-180.00  216
 69  \w   -150.00 -58.80   0.38    0.27    --  -82.50 -68.00 -30.00  240
 70  \w   -151.00 -56.00   0.38    0.27    --  -82.50 -77.00  21.02  250
 71  \w   -146.00 -79.12   0.38    0.27    --  -82.50-117.00 -90.00  176
 72  \w   -146.00 -75.70   0.38    0.27    --  -82.50-122.00 -51.00  185
 73  \w   -109.00 -55.80   0.38    0.20    --  -40.83-151.00 147.00  140
 74  \w   -149.00 -56.28   0.38    0.27    --  -82.50-151.00 147.00  244
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Bantam'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0815218000
_diffrn_orient_matrix_UB_12      0.0238746000
_diffrn_orient_matrix_UB_13      -0.0662684000
_diffrn_orient_matrix_UB_21      -0.0970180000
_diffrn_orient_matrix_UB_22      0.0412498000
_diffrn_orient_matrix_UB_23      -0.0686650000
_diffrn_orient_matrix_UB_31      0.0124746000
_diffrn_orient_matrix_UB_32      0.1651301000
_diffrn_orient_matrix_UB_33      0.0267065000
_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  0.1215
_diffrn_reflns_av_unetI/netI     0.0900
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31732
_diffrn_reflns_point_group_measured_fraction_full 0.866
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.189
_diffrn_reflns_theta_min         4.338
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.057
_exptl_absorpt_correction_T_max  0.81264
_exptl_absorpt_correction_T_min  0.80568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.136a (Rigaku Oxford Diffraction, 2025)
Spherical absorption correction
using equivalent radius and absorption coefficient.
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    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.400
_refine_diff_density_max         1.401
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Flack x determined using 876 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.2806
_reflns_Friedel_coverage         0.619
_reflns_Friedel_fraction_full    0.714
_reflns_Friedel_fraction_max     0.707
_reflns_number_gt                3875
_reflns_number_total             5360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00423g2.cif
_cod_data_source_block           na-42
_cod_depositor_comments
'Adding full bibliography for 7135607--7135612.cif.'
_cod_database_code               7135608
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'Cu H N O C '
_cell_oxdiff_angle_alpha         89.9842(17)
_cell_oxdiff_angle_beta          90.010(4)
_cell_oxdiff_angle_gamma         90.113(4)
_cell_oxdiff_length_a            18.6273(18)
_cell_oxdiff_length_b            142.684(3)
_cell_oxdiff_length_c            8.96582(18)
_cell_oxdiff_measurement_reflns_used 3657
_cell_oxdiff_volume              23829(2)
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.805
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name NA-42.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C17(H17), C21(H21), C8(H8), C4(H4), C5(H5), C11(H11), C16(H16),
 C33(H33), C3(H3), C30(H30), C23(H23), C26(H26), C29(H29), C15(H15), C18(H18),
 C36(H36), C22(H22), C12(H12), C34(H34)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              97290
_shelx_hkl_checksum              52051
_shelx_fab_checksum              64131
_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 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.766