Square planar vs. pyramidal copper(ii)-complexes with benzylal vs. naphthylal-based Schiff bases
Enamullah, Mohammed; Haque, Imdadul; Resma, Amina Khan; Abdullah, Galib; Uddin, Md. Najem; Haj Hassani Sohi, Takin; Woschko, Dennis; Ferber, Peter; Janiak, Christoph; RSC Advances 15 (2025) 18358–18371; doi:10.1039/D5RA01982F

data_7250511
_publ_section_title
;
 Square planar vs. pyramidal copper(ii)-complexes with benzylal vs.
 naphthylal-based Schiff bases
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              18358
_journal_page_last               18371
_journal_paper_doi               10.1039/D5RA01982F
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C48 H30 Cl2 Cu N2 O4'
_chemical_formula_sum            'C48 H30 Cl2 Cu N2 O4'
_chemical_formula_weight         833.18
_chemical_name_systematic
Bis[(E)-1-(((2-benzoyl-4-chlorophenyl)imino)methyl)naphthalen-2-olato-\k^2^N,O]copper(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2025-02-21
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                110.5390(4)
_cell_angle_beta                 94.0343(4)
_cell_angle_gamma                116.6932(5)
_cell_formula_units_Z            4
_cell_length_a                   15.84505(7)
_cell_length_b                   17.00945(8)
_cell_length_c                   17.84919(7)
_cell_measurement_reflns_used    100918
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      76.8050
_cell_measurement_theta_min      2.7320
_cell_volume                     3872.46(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      200.00
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_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   -103.00 -78.00   0.50    1.00    --  -49.60 -62.00  29.00   50
  2  \w     54.00  79.00   0.50    1.00    --   49.60  62.00 167.00   50
  3  \w    -15.00  63.00   0.50    1.00    --   49.60 -62.00  29.00  156
  4  \w   -137.00-110.00   0.50    3.00    --  -84.25 -62.00  29.00   54
  5  \w    -69.00 -44.00   0.50    3.00    --  -84.25  62.00 167.00   50
  6  \w     34.00  64.00   0.50    3.00    --  105.75 -62.00  29.00   60
  7  \w    146.00 175.00   0.50    3.00    --  105.75  62.00 167.00   58
  8  \w     95.00 122.00   0.50    3.00    --  105.75  62.00 167.00   54
  9  \w    -21.00   6.00   0.50    1.00    --    8.00 103.00  93.65   54
 10  \w    -19.00   8.00   0.50    1.00    --   12.00 102.00   0.49   54
 11  \w    -16.00  23.00   0.50    1.00    --   12.00  97.00 169.53   78
 12  \w    -14.00  11.00   0.50    1.00    --   16.00 101.00-141.01   50
 13  \w    -10.00  15.00   0.50    1.00    --   20.00 101.00 -56.82   50
 14  \w     -4.00  21.00   0.50    1.00    --   24.00  99.00-138.68   50
 15  \w     14.00  39.00   0.50    1.00    --   40.00  92.00 -99.40   50
 16  \w     16.00  41.00   0.50    1.00    --   40.00  86.00-173.42   50
 17  \w     16.00  41.00   0.50    1.00    --   40.00  88.00  69.74   50
 18  \w     14.00  39.00   0.50    1.00    --   40.00  91.00  -1.75   50
 19  \w    -50.00 -25.00   0.50    1.00    --  -44.00 -76.00   9.31   50
 20  \w    -53.00 -28.00   0.50    1.00    --  -48.00 -77.00 169.54   50
 21  \w    -54.00 -28.00   0.50    1.00    --  -48.00 -77.00 -42.74   52
 22  \w    -65.00 -31.00   0.50    1.00    --  -49.60 -77.00-150.00   68
 23  \w   -119.00 -93.00   0.50    1.00    --  -49.60 -77.00 150.00   52
 24  \w    -56.00 -30.00   0.50    1.00    --  -49.60 -77.00   0.00   52
 25  \w    -71.00 -31.00   0.50    1.00    --  -49.60 -77.00 150.00   80
 26  \w    -58.00  -7.00   0.50    1.00    --  -49.60  62.00 167.00  102
 27  \w   -120.00 -42.00   0.50    1.00    --  -49.60 178.00 120.00  156
 28  \w    -70.00 -33.00   0.50    1.00    --  -52.00 -76.00  62.34   74
 29  \w   -125.00 -99.00   0.50    1.00    --  -56.00 -74.00-102.04   52
 30  \w    -74.00 -39.00   0.50    1.00    --  -56.00 -74.00-102.04   70
 31  \w    -66.00 -38.00   0.50    1.00    --  -56.00 -72.00 128.73   56
 32  \w    -63.00 -37.00   0.50    1.00    --  -56.00 -75.00 -86.75   52
 33  \w    -63.00 -37.00   0.50    1.00    --  -56.00 -75.00 -37.68   52
 34  \w    -64.00 -38.00   0.50    1.00    --  -56.00 -72.00  86.63   52
 35  \w    -62.00 -36.00   0.50    1.00    --  -56.00 -77.00 -61.69   52
 36  \w    -67.00 -41.00   0.50    1.00    --  -60.00 -75.00  15.45   52
 37  \w    -68.00 -42.00   0.50    1.00    --  -60.00 -74.00 -11.60   52
 38  \w    -67.00 -42.00   0.50    1.00    --  -60.00 -74.00  40.00   50
 39  \w    -67.00 -42.00   0.50    1.00    --  -60.00 -72.00 115.68   50
 40  \w    -70.00 -45.00   0.50    1.00    --  -64.00 -76.00-114.52   50
 41  \w    -71.00 -45.00   0.50    1.00    --  -64.00 -75.00-100.45   52
 42  \w    -71.00 -45.00   0.50    1.00    --  -64.00 -76.00-162.60   52
 43  \w   -136.00 -92.00   0.50    1.00    --  -64.00 -76.00-114.52   88
 44  \w    -70.00 -44.00   0.50    1.00    --  -64.00 -77.00-137.95   52
 45  \w    -71.00 -45.00   0.50    1.00    --  -64.00 -75.00  33.49   52
 46  \w   -124.00 -98.00   0.50    1.00    --  -64.00 -76.00-162.60   52
 47  \w    -75.00 -49.00   0.50    1.00    --  -68.00 -75.00 174.71   52
 48  \w    -76.00 -50.00   0.50    1.00    --  -68.00 -73.00 109.11   52
 49  \w    -76.00 -50.00   0.50    1.00    --  -68.00 -72.00  69.43   52
 50  \w    -76.00 -50.00   0.50    1.00    --  -68.00 -75.00 -10.63   52
 51  \w    -80.00 -54.00   0.50    1.00    --  -72.00 -73.00  97.12   52
 52  \w    -80.00 -54.00   0.50    1.00    --  -72.00 -74.00  20.02   52
 53  \w   -142.00-114.00   0.50    1.00    --  -72.00 -74.00 -64.45   56
 54  \w    -79.00 -53.00   0.50    1.00    --  -72.00 -75.00  43.85   52
 55  \w    -80.00 -54.00   0.50    1.00    --  -72.00 -74.00 -37.98   52
 56  \w    -86.00 -54.00   0.50    1.00    --  -72.00 -74.00 -64.45   64
 57  \w    -86.00 -60.00   0.50    1.00    --  -76.00 -68.00 132.23   52
 58  \w   -150.00-125.00   0.50    3.00    --  -80.00 -76.00-166.24   50
 59  \w    -93.00 -61.00   0.50    3.00    --  -80.00 -76.00 169.06   64
 60  \w    -98.00 -61.00   0.50    3.00    --  -80.00 -76.00-166.24   74
 61  \w   -144.00-118.00   0.50    3.00    --  -80.00 -76.00 169.06   52
 62  \w   -156.00 -64.00   0.50    3.00    --  -84.00 -77.00-139.14  184
 63  \w    -91.00 -65.00   0.50    3.00    --  -84.25 -76.00  38.49   52
 64  \w   -150.00-106.00   0.50    3.00    --  -84.25 -76.00  38.49   88
 65  \w    -90.00 -65.00   0.50    3.00    --  -84.25 -75.00-104.37   50
 66  \w   -131.00 -98.00   0.50    3.00    --  -84.25 -75.00-104.37   66
 67  \w    -94.00 -66.00   0.50    3.00    --  -84.25 -73.00 -57.14   56
 68  \w   -120.00 -65.00   0.50    3.00    --  -84.25 -75.00-175.36  110
 69  \w   -155.00-129.00   0.50    3.00    --  -84.25 -75.00-175.36   52
 70  \w   -141.00-107.00   0.50    3.00    --  -84.25 -73.00 -57.14   68
 71  \w   -150.00-124.00   0.50    3.00    --  -84.25 -75.00  -0.06   52
 72  \w    -99.00 -67.00   0.50    3.00    --  -84.25 -70.00 -18.68   64
 73  \w   -102.00 -65.00   0.50    3.00    --  -84.25 -76.00 142.17   74
 74  \w    -97.00 -65.00   0.50    3.00    --  -84.25 -77.00  90.00   64
 75  \w   -112.00 -65.00   0.50    3.00    --  -84.25 -75.00  -0.06   94
 76  \w   -152.00-110.00   0.50    3.00    --  -84.25 -77.00  90.00   84
 77  \w   -102.00 -65.00   0.50    3.00    --  -84.25 -75.00 -24.79   74
 78  \w   -154.00-110.00   0.50    3.00    --  -84.25 -75.00 -24.79   88
 79  \w   -103.00 -65.00   0.50    3.00    --  -84.25 -76.00-126.58   76
 80  \w   -149.00-120.00   0.50    3.00    --  -84.25 -76.00-126.58   58
 81  \w    -91.00 -65.00   0.50    3.00    --  -84.25 -77.00-150.00   52
 82  \w   -148.00 -94.00   0.50    3.00    --  -84.25 -77.00-150.00  108
 83  \w   -151.00 -65.00   0.50    3.00    --  -84.25 -77.00 -60.00  172
 84  \w   -110.00 -65.00   0.50    3.00    --  -84.25 -77.00 150.00   90
 85  \w   -139.00 -67.00   0.50    3.00    --  -84.25 -77.00 120.00  144
 86  \w   -100.00 -65.00   0.50    3.00    --  -84.25 -77.00 -30.00   70
 87  \w   -156.00-112.00   0.50    3.00    --  -84.25 -77.00 -30.00   88
 88  \w   -152.00 -65.00   0.50    3.00    --  -84.25 -77.00  60.00  174
 89  \w   -108.00 -66.00   0.50    3.00    --  -84.25 -73.00  14.48   84
 90  \w   -110.00 -65.00   0.50    3.00    --  -84.25 -77.00  30.00   90
 91  \w   -154.00-128.00   0.50    3.00    --  -84.25 -73.00  14.48   52
 92  \w   -156.00-127.00   0.50    3.00    --  -84.25 -77.00  30.00   58
 93  \w   -143.00 -66.00   0.50    3.00    --  -84.25 -74.00 -82.38  154
 94  \w   -122.00 -67.00   0.50    3.00    --  -84.25 -70.00  40.86  110
 95  \w   -151.00-105.00   0.50    3.00    --  -84.25 -75.00-114.20   92
 96  \w   -100.00 -67.00   0.50    3.00    --  -84.25 -74.00 -74.82   66
 97  \w   -145.00-114.00   0.50    3.00    --  -84.25 -74.00 -74.82   62
 98  \w   -148.00-122.00   0.50    3.00    --  -84.25 -77.00 150.00   52
 99  \w    -97.00 -67.00   0.50    3.00    --  -84.25 -72.00  64.93   60
100  \w    -91.00 -66.00   0.50    3.00    --  -84.25 -76.00 163.95   50
101  \w   -156.00 -65.00   0.50    3.00    --  -84.25 -75.00 123.92  182
102  \w    -90.00 -65.00   0.50    3.00    --  -84.25 -77.00 -90.00   50
103  \w   -154.00-111.00   0.50    3.00    --  -84.25 -72.00  64.93   86
104  \w   -143.00-106.00   0.50    3.00    --  -84.25 -77.00 -90.00   74
105  \w   -121.00 -67.00   0.50    3.00    --  -84.25 -75.00 -39.05  108
106  \w   -142.00 -66.00   0.50    3.00    --  -84.25 -74.00  96.78  152
107  \w    -47.00 -13.00   0.50    3.00    --  -84.25  38.00 -30.00   68
108  \w    -95.00 -66.00   0.50    3.00    --  -84.25 -75.00-114.20   58
109  \w     36.00 101.00   0.50    3.00    --  105.75 -99.00 120.00  130
110  \w     38.00 101.00   0.50    3.00    --  105.75 -99.00   0.00  126
111  \w     37.00 105.00   0.50    3.00    --  105.75 -99.00-120.00  136
112  \w     34.00  84.00   0.50    3.00    --  105.75 -77.00 150.00  100
113  \w     42.00 105.00   0.50    3.00    --  105.75-125.00 -60.00  126
114  \w     36.00 106.00   0.50    3.00    --  105.75 -99.00  30.00  140
115  \w     35.00  61.00   0.50    3.00    --  105.75 -57.00-150.00   52
116  \w     82.00 110.00   0.50    3.00    --  105.75-125.00 120.00   56
117  \w     40.00  65.00   0.50    3.00    --  105.75-125.00 120.00   50
118  \w     58.00 112.00   0.50    3.00    --  105.75   0.00-150.00  108
119  \w     37.00 101.00   0.50    3.00    --  105.75 -99.00-150.00  128
120  \w     36.00 106.00   0.50    3.00    --  105.75 -99.00 -60.00  140
121  \w     57.00 105.00   0.50    3.00    --  105.75   0.00  60.00   96
122  \w     34.00  59.00   0.50    3.00    --  105.75 -57.00 -90.00   50
123  \w     40.00 106.00   0.50    3.00    --  105.75 -99.00 150.00  132
124  \w     34.00  61.00   0.50    3.00    --  105.75 -57.00  30.00   54
125  \w     54.00  90.00   0.50    3.00    --  105.75 -99.00  90.00   72
126  \w     41.00  98.00   0.50    3.00    --  105.75 -99.00 -30.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0106779000
_diffrn_orient_matrix_UB_12      -0.0982860000
_diffrn_orient_matrix_UB_13      -0.0109726000
_diffrn_orient_matrix_UB_21      -0.0540201000
_diffrn_orient_matrix_UB_22      -0.0006918000
_diffrn_orient_matrix_UB_23      0.0684415000
_diffrn_orient_matrix_UB_31      -0.0987945000
_diffrn_orient_matrix_UB_32      -0.0541851000
_diffrn_orient_matrix_UB_33      -0.0661188000
_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  0.0368
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            144207
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.192
_diffrn_reflns_theta_min         2.748
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         15597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0523P)^2^+1.1542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14470
_reflns_number_total             15597
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01982f2.cif
_cod_data_source_block           enamullah_cul102r_takin1
_cod_original_cell_volume        3872.45(3)
_cod_database_code               7250511
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C48 H30 Cl2 Cu N2 O4'
_olex2_refinement_description
;
;
_shelx_res_checksum              1552
_shelx_hkl_checksum              48810
_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 2.659
_oxdiff_exptl_absorpt_empirical_full_min 0.670