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_7250510
_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         'C40 H26 Cl2 Cu N2 O4'
_chemical_formula_sum            'C40 H26 Cl2 Cu N2 O4'
_chemical_formula_weight         733.07
_chemical_name_systematic
;
Bis[(E)-2-(((2-benzoyl-4-chlorophenyl)imino)methyl)phenolato-\k^2^N,O]copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.049(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4435(3)
_cell_length_b                   8.5568(2)
_cell_length_c                   19.5887(4)
_cell_measurement_reflns_used    11749
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      78.4170
_cell_measurement_theta_min      3.0780
_cell_volume                     3246.41(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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    -80.00  -2.00   0.50    2.09    --  -51.31 106.00 130.00  156
  2  \w     28.00  53.00   0.50    2.09    --   51.31-106.00  31.00   50
  3  \w   -153.00 -84.00   0.50    8.37    --  -90.00-106.00  31.00  138
  4  \w    -74.00 -49.00   0.50    8.37    --  -90.00 106.00 130.00   50
  5  \w    127.00 153.00   0.50    8.37    --  109.88 106.00 130.00   52
  6  \w     51.00 102.00   0.50    8.37    --  109.88-106.00  31.00  102
  7  \w   -120.00 -73.00   0.50    2.09    --  -51.31-125.00-120.00   94
  8  \w   -116.00 -89.00   0.50    2.09    --  -51.31-125.00   0.00   54
  9  \w    -17.00  18.00   0.50    2.09    --  -51.31  19.00-120.00   70
 10  \w   -110.00 -74.00   0.50    2.09    --  -51.31-125.00  90.00   72
 11  \w    -19.00  16.00   0.50    2.09    --   51.31 -19.00   0.00   70
 12  \w    -65.00 -19.00   0.50    8.37    --  -90.00  57.00 120.00   92
 13  \w    -48.00 -22.00   0.50    8.37    --  -90.00  38.00  90.00   52
 14  \w    -70.00 -31.00   0.50    8.37    --  -90.00  57.00 150.00   78
 15  \w    -48.00 -21.00   0.50    8.37    --  -90.00  38.00   0.00   54
 16  \w    -48.00 -22.00   0.50    8.37    --  -90.00  38.00 -60.00   52
 17  \w   -161.00-133.00   0.50    8.37    --  -90.00 -57.00 120.00   56
 18  \w   -161.00 -90.00   0.50    8.37    --  -90.00 -38.00-150.00  142
 19  \w    -65.00 -18.00   0.50    8.37    --  -90.00  57.00  60.00   94
 20  \w    -47.00 -19.00   0.50    8.37    --  -90.00  38.00 -30.00   56
 21  \w   -113.00 -87.00   0.50    8.37    --  -90.00 -57.00 120.00   52
 22  \w    -48.00 -23.00   0.50    8.37    --  -90.00  38.00-120.00   50
 23  \w     63.00 109.00   0.50    8.37    --  109.88-125.00 150.00   92
 24  \w     85.00 111.00   0.50    8.37    --  109.88-125.00  90.00   52
 25  \w     38.00  67.00   0.50    8.37    --  109.88-125.00  90.00   58
 26  \w     38.00 108.00   0.50    8.37    --  109.88-125.00-180.00  140
 27  \w     45.00 100.00   0.50    8.37    --  109.88 -77.00  30.00  110
 28  \w     65.00 102.00   0.50    8.37    --  109.88   0.00 150.00   74
;
_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      -0.0373766000
_diffrn_orient_matrix_UB_12      0.0271138000
_diffrn_orient_matrix_UB_13      0.0651173000
_diffrn_orient_matrix_UB_21      -0.0124490000
_diffrn_orient_matrix_UB_22      0.1719763000
_diffrn_orient_matrix_UB_23      -0.0208638000
_diffrn_orient_matrix_UB_31      -0.0690946000
_diffrn_orient_matrix_UB_32      -0.0457759000
_diffrn_orient_matrix_UB_33      -0.0395022000
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22281
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.080
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         3.070
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_T_max  0.89298
_exptl_absorpt_correction_T_min  0.89298
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.036
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0473P)^2^+4.7052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5115
_reflns_number_total             5749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01982f2.cif
_cod_data_source_block           cul87
_cod_database_code               7250510
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C40H27ClCuN2O4
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.708
_reflns_odcompleteness_completeness 99.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40)
;
_shelx_res_checksum              61017
_shelx_hkl_checksum              15050
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.760