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_7250514
_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_absolute_configuration ad
_chemical_formula_moiety         'C24 H16 Cl N O2'
_chemical_formula_sum            'C24 H16 Cl N O2'
_chemical_formula_weight         385.83
_chemical_name_common
;
(E)-1-(((2-benzoyl-5-chlorophenyl)imino)methyl)naphthalen-2-ol
;
_chemical_name_systematic
(E)-(5-chloro-2-(((2-hydroxynaphthalen-1-yl)methylene)amino)phenyl)-(phenyl)methanone
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2025-02-20
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.51660(10)
_cell_length_b                   16.8538(2)
_cell_length_c                   28.8531(4)
_cell_measurement_reflns_used    12016
_cell_measurement_temperature    251(70)
_cell_measurement_theta_max      76.8430
_cell_measurement_theta_min      4.0080
_cell_volume                     3655.21(8)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      251(70)
_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 0.964
_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     45.00  86.00   0.50    2.00    --  105.75 -99.00 -60.00   82
  2  \w     50.00 108.00   0.50    2.00    --  105.75-125.00   0.00  116
  3  \w    -41.00 -13.00   0.50    2.00    --  -84.25  38.00 -90.00   56
  4  \w    -46.00 -21.00   0.50    2.00    --  -84.25  36.00-106.00   50
  5  \w     -5.00  21.00   0.50    0.40    --  -49.60  19.00-180.00   52
  6  \w    -47.00 -21.00   0.50    2.00    --  -84.25  38.00  30.00   52
  7  \w    -90.00 -54.00   0.50    0.40    --  -49.60   0.00 -60.00   72
  8  \w    -81.00 -48.00   0.50    0.40    --  -49.60 -19.00   0.00   66
  9  \w   -150.00-119.00   0.50    2.00    --  -84.25-100.00-108.00   62
 10  \w    -22.00   3.00   0.50    0.40    --   49.60 -19.00 -30.00   50
 11  \w    -22.00  14.00   0.50    0.40    --   49.60 -19.00 -60.00   72
 12  \w     -4.00  21.00   0.50    0.40    --   49.60 -19.00-120.00   50
 13  \w    112.00 173.00   0.50    2.00    --  105.75  36.00-106.00  122
 14  \w    107.00 157.00   0.50    2.00    --  105.75  97.00  95.00  100
 15  \w     34.00  59.00   0.50    2.00    --  105.75 -57.00  90.00   50
 16  \w     34.00  61.00   0.50    2.00    --  105.75 -57.00  60.00   54
 17  \w     34.00  59.00   0.50    2.00    --  105.75 -57.00   0.00   50
 18  \w     34.00  60.00   0.50    2.00    --  105.75 -57.00-120.00   52
 19  \w     35.00  60.00   0.50    2.00    --  105.75 -57.00-150.00   50
;
_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      -0.1447877000
_diffrn_orient_matrix_UB_12      0.0421279000
_diffrn_orient_matrix_UB_13      -0.0287061000
_diffrn_orient_matrix_UB_21      -0.1273531000
_diffrn_orient_matrix_UB_22      -0.0036438000
_diffrn_orient_matrix_UB_23      0.0417662000
_diffrn_orient_matrix_UB_31      0.0694758000
_diffrn_orient_matrix_UB_32      0.0810433000
_diffrn_orient_matrix_UB_33      0.0167907000
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            17398
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.058
_diffrn_reflns_theta_min         3.037
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       needle
_exptl_crystal_F_000             1600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/chloroform'
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 2464 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         6961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0502P)^2^+0.2311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.815
_reflns_number_gt                6539
_reflns_number_total             6961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01982f2.cif
_cod_data_source_block           enamullah_l102
_cod_original_cell_volume        3655.20(8)
_cod_database_code               7250514
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C24H16ClNO2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All H(H) groups
;
_shelx_res_checksum              31675
_shelx_hkl_checksum              70472
_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 1.776
_oxdiff_exptl_absorpt_empirical_full_min 0.656