Dinuclear vs. mononuclear copper(ii) complexes with nitrophenylimino-benzylal- vs. -naphthylal-based Schiff base ligands
Enamullah, Mohammed; Haque, Imdadul; Abdullah, Galib; Sourav, Fahad Hossain; Jhumur, Nisat Taslum; Islam, Mohammad Khairul; Haj Hassani Sohi, Takin; Ferber, Peter; Janiak, Christoph; New Journal of Chemistry 49 (2025) 17106–17123; doi:10.1039/D5NJ02584B

data_7063974
_publ_section_title
;
 Dinuclear vs. mononuclear copper(ii) complexes with
 nitrophenylimino-benzylal- vs. -naphthylal-based Schiff base ligands
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17106
_journal_page_last               17123
_journal_paper_doi               10.1039/D5NJ02584B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C18 H14 N2 O3'
_chemical_formula_sum            'C18 H14 N2 O3'
_chemical_formula_weight         306.31
_chemical_name_systematic
;
1-((Z)-(4-methyl-2-nitro-phenylimino)methyl)naphthalen-2-ol
;
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-06-12 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.446(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8594(2)
_cell_length_b                   13.1050(4)
_cell_length_c                   16.0708(5)
_cell_measurement_reflns_used    4335
_cell_measurement_temperature    199.98(10)
_cell_measurement_theta_max      75.9500
_cell_measurement_theta_min      4.3590
_cell_volume                     1415.91(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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (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      199.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_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    -79.00 -48.00   0.50    1.00    --  -49.60 -52.00 152.00   62
  2  \w    -18.00   8.00   0.50    1.00    --   49.60 -52.00 152.00   52
  3  \w     56.00  81.00   0.50    1.00    --   49.60  52.00 -62.00   50
  4  \w    -56.00 -17.00   0.50    4.00    --  -84.25  52.00 -62.00   78
  5  \w   -148.00-123.00   0.50    4.00    --  -84.25 -52.00 152.00   50
  6  \w    136.00 173.00   0.50    4.00    --  105.75  52.00 -62.00   74
  7  \w     96.00 128.00   0.50    4.00    --  105.75  52.00 -62.00   64
  8  \w    -96.00 -43.00   0.50    1.00    --  -49.60   0.00   0.00  106
  9  \w    -12.00  13.00   0.50    1.00    --  -49.60  52.00 -62.00   50
 10  \w    -55.00 -28.00   0.50    1.00    --  -49.60  52.00 -62.00   54
 11  \w    -97.00 -45.00   0.50    1.00    --  -49.60   0.00 -90.00  104
 12  \w    -11.00  19.00   0.50    1.00    --   49.60 -19.00 -90.00   60
 13  \w    -48.00 -23.00   0.50    4.00    --  -84.25  38.00 150.00   50
 14  \w    -48.00 -18.00   0.50    4.00    --  -84.25  38.00  60.00   60
 15  \w   -132.00 -78.00   0.50    4.00    --  -84.25   0.00  30.00  108
 16  \w    -46.00 -16.00   0.50    4.00    --  -84.25  38.00  90.00   60
 17  \w    -69.00 -37.00   0.50    4.00    --  -84.25  57.00-180.00   64
 18  \w    -43.00 -18.00   0.50    4.00    --  -84.25  38.00 120.00   50
 19  \w     35.00  60.00   0.50    4.00    --  105.75 -57.00 120.00   50
 20  \w     34.00  59.00   0.50    4.00    --  105.75 -57.00  90.00   50
 21  \w     58.00 105.00   0.50    4.00    --  105.75   0.00 -90.00   94
 22  \w     34.00  59.00   0.50    4.00    --  105.75 -57.00 150.00   50
 23  \w     57.00 107.00   0.50    4.00    --  105.75   0.00 -30.00  100
 24  \w     34.00  59.00   0.50    4.00    --  105.75 -57.00  60.00   50
 25  \w     53.00  87.00   0.50    4.00    --  105.75 -77.00  60.00   68
 26  \w     34.00  60.00   0.50    4.00    --  105.75 -57.00-120.00   52
 27  \w     51.00  93.00   0.50    4.00    --  105.75 -77.00  90.00   84
 28  \w     34.00  60.00   0.50    4.00    --  105.75 -57.00  30.00   52
 29  \w     58.00 103.00   0.50    4.00    --  105.75   0.00-150.00   90
 30  \w     40.00 103.00   0.50    4.00    --  105.75 -99.00  30.00  126
 31  \w     34.00  61.00   0.50    4.00    --  105.75 -57.00 -60.00   54
 32  \w     61.00  86.00   0.50    4.00    --  105.75   0.00 150.00   50
 33  \w     34.00  61.00   0.50    4.00    --  105.75 -57.00 -30.00   54
;
_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      0.2217672000
_diffrn_orient_matrix_UB_12      -0.0063533000
_diffrn_orient_matrix_UB_13      0.0423757000
_diffrn_orient_matrix_UB_21      -0.0165717000
_diffrn_orient_matrix_UB_22      0.1030247000
_diffrn_orient_matrix_UB_23      0.0442067000
_diffrn_orient_matrix_UB_31      -0.0552233000
_diffrn_orient_matrix_UB_32      -0.0562474000
_diffrn_orient_matrix_UB_33      0.0762784000
_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  0.0411
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.174
_diffrn_reflns_theta_min         4.389
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.768
_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 red'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0563P)^2^+0.2493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1182
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2298
_reflns_number_total             2875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02584b2.cif
_cod_data_source_block           enamullah_l118
_cod_depositor_comments
'Adding full bibliography for 7063972--7063976.cif.'
_cod_database_code               7063974
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C18H14N2O3
_olex2_refinement_description
;
;
_shelx_res_checksum              62726
_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 2.152
_oxdiff_exptl_absorpt_empirical_full_min 0.593