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_7250512
_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 H28 Cu N2 O4'
_chemical_formula_sum            'C40 H28 Cu N2 O4'
_chemical_formula_weight         664.18
_chemical_name_systematic
;
Bis[(E)-2-(((2-benzoylphenyl)imino)methyl)phenolato-\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   geom
_audit_creation_date             2025-02-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-21 deposited with the CCDC.	2025-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                104.192(2)
_cell_angle_beta                 107.674(2)
_cell_angle_gamma                111.408(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4841(2)
_cell_length_b                   10.2724(3)
_cell_length_c                   10.9070(2)
_cell_measurement_reflns_used    13832
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      77.6890
_cell_measurement_theta_min      4.6310
_cell_volume                     772.33(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.047
_diffrn_reflns_theta_min         4.646
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.90a (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_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             343
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol/dichloromethane'
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0272P)^2^+0.6970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2860
_reflns_number_total             3044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra01982f2.cif
_cod_data_source_block           cul147
_cod_original_cell_volume        772.33(4)
_cod_database_code               7250512
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.820
_shelx_estimated_absorpt_t_min   0.394
_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), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20)
;
_shelx_res_checksum              64640
_shelx_hkl_checksum              73688
_olex2_submission_special_instructions 'No special instructions were received'