Copper(ii) complexes derived from naphthalene-based halogenated Schiff bases: synthesis, structural analysis, DFT computational studies and in vitro biological activities
Oladipo, Segun D.; Luckay, Robert C.; New Journal of Chemistry 48 (2024) 13276–13288; doi:10.1039/D4NJ01621A

data_7063333
_publ_section_title
;
 Copper(ii) complexes derived from naphthalene-based halogenated Schiff
 bases: synthesis, structural analysis, DFT computational studies and in
 vitro biological activities
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13276
_journal_page_last               13288
_journal_paper_doi               10.1039/D4NJ01621A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C34 H18 Br2 Cl4 Cu N2 O2'
_chemical_formula_sum            'C34 H18 Br2 Cl4 Cu N2 O2'
_chemical_formula_weight         851.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-03-07 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_c                   22.7712(7)
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      2.42
_cell_volume                     3875.0(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics
'X-Seed (Barbour, 2020; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1034
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         1.807
_diffrn_source                   'microfocus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       rod
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.528
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0966P)^2^+1.5948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3899
_reflns_number_total             8878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01621a2.cif
_cod_data_source_block           CuL2_2_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063332--7063333.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063333
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              20189
_shelx_hkl_checksum              13087
_shelx_fab_checksum              25862