Copper(ii) salen-based complexes as potential anticancer agents
Mohan, Nithya; Vidhya, C. V.; Suni, V.; Mohamed Ameer, Jimna; Kasoju, Naresh; Mohanan, P. V.; Sreejith, S. S.; Prathapachandra Kurup, M. R.; New Journal of Chemistry 46 (2022) 12540–12550; doi:10.1039/D2NJ02170F

data_7061562
_publ_section_title
;
 Copper(ii) salen-based complexes as potential anticancer agents
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12540
_journal_page_last               12550
_journal_paper_doi               10.1039/D2NJ02170F
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C21 H24 Br2 Cu N2 O5'
_chemical_formula_weight         607.78
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-01-16 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_theta_min      2.559
_cell_volume                     2256.1(3)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -17
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.546
_exptl_absorpt_correction_T_max  0.162
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       Block
_exptl_crystal_F_000             1212
_exptl_crystal_preparation       'Potential anticancer activity'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.500
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5598
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_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+3.0772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1245
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4120
_reflns_number_total             5598
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02170f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7061561--7061563.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061562
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.210
_shelx_estimated_absorpt_t_max   0.264
_shelx_res_checksum              99392