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_7061561
_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_moiety         'C18 H 18 Br2 Cu N2 O5'
_chemical_formula_sum            'C18 H18 Br2 Cu N2 O5'
_chemical_formula_weight         565.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-01-16 deposited with the CCDC.	2022-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7406(8)
_cell_length_b                   28.034(5)
_cell_length_c                   8.0013(8)
_cell_measurement_reflns_used    2007
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.64
_cell_volume                     1960.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.819
_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  0.0797
_diffrn_reflns_av_unetI/netI     0.0885
_diffrn_reflns_Laue_measured_fraction_full 0.877
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7665
_diffrn_reflns_point_group_measured_fraction_full 0.877
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.139
_diffrn_reflns_theta_min         2.647
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_description       Block
_exptl_crystal_F_000             1116
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_transmission_factor_max   0.330
_exptl_transmission_factor_min   0.317
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0331P)^2^+5.2444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1110
_reflns_number_total             2007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj02170f2.cif
_cod_data_source_block           cpd2
_cod_depositor_comments
'Adding full bibliography for 7061561--7061563.cif.'
_cod_database_code               7061561
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              21394