Theoretical and experimental investigation of anticancer activities of an acyclic and symmetrical compartmental Schiff base ligand and its Co(ii), Cu(ii) and Zn(ii) complexes
Saghatforoush, Lotfali; Moeini, Keyvan; Hosseini-Yazdi, Seyed Abolfazl; Mardani, Zahra; Hajabbas-Farshchi, Alireza; Jameson, Heather T.; Telfer, Shane G.; Woollins, J. Derek; RSC Advances 8 (2018) 35625–; doi:10.1039/C8RA07463A

data_7231675
_publ_section_title
;
 Theoretical and experimental investigation of anticancer activities of an
 acyclic and symmetrical compartmental Schiff base ligand and its Co(ii),
 Cu(ii) and Zn(ii) complexes
;
_journal_issue                   62
_journal_name_full               'RSC Advances'
_journal_page_first              35625
_journal_paper_doi               10.1039/C8RA07463A
_journal_volume                  8
_journal_year                    2018
_chemical_formula_sum            'C31 H26 Br2 Co N2 O5'
_chemical_formula_weight         725.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-10 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.136(7)
_cell_angle_beta                 96.008(7)
_cell_angle_gamma                106.846(7)
_cell_formula_units_Z            2
_cell_length_a                   7.1465(5)
_cell_length_b                   8.5993(6)
_cell_length_c                   24.5966(17)
_cell_measurement_temperature    173(2)
_cell_volume                     1433.02(18)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.949
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19872
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.078
_diffrn_reflns_theta_min         6.524
_exptl_absorpt_coefficient_mu    8.328
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.629
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5360
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0811
_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^)+(0.0963P)^2^+2.5510P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2042
_refine_ls_wR_factor_ref         0.2413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3681
_reflns_number_total             5360
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra07463a4.cif
_cod_data_source_block           LASB1_2
_cod_original_cell_volume        1433.01(18)
_cod_database_code               7231675
_shelx_estimated_absorpt_t_min   0.212
_shelx_estimated_absorpt_t_max   0.635
_shelxl_version_number           2013-2
_shelx_res_checksum              33865
_shelx_hkl_checksum              66867