Reactions of cobalt(ii) chloride and cobalt(ii) acetate with hemisalen-type ligands: ligand transformation, oxidation of cobalt and complex formation. Preliminary study on the cytotoxicity of Co(ii) and Co(iii) hemisalen complexes
Siedzielnik, Magdalena; Pawłowska, Monika; Daśko, Mateusz; Kleinschmidt, Hubert; Dołęga, Anna; RSC Advances 13 (2023) 8830–8843; doi:10.1039/D2RA07089H

data_7246463
_publ_section_title
;
 Reactions of cobalt(ii) chloride and cobalt(ii) acetate with
 hemisalen-type ligands: ligand transformation, oxidation of cobalt and
 complex formation. Preliminary study on the cytotoxicity of Co(ii) and
 Co(iii) hemisalen complexes
;
_journal_issue                   13
_journal_name_full               'RSC Advances'
_journal_page_first              8830
_journal_page_last               8843
_journal_paper_doi               10.1039/D2RA07089H
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C48 H46 Co3 N4 O14, 2(C2 H6 O1)'
_chemical_formula_sum            'C52 H58 Co3 N4 O16'
_chemical_formula_weight         1171.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_creation_date             2023-01-23T13:32:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-01-23 deposited with the CCDC.	2023-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.027(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9556(8)
_cell_length_b                   20.9941(12)
_cell_length_c                   11.8225(9)
_cell_measurement_reflns_used    22934
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.39
_cell_volume                     2698.8(3)
_computing_cell_refinement
;
        X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
        X-Area Integrate 1.77.0.0 (STOE, 2019)
        X-Area X-Red32 1.65.0.0 (STOE, 2018)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.88, Darmstadt 2019
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.469
_diffrn_reflns_theta_min         2.582
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.8488
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+3.0039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1612
_reflns_Friedel_coverage         0
_reflns_number_gt                4430
_reflns_number_total             7312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra07089h2.cif
_cod_data_source_block           ms19c_2022
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246463
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              36654
_shelx_hkl_checksum              59747