Synthesis, structure, and characterisation of a ferromagnetically coupled dinuclear complex containing Co(II) ions in high spin configuration and thiodiacetate and phenanthroline as ligands and of a series of isomorphous heterodinuclear complexes containing different Co:Zn ratios
Pérez, Ana Laura; Kemmerer, Axel; Zapata, Alejandro J.; Sartoris, Rosana; Gonzalez, Pablo; Urteaga, Raul; Baggio, Ricardo; Suarez, Sebastian; Ramos, Carlos; Dalosto, Sergio; Rizzi, Alberto C.; Brondino, Carlos D.; Dalton Transactions  (2023) –; doi:10.1039/D3DT02115G

data_7713989
_publ_section_title
;
 Synthesis, structure, and characterisation of a ferromagnetically coupled
 dinuclear complex containing Co(II) ions in high spin configuration and
 thiodiacetate and phenanthroline as ligands and of a series of
 isomorphous heterodinuclear complexes containing different Co:Zn ratios
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02115G
_journal_year                    2023
_chemical_formula_sum            'C36 H30 Co0.51 N4 O12 S3 Zn1.49'
_chemical_formula_weight         934.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-03 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.473(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.4449(4)
_cell_length_b                   14.3870(3)
_cell_length_c                   13.5165(3)
_cell_measurement_reflns_used    4073
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.5374
_cell_measurement_theta_min      4.7573
_cell_volume                     3626.08(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19602
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.116
_diffrn_reflns_theta_min         3.571
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       block
_exptl_crystal_F_000             1906
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.19
_exptl_transmission_factor_min   0.13
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0273P)^2^+2.7546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3700
_reflns_number_total             4389
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02115g2.cif
_cod_data_source_block           TMP
_cod_original_cell_volume        3626.09(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7713989
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              44153