Hexanuclear {ZnII4FeIII2} and {ZnII4CrIII2} complexes from the use of potentially tetradentate NOO′O′′ Schiff-base ligands
Pantelis, Konstantinos N.; Skiadas, Sotiris G.; Lada, Zoi G.; Clérac, Rodolphe; Sanakis, Yiannis; Dechambenoit, Pierre; Perlepes, Spyros P.; New Journal of Chemistry 48 (2024) 11221–11232; doi:10.1039/D4NJ02030H

data_7063236
_publ_section_title
;
 Hexanuclear {ZnII4FeIII2} and {ZnII4CrIII2} complexes from the use of
 potentially tetradentate NOO&#x2032;O&#x2032;&#x2032; Schiff-base ligands
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11221
_journal_page_last               11232
_journal_paper_doi               10.1039/D4NJ02030H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'C84 H58 Cr2 N8 O26 Zn4, 2(C2 H6 O), 4(C2 H3 N)'
_chemical_formula_sum            'C96 H82 Cr2 N12 O28 Zn4'
_chemical_formula_weight         2217.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                109.169(2)
_cell_angle_beta                 90.594(2)
_cell_angle_gamma                113.395(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3043(5)
_cell_length_b                   14.2093(6)
_cell_length_c                   15.7458(7)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.52
_cell_volume                     2354.85(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'WingX, v.2021.3, (Farrugia)'
_computing_publication_material  'Mercury, 2023.3.1, CCDC'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2014)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II Quasar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1684
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            87772
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.091
_diffrn_reflns_theta_max         25.091
_diffrn_reflns_theta_min         1.828
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.6952
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_description       shunk
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8353
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0338P)^2^+1.4918P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7290
_reflns_number_total             8353
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02030h2.cif
_cod_data_source_block           2_4MeCN_2EtOH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063234--7063236.cif.
;
_cod_database_code               7063236
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              25120
_shelx_hkl_checksum              33191