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_7063234
_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
'C88 H66 Fe2 N8 O26 Zn4, 4(C H2 Cl2), 2(C2 H6 O)'
_chemical_formula_sum            'C96 H86 Cl8 Fe2 N8 O28 Zn4'
_chemical_formula_weight         2456.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 113.189(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.175(3)
_cell_length_b                   27.856(7)
_cell_length_c                   16.416(3)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      2.31
_cell_volume                     5118(2)
_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-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'Intrinsic Phasing (Bruker)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.1004
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            61656
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        23.565
_diffrn_reflns_theta_max         23.565
_diffrn_reflns_theta_min         1.462
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.5728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_description       shunk
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7381
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0791
_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^)+(0.0630P)^2^+60.2487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5904
_reflns_number_total             7381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj02030h2.cif
_cod_data_source_block           1_4CH2Cl2_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063234
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.717
_shelx_estimated_absorpt_t_max   0.865
_shelx_res_checksum              98209
_shelx_hkl_checksum              51432