Modulation of Fe-Fe distance and spin in diiron complexes using tetradentate ligands with different flanking donors.
Spielvogel, Kyle D.; Campbell, Emily J.; Chowdhury, Sabyasachi Roy; Benner, Florian; Demir, Selvan; Hatzis, Gillian P.; Petras, Hayley R.; Sembukuttiarachchige, Dunya; Shepherd, James J.; Thomas, Christine M.; Vlaisavljevich, Bess; Daly, Scott R.; Chemical communications (Cambridge, England) 60 (2024) 8399–8402; doi:10.1039/d4cc02522a

data_7133368
_publ_section_title
;
 Modulation of Fe-Fe distance and spin in diiron complexes using
 tetradentate ligands with different flanking donors.
;
_journal_issue                   64
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8399
_journal_page_last               8402
_journal_paper_doi               10.1039/d4cc02522a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C40 H36 Fe2 N4 S4'
_chemical_formula_sum            'C40 H36 Fe2 N4 S4'
_chemical_formula_weight         812.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.443(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7925(18)
_cell_length_b                   12.1411(15)
_cell_length_c                   20.679(3)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.82
_cell_measurement_theta_min      2.350
_cell_volume                     3707.2(8)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius Kappa Apex II'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92359
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.351
_exptl_absorpt_coefficient_mu    1.043
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0265P)^2^+3.8084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5966
_reflns_number_total             7575
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02522a2.cif
_cod_data_source_block           dal1880
_cod_depositor_comments
'Adding full bibliography for 7133367--7133370.cif.'
_cod_database_code               7133368
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16A(H16A), C3(H3), C14(H14), C23(H23), C6(H6), C3A(H3A), C6A(H6A), C26(H26),
 C13A(H13A), C5(H5), C14A(H14A), C15(H15), C15A(H15A), C13(H13), C16(H16),
 C4A(H4A), C4(H4), C5A(H5A), C26A(H26A), C24(H24), C23A(H23A), C25(H25),
 C25A(H25A), C24A(H24A)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C27A(H27A,H27B,H27C), C27(H27D,
 H27E,H27F)
;
_shelx_res_checksum              49927
_shelx_hkl_checksum              31585
_olex2_submission_special_instructions 'No special instructions were received'