Spin crossover behaviour of asymmetrical iron(iii) Schiff base complexes from ethylenediamine
Tesfaye, Dawit; Gebrezgiabher, Mamo; Braun, Jonas; Sani, Taju; Gismelseed, Abbasher; Hochdörffer, Tim; Schünemann, Volker; Kuchár, Juraj; Černák, Juraj; Anson, Christopher E.; Thomas, Madhu; Powell, Annie K.; New Journal of Chemistry 48 (2024) 17616–17622; doi:10.1039/D4NJ03532A

data_7063449
_publ_section_title
;
 Spin crossover behaviour of asymmetrical iron(iii) Schiff base complexes
 from ethylenediamine
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17616
_journal_page_last               17622
_journal_paper_doi               10.1039/D4NJ03532A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C18 H22 Fe N5 O5'
_chemical_formula_weight         444.25
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
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_cell_length_b                   9.7005(4)
_cell_length_c                   10.5055(5)
_cell_measurement_reflns_used    5430
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.6830
_cell_measurement_theta_min      3.3880
_cell_volume                     960.54(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 38.46 (release 23-01-2017))'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12484
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.986
_diffrn_reflns_theta_min         2.901
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.827
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.586
_exptl_crystal_size_mid          0.344
_exptl_crystal_size_min          0.203
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0487P)^2^+0.2287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3388
_reflns_number_total             4498
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7063447--7063449.cif.'
_cod_database_code               7063449
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              72934
_shelx_hkl_checksum              74992