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_7063448
_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            'C19 H26 Fe N5 O6'
_chemical_formula_weight         476.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-23 deposited with the CCDC.	2024-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.694(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5856(5)
_cell_length_b                   25.835(2)
_cell_length_c                   10.6741(7)
_cell_measurement_reflns_used    1740
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.5660
_cell_measurement_theta_min      3.6640
_cell_volume                     2081.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 42.80a 64-bit (release 13-01-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'DIAMOND v4.6.8 (Brandenburg, 2007)'
_computing_publication_material  'WinGX v2023.1 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.850
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5110
_diffrn_reflns_point_group_measured_fraction_full 0.698
_diffrn_reflns_point_group_measured_fraction_max 0.569
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.307
_diffrn_reflns_theta_min         2.811
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
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    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0690P)^2^+1.5721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1189
_reflns_Friedel_coverage         0.335
_reflns_Friedel_fraction_full    0.395
_reflns_Friedel_fraction_max     0.286
_reflns_number_gt                3163
_reflns_number_total             3251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03532a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7063447--7063449.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7063448
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              56710
_shelx_hkl_checksum              69646