Mononuclear high-spin Fe(iii) complexes: synthesis, crystal structures, magnetic and optical properties
Danilescu, Olga; Bourosh, Paulina; Bulhac, Ion; Kulikova, Olga; Cocu, Maria; Chumakov, Yurii; CrystEngComm 27 (2025) 3006–3017; doi:10.1039/D5CE00125K

data_7250128
_publ_section_title
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 Mononuclear high-spin Fe(iii) complexes: synthesis, crystal structures,
 magnetic and optical properties
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_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3006
_journal_page_last               3017
_journal_paper_doi               10.1039/D5CE00125K
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C21 H28 Cl3 Fe N7 O18.5'
_chemical_formula_weight         836.70
_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-2014/7
_audit_update_record
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2024-11-05 deposited with the CCDC.	2025-03-13 downloaded from the CCDC.
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_cell_angle_alpha                89.179(3)
_cell_angle_beta                 71.646(3)
_cell_angle_gamma                70.421(4)
_cell_formula_units_Z            4
_cell_length_a                   13.4972(5)
_cell_length_b                   16.7467(7)
_cell_length_c                   17.1179(6)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4830
_cell_measurement_theta_min      3.4170
_cell_volume                     3442.0(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-98
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21523
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.979
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         12139
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0902
_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^)+(0.1983P)^2^+2.1528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.3042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7619
_reflns_number_total             12139
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00125k2.cif
_cod_data_source_block           pb_6095
_cod_depositor_comments
'Adding full bibliography for 7250127--7250128.cif.'
_cod_original_cell_volume        3442.0(2)
_cod_original_formula_sum        'C21 H28 Cl3 Fe N7 O18.50'
_cod_database_code               7250128
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.727
_shelx_estimated_absorpt_t_max   0.942
_exptl_absorpt_special_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_res_checksum              87302