Synergetic spin crossover and fluorescence in a mononuclear iron(III) complex.
Fan, Zi-Xuan; Lian, Kai-Ting; Liao, Pei-Yu; Ruan, Ze-Yu; Ni, Zhao-Ping; Tong, Ming-Liang; Chemical communications (Cambridge, England) 60 (2024) 13227–13230; doi:10.1039/d4cc05036c

data_7133869
_publ_section_title
;
 Synergetic spin crossover and fluorescence in a mononuclear iron(III)
 complex.
;
_journal_issue                   90
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13227
_journal_page_last               13230
_journal_paper_doi               10.1039/d4cc05036c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C24 H16 Fe N4 O4, H2 O, C2 H7 Cl N'
_chemical_formula_sum            'C26 H25 Cl Fe N5 O5'
_chemical_formula_weight         578.81
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-09-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-27 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                66.188(3)
_cell_angle_beta                 65.374(3)
_cell_angle_gamma                83.184(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1942(3)
_cell_length_b                   12.1461(3)
_cell_length_c                   12.1213(4)
_cell_measurement_reflns_used    2474
_cell_measurement_temperature    120
_cell_measurement_theta_max      72.6210
_cell_measurement_theta_min      4.4130
_cell_volume                     1245.99(8)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11351
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.595
_diffrn_reflns_theta_min         4.362
_exptl_absorpt_coefficient_mu    6.257
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0863P)^2^+1.1940P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4714
_reflns_number_total             4886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05036c2.cif
_cod_data_source_block           2_120K
_cod_depositor_comments
'Adding full bibliography for 7133868--7133871.cif.'
_cod_original_cell_volume        1245.99(7)
_cod_database_code               7133869
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.232
_shelx_estimated_absorpt_t_min   0.139
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O4-H5E
 2.5 with sigma of 0.01
 H5D-H5B
 2.1 with sigma of 0.001
3.a Free rotating group:
 O5(H5D,H5E)
3.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C23(H23), C15(H15), C20(H20), C8(H8), C22(H22), C21(H21),
 C5(H5), C16(H16), C2(H2), C11(H11), C3(H3), C10(H10), C9(H9), C4(H4)
3.d Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C)
;
_shelx_res_checksum              42448
_shelx_hkl_checksum              39427
_olex2_submission_special_instructions 'No special instructions were received'