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_7133871
_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, C2 H7 F N, H2 O'
_chemical_formula_sum            'C26 H25 F Fe N5 O5'
_chemical_formula_weight         562.36
_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             2024-09-20
_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                66.229(2)
_cell_angle_beta                 65.108(2)
_cell_angle_gamma                81.559(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3263(5)
_cell_length_b                   11.7230(6)
_cell_length_c                   12.4752(6)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    299.99
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.48
_cell_volume                     1253.20(11)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'APEX4 v2021.4-0'
_computing_data_reduction        'SAINT V8.40B'
_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      299.99
_diffrn_detector                 'Bruker PHOTON II-70 CMOS detector'
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24099
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.946
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8636.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.334
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0415P)^2^+0.5460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4758
_reflns_number_total             5441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05036c2.cif
_cod_data_source_block           1_300K
_cod_depositor_comments
'Adding full bibliography for 7133868--7133871.cif.'
_cod_database_code               7133871
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.810
_olex2_refinement_description
;
1. Others
 Fixed Sof: F1(0.85) O5(0.75) H5D(0.75) H5E(0.75) H26A(0.5) H26B(0.5)
 H26C(0.5) H26D(0.5) O5A(0.25) H5AA(0.25) H5AB(0.25) F1A(0.15)
2.a Riding coordinates:
 O5(H5D,H5E)
2.b Free rotating group:
 O5A(H5AA,H5AB)
2.c Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B), C26(H26C,H26D)
2.d 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)
2.e Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C)
;
_shelx_res_checksum              49116
_shelx_hkl_checksum              40189
_olex2_submission_special_instructions 'No special instructions were received'