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_7133870
_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 Cl N, H2 O'
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-11 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                66.110(7)
_cell_angle_beta                 65.439(8)
_cell_angle_gamma                82.870(7)
_cell_formula_units_Z            2
_cell_length_a                   10.306(2)
_cell_length_b                   12.235(3)
_cell_length_c                   12.191(3)
_cell_measurement_reflns_used    5152
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.18
_cell_volume                     1276.5(5)
_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      295.00
_diffrn_detector                 'Bruker PHOTON II-70 CMOS detector'
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1223
_diffrn_reflns_av_unetI/netI     0.1146
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19889
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.221
_diffrn_reflns_theta_max         25.221
_diffrn_reflns_theta_min         1.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.2628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.1020 after correction.
The Ratio of minimum to maximum transmission is 0.3527.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0693
_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^)+(0.0823P)^2^+0.7856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2935
_reflns_number_total             4566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05036c2.cif
_cod_data_source_block           2_295k
_cod_depositor_comments
'Adding full bibliography for 7133868--7133871.cif.'
_cod_database_code               7133870
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.971
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 O4, C24
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N1, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: O5(0.75) H5D(0.75) H5E(0.75) O5A(0.25) H5AA(0.25) H5AB(0.25)
4.a Riding coordinates:
 O5(H5D,H5E), O5A(H5AA,H5AB)
4.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C2(H2), C3(H3), C5(H5), C4(H4), C16(H16),
 C23(H23), C20(H20), C11(H11), C8(H8), C22(H22), C21(H21), C9(H9), C10(H10)
4.d Idealised Me refined as rotating group:
 N5(H5A,H5B,H5C)
;
_shelx_res_checksum              68893
_shelx_hkl_checksum              25655
_olex2_submission_special_instructions 'No special instructions were received'