A mononuclear iron(II) complex constructed using a complementary ligand pair exhibits intrinsic luminescence-spin-crossover coupling.
Chen, Du-Yong; Yi, Cheng; Li, Xin-Feng; Zhou, Ren-He; Zhang, Li-Yan; Cai, Rui; Meng, Yin-Shan; Liu, Tao; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2908–2915; doi:10.1039/d4dt03177f

data_7717751
_publ_section_title
;
 A mononuclear iron(II) complex constructed using a complementary ligand
 pair exhibits intrinsic luminescence-spin-crossover coupling.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2908
_journal_page_last               2915
_journal_paper_doi               10.1039/d4dt03177f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C49 H40 Fe N8 O6, 2(B F4), H2 O'
_chemical_formula_sum            'C49 H42 B2 F8 Fe N8 O7'
_chemical_formula_weight         1084.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-11-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-04 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1800(6)
_cell_length_b                   20.4217(7)
_cell_length_c                   28.1422(10)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.46
_cell_volume                     9298.8(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            62444
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.465
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0764 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.8687.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             4448
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         10647
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+7.3891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8938
_reflns_number_total             10647
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03177f2.cif
_cod_data_source_block           1-fe120k
_cod_depositor_comments
'Adding full bibliography for 7717751--7717754.cif.'
_cod_database_code               7717751
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 C32, C33
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
3.a Free rotating group:
 O7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C11(H11), C12(H12), C8(H8), C23(H23), C45(H45), C38(H38), C17(H17),
 C3(H3), C47(H47), C43(H43), C26(H26), C40(H40), C28(H28), C18(H18), C41(H41),
 C19(H19), C2(H2), C39(H39), C5(H5), C27(H27), C42(H42), C6(H6A), C1(H1),
 C32(H32), C34(H34), C33(H33)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C37(H37A,H37B,H37C), C36(H36A,H36B,
 H36C)
3.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'