Constructing Spin Crossover-Fluorescence Bifunctional Iron(II) complexes based on Tetraphenyl Ethylene-Decorated AIEgen
Yi, Cheng; Zhang, Shi-Hui; Zhao, Liang; Yao, Nian-Tao; Zhao, Guo-Hui; Meng, Yin-Shan; Liu, Tao; Dalton Transactions  (2023) –; doi:10.1039/D2DT04130H

data_7712501
_publ_section_title
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 Constructing Spin Crossover-Fluorescence Bifunctional Iron(II) complexes
 based on Tetraphenyl Ethylene-Decorated AIEgen
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT04130H
_journal_year                    2023
_chemical_formula_moiety
'C78 H58 Fe N10, 2(Cl O4), 0.737(C H2 Cl2), 2(C H4 O), 1[], 1[CH3OH], 1[], 0.5[]'
_chemical_formula_sum            'C81.74 H71.47 Cl3.47 Fe N10 O11'
_chemical_formula_weight         1548.81
_chemical_properties_physical    Hygroscopic
_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             2023-02-06
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                63.904(5)
_cell_angle_beta                 84.196(6)
_cell_angle_gamma                86.212(7)
_cell_formula_units_Z            2
_cell_length_a                   13.207(3)
_cell_length_b                   17.273(3)
_cell_length_c                   19.209(3)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    273.99
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.36
_cell_volume                     3914.0(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0661
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57443
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.364
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.8929
_exptl_absorpt_correction_T_min  0.5440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       prism
_exptl_crystal_F_000             1610
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         14309
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0620
_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^)+(0.0830P)^2^+3.5751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9940
_reflns_number_total             14309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt04130h2.cif
_cod_data_source_block           275k1_sq
_cod_original_cell_volume        3914.0(12)
_cod_database_code               7712501
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   1.000
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H10a-O1_$1
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Cl3)=Sof(Cl4)=Sof(C79)=Sof(H79a)=Sof(H79b)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C79(H79a,H79b)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45), C47(H47), C49(H49), C51(H51), C52(H52),
 C54(H54), C55(H55), C57(H57), C58(H58), C61(H61), C62(H62), C63(H63), C64(H64),
  C65(H65), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78)
5.c Idealised Me refined as rotating group:
 C80(H80a,H80b,H80c), C81(H81a,H81b,H81c)
5.d Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10a)
;
_shelx_res_checksum              88104
_shelx_hkl_checksum              16147
_shelx_fab_checksum              22667
_platon_squeeze_special_details
;
A solvent mask was calculated and 36 electrons were 
found in a volume of 280\%A^3^ in 4 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 36 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'