Bidirectional photomagnetism, exciplex fluorescence and dielectric anomalies in a spin crossover Hofmann-type coordination polymer.
Chen, Yan-Ru; Ying, Ting-Ting; Chen, Yan-Cong; Liao, Pei-Yu; Ni, Zhao-Ping; Tong, Ming-Liang; Chemical science 15 (2024) 9240–9248; doi:10.1039/d4sc00331d

data_1571621
_publ_section_title
;
 Bidirectional photomagnetism, exciplex fluorescence and dielectric
 anomalies in a spin crossover Hofmann-type coordination polymer.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              9240
_journal_page_last               9248
_journal_paper_doi               10.1039/d4sc00331d
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C32 H16 Au4 Fe2 N16 O2, 2(C16 H10)'
_chemical_formula_sum            'C64 H36 Au4 Fe2 N16 O2'
_chemical_formula_weight         1960.65
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-01 deposited with the CCDC.	2024-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.3128(6)
_cell_length_b                   28.0479(10)
_cell_length_c                   28.7796(11)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    260.0
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.43
_cell_volume                     12360.6(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 v2016.1-0'
_computing_data_reduction        'SAINT V8.40B (?, 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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      260.00
_diffrn_detector_type            'CMOS active pixel sensor detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker D8 QUEST'
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            129891
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         1.942
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.975
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.6954.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_description       block
_exptl_crystal_F_000             7328
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.076
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         14140
_refine_ls_number_restraints     1837
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0017P)^2^+110.4941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10539
_reflns_number_total             14140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc00331d2.cif
_cod_data_source_block           1_260k
_cod_depositor_comments
'Adding full bibliography for 1571621--1571630.cif.'
_cod_database_code               1571621
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.518
_shelx_estimated_absorpt_t_min   0.340
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C48A-C42A \\sim C36A-C47A \\sim C43A-C46A \\sim C41A-C44A \\sim C38A-C35A
\\sim C34A-C37A \\sim C57-
 C51 \\sim C46-C43 \\sim C41-C44 \\sim C42-C48 \\sim C36-C47 \\sim C35-C38
\\sim C34-C37 \\sim C56-C52
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C64 \\sim C53 \\sim C52 \\sim C58 \\sim C57 \\sim C62 \\sim C61 \\sim C60 \\sim
C59 \\sim C63 \\sim C56 \\sim C55 \\sim C51 \\sim C54 \\sim C49 \\sim C50:
within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
C47 \\sim C33 \\sim C38 \\sim C34 \\sim C37 \\sim C35 \\sim C36 \\sim C48 \\sim
C39 \\sim C42 \\sim C40 \\sim C43 \\sim C41 \\sim C44 \\sim C46 \\sim C45 \\sim
C44A \\sim C45A \\sim C46A \\sim C43A \\sim C41A \\sim C42A \\sim C47A \\sim
C40A \\sim C36A \\sim C48A \\sim C39A \\sim C37A \\sim C35A \\sim C38A \\sim
C34A \\sim C33A: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
4. Others
 Sof(C33)=Sof(H33)=Sof(C38)=Sof(H38)=Sof(C35)=Sof(C34)=Sof(H34)=Sof(C42)=
 Sof(C36)=Sof(C37)=Sof(C48)=Sof(H48)=Sof(C47)=Sof(H47)=Sof(C43)=Sof(C41)=
 Sof(C46)=Sof(H46)=Sof(C45)=Sof(H45)=Sof(C44)=Sof(H44)=Sof(C40)=Sof(H40)=
 Sof(C39)=Sof(H39)=1-FVAR(1)
 Sof(C45A)=Sof(H45A)=Sof(C44A)=Sof(H44A)=Sof(C41A)=Sof(C46A)=Sof(H46A)=
 Sof(C36A)=Sof(C42A)=Sof(C43A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=
 Sof(C37A)=Sof(C35A)=Sof(C34A)=Sof(H34A)=Sof(C33A)=Sof(H33A)=Sof(C38A)=
 Sof(H38A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C5(H5), C27(H27), C4(H4), C9(H9), C19(H19), C10(H10), C30(H30),
 C1(H1), C29(H29), C12(H12), C20(H20), C11(H11), C2(H2), C22(H22), C23(H23),
 C55(H55), C63(H63), C54(H54), C50(H50), C56(H56), C62(H62), C61(H61), C60(H60),
  C49(H49), C64(H64), C45A(H45A), C44A(H44A), C46A(H46A), C47A(H47A),
 C48A(H48A), C34A(H34A), C33A(H33A), C38A(H38A), C39A(H39A), C40A(H40A),
 C33(H33), C38(H38), C34(H34), C48(H48), C47(H47), C46(H46), C45(H45), C44(H44),
  C40(H40), C39(H39)
5.b Fitted hexagon refined as free rotating group:
 C59(C58,C57,C62,C61,C60), C36A(C42A,C43A,C47A,C48A,C37A), C42(C36,C37,C48,C47,
 C43)
;
_shelx_res_checksum              582
_olex2_submission_special_instructions 'No special instructions were received'