A three-dimensional Hofmann-type metal–organic framework with switchable spin crossover and fluorescence properties
Yan, Fei-Fei; Zhou, Ren-He; Li, Xin-Feng; Zhao, Liang; Meng, Yin-Shan; New Journal of Chemistry 49 (2025) 17753–17759; doi:10.1039/D5NJ02941D

data_7064006
_publ_section_title
;
 A three-dimensional Hofmann-type metal--organic framework with switchable
 spin crossover and fluorescence properties
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17753
_journal_page_last               17759
_journal_paper_doi               10.1039/D5NJ02941D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C40 H26 Ag2 Fe N6, 2(C2 O), C3 N O'
_chemical_formula_sum            'C47 H26 Ag2 Fe N7 O3'
_chemical_formula_weight         1008.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2mkl93
_audit_creation_date             2025-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2025-03-10 deposited with the CCDC.	2025-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.834(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2670(10)
_cell_length_b                   10.5295(4)
_cell_length_c                   20.8347(9)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.24
_cell_volume                     4867.5(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0561
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64144
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.141
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.8357.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2004
_refine_diff_density_max         1.765
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9935
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0619
_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^)+(0.1096P)^2^+6.1051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.2072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6188
_reflns_number_total             9935
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj02941d2.cif
_cod_data_source_block           295K
_cod_depositor_comments
'Adding full bibliography for 7064005--7064006.cif.'
_cod_database_code               7064006
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N7-C45
 1.44 with sigma of 0.02
 C47-O3
 1.382 with sigma of 0.02
 N7-C46
 1.4 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), C6(H6), C12(H12), C11(H11), C30(H30), C31(H31), C36(H36),
 C14(H14), C9(H9), C33(H33), C34(H34), C40(H40), C37(H37), C23(H23), C39(H39),
 C25(H25), C8(H8), C29(H29), C19(H19), C22(H22), C26(H26), C27(H27), C21(H21),
 C28(H28), C20(H20)
;
_shelx_res_checksum              94523
_olex2_submission_special_instructions 'No special instructions were received'