Manipulating fluorescence by photo-switched spin-state conversions in an iron(ii)-based SCO-MOF.
Yan, Fei-Fei; Jiang, Wen-Jing; Yao, Nian-Tao; Mao, Pan-Dong; Zhao, Liang; Sun, Hui-Ying; Meng, Yin-Shan; Liu, Tao; Chemical science 14 (2023) 6936–6942; doi:10.1039/d3sc01217d

data_1569221
_publ_section_title
;
 Manipulating fluorescence by photo-switched spin-state conversions in an
 iron(ii)-based SCO-MOF.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              6936
_journal_page_last               6942
_journal_paper_doi               10.1039/d3sc01217d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '0.25(C128 H84 Ag8 Fe4 N28), C4 O2'
_chemical_formula_sum            'C36 H21 Ag2 Fe N7 O2'
_chemical_formula_weight         855.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-09 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.652(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8187(5)
_cell_length_b                   19.2165(11)
_cell_length_c                   20.7495(10)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.34
_cell_volume                     3443.8(3)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      30.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0445
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27235
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.345
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1153 before and 0.0682 after correction. The Ratio of minimum to maximum transmission is 0.8644. The \l/2 correction factor is Not present.'
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1688
_refine_diff_density_max         1.832
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+34.1334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3696
_reflns_number_total             3923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01217d2.cif
_cod_data_source_block           30K-532nm
_cod_depositor_comments
'Adding full bibliography for 1569218--1569223.cif.'
_cod_database_code               1569221
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C4-O1
 2.68 with sigma of 0.01
 C3-O1
 1.5 with sigma of 0.01
 C3-C4
 1.4 with sigma of 0.01
 C2-Ag2 = C2-Ag2A
 2.047 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C3 \\sim O1 \\sim C4: within 3.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(O1) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Ag2) \\sim Ueq, Uanis(Ag2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(Ag2) = Uanis(Ag2A)
4. Others
 Sof(Ag2A)=0.5*(1-FVAR(2))
 Sof(Ag2)=0.5*FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C5(H5), C11(H11), C6(H6), C12(H12), C8(H8), C9(H9),
 C17(H17), C18(H18), C19(H19)
;
_shelx_res_checksum              94296
_shelx_hkl_checksum              90631
_olex2_submission_special_instructions 'No special instructions were received'