Leveraging ligand conjugation to improve luminescence thermometry in Dy-single-molecule magnets.
Shome, Shraoshee; Maurya, Naresh Chandra; Mukherjee, Moubani; Adarsh, K. V.; Konar, Sanjit; Chemical communications (Cambridge, England) 61 (2025) 2337–2340; doi:10.1039/d4cc05874g

data_7134128
_publ_section_title
;
 Leveraging ligand conjugation to improve luminescence thermometry in
 Dy-single-molecule magnets.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2337
_journal_page_last               2340
_journal_paper_doi               10.1039/d4cc05874g
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C92 H54 Dy2 F18 N4 O12'
_chemical_formula_sum            'C92 H54 Dy2 F18 N4 O12'
_chemical_formula_weight         2074.39
_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
_audit_creation_date             2024-12-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-09 deposited with the CCDC.	2025-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                105.694(6)
_cell_angle_beta                 97.862(5)
_cell_angle_gamma                101.469(6)
_cell_formula_units_Z            1
_cell_length_a                   10.133(2)
_cell_length_b                   12.501(3)
_cell_length_c                   17.148(3)
_cell_measurement_reflns_used    6583
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.37
_cell_volume                     2007.2(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       APEX-5
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      140.00
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0580
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22769
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.205
_diffrn_reflns_theta_max         25.205
_diffrn_reflns_theta_min         2.094
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.8128.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.101
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.121
_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     577
_refine_ls_number_reflns         7118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+2.5333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5714
_reflns_number_total             7118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc05874g2.cif
_cod_data_source_block           triclinic_a
_cod_depositor_comments          'Adding full bibliography for 7134128.cif.'
_cod_original_cell_volume        2007.3(7)
_cod_database_code               7134128
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00N(H00N), C00Q(H00Q), C00T(H00T), C00V(H00V), C00Y(H00Y),
 C00Z(H00Z), C011(H011), C015(H015), C017(H017), C019(H019), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01S(H01S)
;
_shelx_res_checksum              90571
_shelx_hkl_checksum              64199
_olex2_submission_special_instructions 'No special instructions were received'