Making soluble Dy<sub>2</sub> single-molecule magnets red emissive through their functionalization by ruthenium-cyanido luminophores.
Liberka, Michal; Chorazy, Szymon; Chemical communications (Cambridge, England) 60 (2024) 11351–11354; doi:10.1039/d4cc04001e

data_7133716
_publ_section_title
;
 Making soluble Dy<sub>2</sub> single-molecule magnets red emissive
 through their functionalization by ruthenium-cyanido luminophores.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11351
_journal_page_last               11354
_journal_paper_doi               10.1039/d4cc04001e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'C102 H82 Dy2 Fe0.80 N22 O10 Ru1.20, 6(C F3 O3 S), 0.5(C2 O2), C'
_chemical_formula_sum            'C110 H82 Dy2 F18 Fe0.8 N22 O30 Ru1.2 S6'
_chemical_formula_weight         3217.3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2023-03-16T10:37:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-08-06 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                69.179(4)
_cell_angle_beta                 83.711(4)
_cell_angle_gamma                71.745(4)
_cell_formula_units_Z            1
_cell_length_a                   12.4917(17)
_cell_length_b                   14.753(2)
_cell_length_c                   19.084(3)
_cell_measurement_reflns_used    35906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.027
_cell_measurement_theta_min      2.503
_cell_measurement_wavelength     0.71073
_cell_volume                     3121.9(8)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35906
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.503
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.627
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.494
_refine_diff_density_min         -3.326
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         11023
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0739
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+51.7480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0
_reflns_number_gt                9155
_reflns_number_total             11023
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04001e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7133715--7133716.cif.'
_cod_original_cell_volume        3121.8(7)
_cod_original_formula_sum        'C110 H82 Dy2 F18 Fe0.80 N22 O30 Ru1.20 S6'
_cod_database_code               7133716
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              82725
_shelx_hkl_checksum              42928