A magnetic site dilution approach to achieve bifunctional fluorescent thermometers and single-ion magnets.
Ma, Shuai; Zhang, Ting; Zhao, Jiong-Peng; Liu, Zhong-Yi; Liu, Fu-Chen; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1307–1312; doi:10.1039/d0dt04058d

data_7706058
_publ_section_title
;
 A magnetic site dilution approach to achieve bifunctional fluorescent
 thermometers and single-ion magnets.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1307
_journal_page_last               1312
_journal_paper_doi               10.1039/d0dt04058d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C36 H24 Dy0.02 N4 Na O4 Y0.98'
_chemical_formula_sum            'C36 H24 Dy0.02 N4 Na O4 Y0.98'
_chemical_formula_weight         689.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-02-19
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-02-19 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.05(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.824(3)
_cell_length_b                   7.4901(15)
_cell_length_c                   14.298(3)
_cell_measurement_reflns_used    833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.9580
_cell_measurement_theta_min      2.1030
_cell_volume                     1480.2(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -75.00 120.00   1.00   10.00    --   30.00  54.00   0.00  195
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0073719000
_diffrn_orient_matrix_UB_12      -0.0085160000
_diffrn_orient_matrix_UB_13      -0.0490597000
_diffrn_orient_matrix_UB_21      0.0496978000
_diffrn_orient_matrix_UB_22      -0.0202570000
_diffrn_orient_matrix_UB_23      -0.0054765000
_diffrn_orient_matrix_UB_31      -0.0104133000
_diffrn_orient_matrix_UB_32      -0.0920325000
_diffrn_orient_matrix_UB_33      0.0054331000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.1968
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4410
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.719
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             701
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.535
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1477
_refine_ls_R_factor_gt           0.0998
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1557
_reflns_number_total             2582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04058d2.cif
_cod_data_source_block           DyYNa
_cod_depositor_comments
'Adding full bibliography for 7706057--7706058.cif.'
_cod_database_code               7706058
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 84.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Dy1, Y00}
3. Uiso/Uaniso restraints and constraints
Uanis(Dy1) = Uanis(Y00)
4. Others
 Fixed Sof: Y00(0.49) Dy1(0.01)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C9(H9), C16(H16), C2(H2), C4(H4), C3(H3), C11(H11), C18(H18),
 C13(H13), C17(H17), C12(H12)
;
_shelx_res_checksum              71039
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.454
_oxdiff_exptl_absorpt_empirical_full_min 0.274