Slow magnetic relaxation and selective luminescence sensor of Ln-radical chain involving imidazole-substituted nitronyl nitroxide radical
Zhong, Qing; Dong, Huiyang; Liu, Yi; Zhu, Mei; New Journal of Chemistry 46 (2022) 22451–22458; doi:10.1039/D2NJ04865E

data_7062040
_publ_section_title
;
 Slow magnetic relaxation and selective luminescence sensor of Ln-radical
 chain involving imidazole-substituted nitronyl nitroxide radical
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22451
_journal_page_last               22458
_journal_paper_doi               10.1039/D2NJ04865E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C31 H22 F18 N4 O8 Yb'
_chemical_formula_sum            'C31 H22 F18 N4 O8 Yb'
_chemical_formula_weight         1093.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-20 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.26
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.35550(10)
_cell_length_b                   16.92350(10)
_cell_length_c                   16.18900(10)
_cell_measurement_reflns_used    42082
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.5610
_cell_measurement_theta_min      2.6000
_cell_volume                     3843.34(4)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52181
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.855
_diffrn_reflns_theta_min         3.741
_exptl_absorpt_coefficient_mu    5.817
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80030
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.451
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+25.6513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7787
_reflns_number_total             7913
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04865e2.cif
_cod_data_source_block           Yb
_cod_depositor_comments
'Adding full bibliography for 7062038--7062042.cif.'
_cod_original_cell_volume        3843.35(4)
_cod_database_code               7062040
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C6(H6), C7(H7), C1(H1), C2(H2), C5(H5), C29(H29), C19(H19),
 C24(H24)
2.b Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C13(H13a,H13b,H13c), C15(H15a,H15b,H15c), C12(H12a,H12b,
 H12c)
;
_shelx_res_checksum              53515
_olex2_submission_special_instructions 'No special instructions were received'