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_7062041
_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 Dy F18 N4 O8'
_chemical_formula_sum            'C31 H22 Dy F18 N4 O8'
_chemical_formula_weight         1083.02
_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
_audit_creation_date             2022-03-03
_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                 102.7020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4366(6)
_cell_length_b                   17.0425(6)
_cell_length_c                   16.3265(6)
_cell_measurement_reflns_used    7517
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.79
_cell_volume                     3918.6(3)
_computing_cell_refinement       Gd2
_computing_data_reduction        Gd2
_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      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       -20
_diffrn_reflns_number            70328
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_min         2.131
_exptl_absorpt_coefficient_mu    2.045
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0110
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0704 after correction.
The Ratio of minimum to maximum transmission is 0.3986.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.076
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0694P)^2^+7.3821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1309
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6390
_reflns_number_total             7988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04865e2.cif
_cod_data_source_block           Dy
_cod_depositor_comments
'Adding full bibliography for 7062038--7062042.cif.'
_cod_database_code               7062041
_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:
 C00M(H00M), C00O(H00O), C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010),
 C014(H014), C019(H019), C01E(H01M), C01L(H01N)
2.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C015(H01D,H01E,H01F), C01C(H01G,H01H,H01I), C01D(H01J,
 H01K,H01L)
;
_shelx_res_checksum              76458
_olex2_submission_special_instructions 'No special instructions were received'