Slow relaxation of magnetization for a Tb derivative in a biradical-based lanthanide chain
Deng, Xiaochun; Ma, Shuqi; Zhu, Mei; Zhang, Li; Lv, Yaohong; New Journal of Chemistry 44 (2020) 7858–7864; doi:10.1039/D0NJ00188K

data_7059509
_publ_section_title
;
 Slow relaxation of magnetization for a Tb derivative in a biradical-based
 lanthanide chain
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7858
_journal_page_last               7864
_journal_paper_doi               10.1039/D0NJ00188K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         '0.5(C70 H62 F36 N8 O20 Y2)'
_chemical_formula_sum            'C35 H31 F18 N4 O10 Y'
_chemical_formula_weight         1098.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
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_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-18 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_a                   26.4498(15)
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_cell_length_c                   19.6876(12)
_cell_measurement_reflns_used    3744
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      52.005
_cell_measurement_theta_min      3.699
_cell_volume                     4614.1(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0982
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16361
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.775
_diffrn_reflns_theta_min         1.959
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.3679
_exptl_absorpt_correction_T_min  0.2175
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_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1621 before and 0.1034 after correction. The Ratio of minimum to maximum transmission is 0.5912. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_description       block
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_refine_diff_density_max         0.554
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0703
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.2084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2627
_reflns_number_total             4403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00188k2.cif
_cod_data_source_block           Y
_cod_depositor_comments
;Adding full bibliography for 7059508--7059511.cif.

 Adding full bibliography for 7059508--7059511.cif.
;
_cod_database_code               7059509
_shelx_shelxl_version_number     2014/7
_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:
 C12(H12), C11(H11), C16(H16), C13(H13)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              21251
_olex2_submission_special_instructions 'No special instructions were received'