An organolanthanide(iii) single-molecule magnet with an axial crystal-field: influence of the Raman process over the slow relaxation.
Long, Jérôme; Shestakov, Boris G.; Liu, Dan; Chibotaru, Liviu F.; Guari, Yannick; Cherkasov, Anton V.; Fukin, Georgy K.; Trifonov, Alexander A.; Larionova, Joulia; Chemical communications (Cambridge, England) 53 (2017) 4706–4709; doi:10.1039/c7cc02213a

data_7119902
_publ_section_title
;
 An organolanthanide(iii) single-molecule magnet with an axial
 crystal-field: influence of the Raman process over the slow relaxation.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4706
_journal_page_last               4709
_journal_paper_doi               10.1039/c7cc02213a
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety
'C52 H72 N4 Tb, C12 H30 Li O6, 0.5(C4 H10 O2), 0.5(C6 H14)'
_chemical_formula_sum            'C69 H114 Li N4 O7 Tb'
_chemical_formula_weight         1277.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-22 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.529(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   26.498(5)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.14
_cell_volume                     7115(2)
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_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXT-2014/4
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_av_unetI/netI     0.0617
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -31
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.539
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
_exptl_crystal_F_000             2720
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_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         12571
_refine_ls_number_restraints     537
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0883
_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^)+(0.0560P)^2^+145.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10543
_reflns_number_total             12571
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc02213a2.cif
_cod_data_source_block           tbdadli
_cod_depositor_comments
'Adding full bibliography for 7119900--7119903.cif.'
_cod_database_code               7119902
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.668
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              80809