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_7059508
_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_sum            'C35 H31 F18 Gd N4 O10'
_chemical_formula_weight         1166.89
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-06-18 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.109(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.521(3)
_cell_length_b                   11.3399(13)
_cell_length_c                   19.699(2)
_cell_measurement_reflns_used    6308
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.303
_cell_measurement_theta_min      5.256
_cell_volume                     4661.5(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1203
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.628
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       needle
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4581
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0658P)^2^+9.8426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3725
_reflns_number_total             4581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00188k2.cif
_cod_data_source_block           Gd
_cod_depositor_comments
;Adding full bibliography for 7059508--7059511.cif.

 Adding full bibliography for 7059508--7059511.cif.
;
_cod_original_cell_volume        4661.7(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059508
_shelx_estimated_absorpt_t_min   0.801
_shelx_estimated_absorpt_t_max   0.913
_shelxl_version_number           2013-4
_shelx_res_checksum              61315