Antiferromagnetic single-chain magnet slow relaxation in the {Tb(alpha-fur)3}n polymer with non-Kramers ions
E. Bartolome; J. Bartolome; A. Arauzo; J. Luzon; L. Badia; R. Cases; F. Luis; S. Melnic; D. Prodius; S. Shova; C. Turta; Journal of Materials Chemistry C 4 (2016) 5038–5050; doi:10.1039/C6TC00919K

data_7234821
_publ_section_title
;
 Antiferromagnetic single-chain magnet slow relaxation in the
 {Tb(alpha-fur)3}n polymer with non-Kramers ions
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5038
_journal_page_last               5050
_journal_paper_doi               10.1039/C6TC00919K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C15 H15 O12 Tb'
_chemical_formula_sum            'C15 H15 O12 Tb'
_chemical_formula_weight         546.19
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.040(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.1451(8)
_cell_length_b                   16.0302(6)
_cell_length_c                   10.2110(4)
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6340
_cell_measurement_theta_min      1.5580
_cell_volume                     3569.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega   59.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252 -178.0000   90.0000 36

  2 omega  -46.00   79.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252    0.0000  -90.0000 125

  3 omega  -21.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8252   19.0000 -180.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0160709000
_diffrn_orient_matrix_UB_12      -0.0385293000
_diffrn_orient_matrix_UB_13      -0.0059727000
_diffrn_orient_matrix_UB_21      0.0051957000
_diffrn_orient_matrix_UB_22      -0.0040337000
_diffrn_orient_matrix_UB_23      0.0701798000
_diffrn_orient_matrix_UB_31      -0.0277989000
_diffrn_orient_matrix_UB_32      0.0214780000
_diffrn_orient_matrix_UB_33      0.0022044000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6723
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.028
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+13.4544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2597
_reflns_number_total             3144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-5038.cif
_cod_data_source_block           shi_2655_sime
_cod_database_code               7234821