Slow relaxation in a {Tb<sub>2</sub>Ba(α-fur)<sub>8</sub>}<sub>n</sub> polymer with Ln = Tb(iii) non-Kramers ions.
Bartolomé, E; Arauzo, A.; Luzón, J; Melnic, S.; Shova, S.; Prodius, D.; Bartolomé, J; Amann, A.; Nallaiyan, M.; Spagna, S.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5022–5034; doi:10.1039/c8dt05044a

data_7049382
_publ_section_title
;
 Slow relaxation in a {Tb<sub>2</sub>Ba(\a-fur)<sub>8</sub>}<sub>n</sub>
 polymer with Ln = Tb(iii) non-Kramers ions.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5022
_journal_page_last               5034
_journal_paper_doi               10.1039/c8dt05044a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C40 H32 Ba O28 Tb2, 2(H2 O)'
_chemical_formula_sum            'C40 H36 Ba O30 Tb2'
_chemical_formula_weight         1451.87
_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_date             2017-10-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-01-14 deposited with the CCDC.    2019-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.025(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2953(5)
_cell_length_b                   22.4294(7)
_cell_length_c                   10.5545(4)
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      28.7300
_cell_measurement_theta_min      2.3150
_cell_volume                     2402.82(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      7.00  84.00   1.00   15.00    --   17.71  57.00 -90.00   77
  2  \w    -19.00  18.00   1.00   15.00    --  -15.44 -99.00  60.00   37
  3  \w    -17.00  20.00   1.00   15.00    --   17.71 -99.00 120.00   37
  4  \w    -50.00  32.00   1.00   15.00    --   17.71 -57.00 -30.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0196798000
_diffrn_orient_matrix_UB_12      -0.0302300000
_diffrn_orient_matrix_UB_13      -0.0156258000
_diffrn_orient_matrix_UB_21      -0.0669590000
_diffrn_orient_matrix_UB_22      0.0089175000
_diffrn_orient_matrix_UB_23      -0.0303208000
_diffrn_orient_matrix_UB_31      0.0008229000
_diffrn_orient_matrix_UB_32      0.0030132000
_diffrn_orient_matrix_UB_33      -0.0665060000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10344
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.821
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
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    2.007
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.135
_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     331
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+1.2858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0564
_reflns_number_gt                3729
_reflns_number_total             4245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt05044a2.cif
_cod_data_source_block           shi_3136_sime
_cod_depositor_comments          'Adding full bibliography for 7049382.cif.'
_cod_original_cell_volume        2402.81(16)
_cod_database_code               7049382
_chemical_oxdiff_formula         'C20 H20 O8 Tb1 Ba1'
_chemical_oxdiff_usercomment     Tb2_Ba
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C18(H18), C19(H19), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.781