Magnetic Excitations in Polyoxotungstate-Supported Lanthanoid Single-Molecule Magnets: An Inelastic Neutron Scattering and ab Initio Study.
Vonci, Michele; Giansiracusa, Marcus J.; Van den Heuvel, Willem; Gable, Robert W.; Moubaraki, Boujemaa; Murray, Keith S.; Yu, Dehong; Mole, Richard A.; Soncini, Alessandro; Boskovic, Colette; Inorganic chemistry 56 (2017) 378–394; doi:10.1021/acs.inorgchem.6b02312

data_4345122
_publ_section_title
;
 Magnetic Excitations in Polyoxotungstate-Supported Lanthanoid
 Single-Molecule Magnets: An Inelastic Neutron Scattering and ab Initio
 Study.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              378
_journal_page_last               394
_journal_paper_doi               10.1021/acs.inorgchem.6b02312
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'Na9 O68 Tb W10, 3(O)'
_chemical_formula_sum            'H70 Na9 O71 Tb W10'
_chemical_formula_weight         3410.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2015-12-27
_audit_creation_method
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_cell_measurement_temperature    90.0(1)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
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_diffrn_measurement_details
;
  1 omega  -49.00   41.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407   37.0000    0.0000 90

  2 omega   18.00   45.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  3 omega  -49.00   21.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407   37.0000  120.0000 70

  4 omega  -95.00   -2.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407  125.0000   90.0000 93

  5 omega  -55.00  -30.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407   77.0000 -150.0000 25

  6 omega  -77.00   -7.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407  125.0000 -150.0000 70

  7 omega -116.00  -62.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407  -57.0000 -150.0000 54

  8 omega   25.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       38.3407 -125.0000   60.0000 58

  9 omega   33.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -45.0000   90.0000 63

 10 omega   59.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -94.0000  120.0000 50

 11 omega   67.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249 -111.0000   90.0000 47

 12 omega   46.00  105.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -94.0000   30.0000 59

 13 omega   60.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -94.0000  -60.0000 48

 14 omega   41.00   84.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -30.0000 -150.0000 43

 15 omega   35.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -45.0000  -90.0000 63

 16 omega   38.00  112.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249 -111.0000 -120.0000 74

 17 omega   33.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -45.0000   30.0000 54

 18 omega   30.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -30.0000  -30.0000 46

 19 omega   32.00   76.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249 -111.0000 -150.0000 44

 20 omega   34.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -45.0000 -150.0000 37

 21 omega  103.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249   61.0000    0.0000 75

 22 omega  152.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  111.0000   30.0000 25

 23 omega   37.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      111.4249   15.0000  150.0000 141
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_22      0.0062420000
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_diffrn_orient_matrix_UB_31      0.0603454000
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_diffrn_orient_matrix_UB_33      -0.0394373000
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23202
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         75.178
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_diffrn_source                   'sealed X-ray tube'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
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Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.483
_exptl_crystal_description
;
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_refine_ls_hydrogen_treatment    undef
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_refine_ls_number_reflns         13037
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_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^)+(0.0816P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                11179
_reflns_number_total             13037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02312_si_002.cif
_cod_data_source_block           TbW10a
_cod_original_cell_volume        3252.14(16)
_cod_database_code               4345122
_chemical_oxdiff_formula         'Na9 Tb1 W10 O71'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O31) \\sim Ueq: with sigma of 0.0002 and sigma for terminal atoms of 0.024
;
_shelx_res_checksum              29712
_shelx_hkl_checksum              49944
_shelx_shelxl_version_number     2014/7