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_4345125
_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         'Er Na9 O68 W10, 3(O)'
_chemical_formula_sum            'Er H70 Na9 O71 W10'
_chemical_formula_weight         3419.23
_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             2016-01-14
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_cell_length_c                   20.4641(9)
_cell_measurement_reflns_used    7654
_cell_measurement_temperature    90.00(10)
_cell_measurement_theta_max      74.8270
_cell_measurement_theta_min      3.4080
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_computing_cell_refinement
;
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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
  1 omega  -28.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407   57.0000  -30.0000 65

  2 omega  -45.00   26.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407   37.0000   60.0000 71

  3 omega  -47.00   20.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407   57.0000 -150.0000 67

  4 omega  -94.00   -4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407  125.0000 -150.0000 90

  5 omega  -48.00   41.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.3407   37.0000  120.0000 89

  6 omega   50.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       38.3407 -125.0000   60.0000 27

  7 omega   36.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -30.0000  -60.0000 55

  8 omega   60.00  109.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -94.0000  -90.0000 49

  9 omega   49.00  113.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249 -111.0000 -150.0000 64

 10 omega   37.00   94.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -45.0000 -180.0000 57

 11 omega   35.00   95.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -45.0000 -120.0000 60

 12 omega   31.00  133.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -77.0000  -30.0000 102

 13 omega   86.00  115.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249 -111.0000   60.0000 29

 14 omega   71.00  104.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -95.0000  103.0000 33

 15 omega   40.00   98.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -45.0000   60.0000 58

 16 omega   31.00   62.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249 -111.0000   90.0000 31

 17 omega   34.00   61.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249 -111.0000   60.0000 27

 18 omega   30.00   56.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -95.0000  103.0000 26

 19 omega   30.00   84.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  -30.0000  120.0000 54

 20 omega   21.00  172.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249    0.0000  -30.0000 151

 21 omega  142.00  167.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  111.0000    0.0000 25

 22 omega   60.00   85.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      111.4249  178.0000  -90.0000 25

 23 omega   30.00   86.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       38.3407 -125.0000 -180.0000 56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0299788000
_diffrn_orient_matrix_UB_12      0.0008231000
_diffrn_orient_matrix_UB_13      -0.0682261000
_diffrn_orient_matrix_UB_21      -0.1027100000
_diffrn_orient_matrix_UB_22      0.0628214000
_diffrn_orient_matrix_UB_23      0.0274273000
_diffrn_orient_matrix_UB_31      0.0660689000
_diffrn_orient_matrix_UB_32      0.1009887000
_diffrn_orient_matrix_UB_33      -0.0280490000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0746
_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       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22424
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.040
_diffrn_reflns_theta_min         3.412
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    35.817
_exptl_absorpt_correction_T_max  0.797
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
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
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.497
_exptl_crystal_description
;
;
_exptl_crystal_F_000             3090
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_exptl_crystal_size_min          0.0064
_refine_diff_density_max         1.752
_refine_diff_density_min         -2.298
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    undef
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_refine_ls_number_parameters     820
_refine_ls_number_reflns         12978
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0358P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10486
_reflns_number_total             12978
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02312_si_002.cif
_cod_data_source_block           ErW10a
_cod_database_code               4345125
_chemical_oxdiff_formula         'Er1 W10 O71 Na9 H70'
_chemical_oxdiff_usercomment
;
;
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.024
;
_shelx_res_checksum              99254
_shelx_hkl_checksum              82149
_shelx_shelxl_version_number     2014/7