Ab initio calculations as a quantitative tool in the inelastic neutron scattering study of a single-molecule magnet analogue.
Vonci, Michele; Giansiracusa, Marcus J.; Gable, Robert W.; Van den Heuvel, Willem; Latham, Kay; Moubaraki, Boujemaa; Murray, Keith S.; Yu, Dehong; Mole, Richard A.; Soncini, Alessandro; Boskovic, Colette; Chemical communications (Cambridge, England) 52 (2016) 2091–2094; doi:10.1039/c5cc07541f

data_7118631
_publ_section_title
;
 Ab initio calculations as a quantitative tool in the inelastic neutron
 scattering study of a single-molecule magnet analogue.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2091
_journal_page_last               2094
_journal_paper_doi               10.1039/c5cc07541f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'Na9 O68 W10 Y, 3(O)'
_chemical_formula_sum            'H70 Na9 O71 W10 Y'
_chemical_formula_weight         3340.88
_chemical_name_systematic        'Sodium terbium yttrium oxide hydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-04-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                82.865(3)
_cell_angle_beta                 74.492(4)
_cell_angle_gamma                88.859(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7357(5)
_cell_length_b                   13.0732(4)
_cell_length_c                   20.4565(8)
_cell_measurement_reflns_used    8826
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      73.9060
_cell_measurement_theta_min      3.3680
_cell_volume                     3256.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
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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)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      130.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
  1 omega  -25.00   27.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0592   37.0000   30.0000 52

  2 omega  -23.00   35.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0592   37.0000 -120.0000 58

  3 omega  -45.00   24.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0592   37.0000 -180.0000 69

  4 omega  -75.00  -23.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0592  -37.0000   30.0000 52

  5 omega   54.00   96.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0592 -125.0000 -180.0000 42

  6 omega   93.00  121.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272 -125.0000  -90.0000 28

  7 omega   59.00   98.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272  -45.0000 -120.0000 39

  8 omega   33.00   91.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272  -30.0000  -60.0000 58

  9 omega  111.00  177.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272   45.0000  -30.0000 66

 10 omega  124.00  174.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272  125.0000    0.0000 50

 11 omega   50.00   77.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272  -61.0000   60.0000 27

 12 omega   35.00  121.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272 -125.0000   90.0000 86

 13 omega   53.00  111.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272 -125.0000  150.0000 58

 14 omega   32.00  154.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272  -15.0000  150.0000 122

 15 omega   33.00  107.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272  -61.0000  120.0000 74

 16 omega   29.00   90.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272  -30.0000   60.0000 61

 17 omega   30.00   89.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272  -30.0000    0.0000 59

 18 omega   29.00  120.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      106.6272  -77.0000  -90.0000 91

 19 omega  -92.00   -5.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0592  125.0000 -120.0000 87
;
_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      -0.1027257000
_diffrn_orient_matrix_UB_12      0.0387122000
_diffrn_orient_matrix_UB_13      -0.0210303000
_diffrn_orient_matrix_UB_21      -0.0604949000
_diffrn_orient_matrix_UB_22      0.0038631000
_diffrn_orient_matrix_UB_23      0.0756869000
_diffrn_orient_matrix_UB_31      0.0393673000
_diffrn_orient_matrix_UB_32      0.1122194000
_diffrn_orient_matrix_UB_33      -0.0056360000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23776
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.082
_diffrn_reflns_theta_min         3.407
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    34.502
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.147
_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_colour            'clear light colourless'
_exptl_crystal_density_diffrn    3.407
_exptl_crystal_description       'flat blades'
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.1585
_exptl_crystal_size_mid          0.0193
_exptl_crystal_size_min          0.0127
_refine_diff_density_max         1.438
_refine_diff_density_min         -2.386
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10812
_reflns_number_total             12808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07541f2.cif
_cod_data_source_block           mv2_06Y
_cod_database_code               7118631
_chemical_oxdiff_formula         'Y W10 O71 Na9 H70'
_cell_oxdiff_angle_alpha         82.865(3)
_cell_oxdiff_angle_beta          74.492(4)
_cell_oxdiff_angle_gamma         88.859(3)
_cell_oxdiff_length_a            12.7357(5)
_cell_oxdiff_length_b            13.0732(4)
_cell_oxdiff_length_c            20.4565(8)
_cell_oxdiff_measurement_reflns_used 8826
_cell_oxdiff_volume              3256.2(2)
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'