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_7118629
_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 Tb W10, 3(O)'
_chemical_formula_sum            'H70 Na9 O71 Tb W10'
_chemical_formula_weight         3410.89
_chemical_name_systematic        'Sodium terbium tungsten 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
;
'Fri Feb 13 10:28:49 2015'
;
_audit_creation_method
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_cell_angle_alpha                82.857(3)
_cell_angle_beta                 74.521(3)
_cell_angle_gamma                88.927(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7251(4)
_cell_length_b                   13.0624(4)
_cell_length_c                   20.4974(7)
_cell_measurement_reflns_used    11292
_cell_measurement_temperature    130.01(10)
_cell_measurement_theta_max      71.6930
_cell_measurement_theta_min      4.2960
_cell_volume                     3257.65(19)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
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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_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      air
_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 0.974
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
  1 omega   30.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  -30.0000  120.0000 53

  2 omega   38.00   99.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  -45.0000   60.0000 61

  3 omega   60.00  116.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334 -111.0000  -30.0000 56

  4 omega   51.00  114.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334 -111.0000 -150.0000 63

  5 omega   48.00   79.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1031 -125.0000 -180.0000 31

  6 omega   14.00   80.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1031  -99.0000 -120.0000 66

  7 omega   37.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  -30.0000    0.0000 52

  8 omega   51.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  -94.0000   90.0000 58

  9 omega   39.00  103.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  -94.0000    0.0000 64

 10 omega   47.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334    0.0000    0.0000 131

 11 omega  120.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334   45.0000   30.0000 58

 12 omega  147.00  172.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  111.0000  -90.0000 25

 13 omega  103.00  129.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  111.0000  -90.0000 26

 14 omega   79.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334   45.0000   60.0000 48

 15 omega   28.00   83.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  -30.0000  -60.0000 55

 16 omega   29.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  -94.0000   60.0000 43

 17 omega   24.00   83.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1031 -125.0000   60.0000 59

 18 omega   -6.00   69.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1031  -57.0000    0.0000 75

 19 omega   25.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  -45.0000 -120.0000 72

 20 omega   21.00   89.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      108.8334  -94.0000 -120.0000 68

 21 omega   16.00  120.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1031   37.0000 -180.0000 104

 22 omega   -6.00   27.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.1031   19.0000   30.0000 33

 23 omega  -35.00  -10.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1031  -57.0000    0.0000 25

 24 omega  -46.00   66.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       36.1031  -37.0000 -120.0000 112

 25 omega -109.00  -79.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.1031  -99.0000   90.0000 30

 26 omega -117.00  -76.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.1031 -125.0000   60.0000 41

 27 omega -119.00  -77.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -36.1031 -125.0000  -60.0000 42
;
_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      0.0205356000
_diffrn_orient_matrix_UB_12      0.1058701000
_diffrn_orient_matrix_UB_13      0.0204756000
_diffrn_orient_matrix_UB_21      0.0911337000
_diffrn_orient_matrix_UB_22      0.0235002000
_diffrn_orient_matrix_UB_23      -0.0667577000
_diffrn_orient_matrix_UB_31      -0.0840078000
_diffrn_orient_matrix_UB_32      0.0486864000
_diffrn_orient_matrix_UB_33      -0.0360700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_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            22002
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         71.716
_diffrn_reflns_theta_min         3.410
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    38.720
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.039
_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_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.477
_exptl_crystal_description       'flat blades'
_exptl_crystal_F_000             3084
_exptl_crystal_size_max          0.1723
_exptl_crystal_size_mid          0.1367
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         2.555
_refine_diff_density_min         -3.026
_refine_diff_density_rms         0.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         12145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0943P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11308
_reflns_number_total             12145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc07541f2.cif
_cod_data_source_block           mv_2_38Tb_A
_cod_database_code               7118629
_chemical_oxdiff_formula         'Tb W10 O71 H70 Na9'
_cell_oxdiff_angle_alpha         82.857(3)
_cell_oxdiff_angle_beta          74.521(3)
_cell_oxdiff_angle_gamma         88.927(3)
_cell_oxdiff_length_a            12.7251(4)
_cell_oxdiff_length_b            13.0624(4)
_cell_oxdiff_length_c            20.4974(7)
_cell_oxdiff_measurement_reflns_used 11292
_cell_oxdiff_volume              3257.65(19)
_reflns_odcompleteness_completeness 97.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              28752
_shelx_hkl_checksum              30883
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'