Construction of a general library for the rational design of nanomagnets and spin qubits based on mononuclear f-block complexes. The polyoxometalate case.
Baldoví, José J; Clemente-Juan, Juan M; Coronado, Eugenio; Duan, Yan; Gaita-Ariño, Alejandro; Giménez-Saiz, Carlos; Inorganic chemistry 53 (2014) 9976–9980; doi:10.1021/ic501867d

data_4340938
_publ_section_title
;
 Construction of a general library for the rational design of nanomagnets
 and spin qubits based on mononuclear f-block complexes. The
 polyoxometalate case.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9976
_journal_page_last               9980
_journal_paper_doi               10.1021/ic501867d
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'H64 Na9 Nd O68 W10'
_chemical_formula_weight         3342.16
_chemical_name_systematic
;
 ?
;
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector_area_resol_mean 16.0267
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_diffrn_measurement_details
;
  1 omega  -76.00  -43.80   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000 -178.0000 -120.0000 46

  2 omega  -35.00   -2.80   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -57.0000  150.0000 46

  3 omega  -19.00    8.30   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -83.0000 -152.0000 39

  4 omega  -63.00  -33.60   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -38.0000 -150.0000 42

  5 omega   45.00   72.30   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590 -178.0000  150.0000 39

  6 omega  -10.00   63.50   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590  -99.0000  -60.0000 105

  7 omega  -11.00   98.20   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590   19.0000  -60.0000 156

  8 omega    9.00   68.50   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590  -99.0000 -180.0000 85

  9 omega  -42.00   55.30   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590  -77.0000    0.0000 139

 10 omega   -3.00   96.40   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590   77.0000  120.0000 142

 11 omega  -42.00   46.90   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590  -57.0000   90.0000 127

 12 omega  -46.00   52.00   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590  -38.0000 -150.0000 140

 13 omega    6.00   94.90   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590   57.0000 -120.0000 127

 14 omega   35.00  101.50   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590  178.0000  120.0000 95

 15 omega   -3.00   95.70   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590   77.0000   90.0000 141

 16 omega   -3.00   95.70   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590   77.0000  -30.0000 141

 17 omega  -42.00   29.40   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590  -57.0000  -30.0000 102

 18 omega    1.00   99.00   0.7000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       26.7590   38.0000   30.0000 140

;
_diffrn_measurement_device_type
'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0506643000
_diffrn_orient_matrix_UB_12      0.0206711000
_diffrn_orient_matrix_UB_13      0.0013046000
_diffrn_orient_matrix_UB_21      0.0033136000
_diffrn_orient_matrix_UB_22      -0.0216161000
_diffrn_orient_matrix_UB_23      0.0329810000
_diffrn_orient_matrix_UB_31      0.0260312000
_diffrn_orient_matrix_UB_32      0.0457831000
_diffrn_orient_matrix_UB_33      0.0183847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         32.51
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_exptl_absorpt_coefficient_mu    19.304
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_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    3.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3014
_exptl_crystal_size_max          0.4340
_exptl_crystal_size_mid          0.3013
_exptl_crystal_size_min          0.1312
_refine_diff_density_max         6.187
_refine_diff_density_min         -3.241
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         21237
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+41.6254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                17458
_reflns_number_total             21237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501867d_si_002.cif
_cod_data_source_block           compound_11
_cod_depositor_comments          'Adding full bibliography for 4340938.cif.'
_cod_original_cell_volume        3128.77(10)
_cod_database_code               4340938