Strategy for the Rational Design of Asymmetric Triply Bridged Dinuclear 3d-4f Single-Molecule Magnets.
Enrique Colacio; José Ruiz-Sanchez; Fraser J. White; Euan K. Brechin; Inorganic Chemistry 50 (2011) 7268–7273; doi:10.1021/ic2008599

data_4325815
_publ_contact_author_email       fraser.white@ed.ac.uk
_publ_contact_author_name        'Fraser J. White'
_publ_section_title
;
 Strategy for the Rational Design of Asymmetric Triply Bridged Dinuclear
 3d-4f Single-Molecule Magnets.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7268
_journal_page_last               7273
_journal_paper_doi               10.1021/ic2008599
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'Enrique Colacio'
_chemical_formula_moiety         'C27 H40 Dy N5 Ni O12'
_chemical_formula_sum            'C27 H40 Dy N5 Ni O12'
_chemical_formula_weight         847.85
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                92.3970(12)
_cell_angle_beta                 98.2700(12)
_cell_angle_gamma                91.0070(11)
_cell_formula_units_Z            4
_cell_length_a                   11.39980(16)
_cell_length_b                   14.7243(2)
_cell_length_c                   19.4119(3)
_cell_measurement_reflns_used    34373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4345
_cell_measurement_theta_min      2.2186
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
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_computing_molecular_graphics    Shelxp
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_diffrn_ambient_temperature      100(2)
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;
  1 omega  -39.00   66.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0332   77.0000   60.0000 105

  2 omega   43.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0332   77.0000 -150.0000 25

  3 omega   -3.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0332   77.0000 -150.0000 26

  4 omega  -21.00   91.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1269   77.0000 -180.0000 112

  5 omega  -19.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1269   77.0000  -30.0000 105

  6 omega  -87.00   15.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0332  -38.0000   90.0000 102

  7 omega  -90.00   23.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0332  -77.0000    0.0000 113

  8 omega  -45.00  -11.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.0332   77.0000   90.0000 34

  9 omega   34.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1269  179.0000   90.0000 68

 10 omega   34.00  102.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1269  179.0000  -90.0000 68

 11 omega   14.00   86.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1269 -150.0000  -22.0000 72

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_number            72740
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90455
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CrysAlisPro, Oxford Diffraction Ltd.,
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empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_recrystallization_method 'slow evaporation of MeOH solution'
_exptl_crystal_size_max          0.1700
_exptl_crystal_size_mid          0.1628
_exptl_crystal_size_min          0.1204
_refine_diff_density_max         5.480
_refine_diff_density_min         -2.531
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         16085
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0476
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.7699P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_number_total             16085
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2008599_si_001.cif
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_cod_database_code               4325815