Enneanuclear [Ni6Ln3] Cages: [Ln(III)3] Triangles Capping [Ni(II)6] Trigonal Prisms Including a [Ni6Dy3] Single-Molecule Magnet.
Canaj, Angelos B.; Tzimopoulos, Demetrios I.; Siczek, Milosz; Lis, Tadeusz; Inglis, Ross; Milios, Constantinos J.; Inorganic chemistry 54 (2015) 7089–7095; doi:10.1021/acs.inorgchem.5b01149

data_4346275
_publ_section_title
;
 Enneanuclear [Ni6Ln3] Cages: [Ln(III)3] Triangles Capping [Ni(II)6]
 Trigonal Prisms Including a [Ni6Dy3] Single-Molecule Magnet.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7089
_journal_page_last               7095
_journal_paper_doi               10.1021/acs.inorgchem.5b01149
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C109.5 H136.25 Gd3 N14.75 Ni6 O36.5'
_chemical_formula_weight         3067.09
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.15(4)
_cell_angle_beta                 93.28(5)
_cell_angle_gamma                94.54(5)
_cell_formula_units_Z            2
_cell_length_a                   15.024(6)
_cell_length_b                   15.231(6)
_cell_length_c                   26.365(8)
_cell_measurement_temperature    80(2)
_cell_volume                     5986(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.884
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.1677
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            49702
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    2.644
_exptl_absorpt_correction_T_max  0.7597
_exptl_absorpt_correction_T_min  0.4177
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3097
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.101
_refine_diff_density_min         -3.239
_refine_diff_density_rms         0.388
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.295
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1558
_refine_ls_number_reflns         32261
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      2.335
_refine_ls_R_factor_all          0.2315
_refine_ls_R_factor_gt           0.1735
_refine_ls_shift/su_max          3.347
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+16.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3799
_refine_ls_wR_factor_ref         0.3938
_reflns_number_gt                20052
_reflns_number_total             32261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01149_si_003.cif
_cod_data_source_block           at2519a
_cod_original_formula_sum        'C109.50 H136.25 Gd3 N14.75 Ni6 O36.50'
_cod_database_code               4346275