High Nuclearity Single-Molecule Magnets: a Mixed-Valence Mn26 Cluster Containing the Di-2-pyridylketone Diolate Dianion
Theocharis C. Stamatatos; Vassilios Nastopoulos; Anastasios J. Tasiopoulos; Eleni E. Moushi; Wolfgang Wernsdorfer; George Christou; Spyros P. Perlepes; Inorganic Chemistry 47 (2008) 10081–10089; doi:10.1021/ic801342f

data_4306520
_publ_contact_author_address
;
Department of Chemistry, 
University of Patras, 
GR-265 04 Patras, Greece
;
_publ_contact_author_email       perlepes@patreas.upatras.gr
_publ_contact_author_fax         '0030 2610 997118'
_publ_contact_author_name        'Spyros P. Perlepes'
_publ_contact_author_phone       '0030 2610 997146'
_publ_section_title
;
High Nuclearity Single-Molecule Magnets: a Mixed-Valence Mn26 Cluster
Containing the Di-2-pyridylketone Diolate Dianion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10081
_journal_page_last               10089
_journal_paper_doi               10.1021/ic801342f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C150 H150 Mn26 N24 O58, 3(O)'
_chemical_formula_sum            'C150 H150 Mn26 N24 O61'
_chemical_formula_weight         4693.38
_space_group_IT_number           203
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2uv 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.6879(10)
_cell_length_b                   34.6879(10)
_cell_length_c                   34.6879(10)
_cell_measurement_reflns_used    9136
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4772
_cell_measurement_theta_min      2.9293
_cell_volume                     41738(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)'
_computing_publication_material  'WINGX (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_sigmaI/netI    0.0818
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50449
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.8627
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             18848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                1657
_reflns_number_total             3201
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic801342f_si_004.cif
_cod_data_source_block           Mn26
_cod_original_sg_symbol_H-M      'F d -3'
_cod_database_code               4306520