Chiral single-molecule magnets: a partial Mn(III) supertetrahedron from achiral components
Ross Inglis; Fraser White; Stergios Piligkos; Wolfgang Wernsdorfer; Euan K. Brechin; Giannis S. Papaefstathiou; Chem.Commun. 47 (2011) 3090–; doi:10.1039/c0cc05750a

data_7106101
_publ_section_title
;
 Chiral single-molecule magnets: a partial Mn(III) supertetrahedron from
 achiral components
;
_journal_name_full               Chem.Commun.
_journal_page_first              3090
_journal_paper_doi               10.1039/c0cc05750a
_journal_volume                  47
_journal_year                    2011
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety         'C58 H67 Mn9 N6 O29'
_chemical_formula_sum            'C58 H69 Mn9 N6 O28.5'
_chemical_formula_weight         1800.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_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                   25.729(4)
_cell_length_b                   25.729(4)
_cell_length_c                   25.729(4)
_cell_measurement_reflns_used    2918
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.809
_cell_measurement_theta_min      2.239
_cell_volume                     17032(5)
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Shelxs
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega scans'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26150
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7296
_exptl_crystal_recrystallization_method
'Diffusion of Et2O into Acetone solution'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0736P)^2^+7.0372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                4776
_reflns_number_total             5844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC05750A.TXT
_cod_data_source_block           eb9009
_cod_original_cell_volume        17032(4)
_cod_original_formula_sum        'C58 H69 Mn9 N6 O28.50'
_cod_database_code               7106101