Inducing Single-Molecule Magnetism in a Family of Loop-of-Loops Aggregates: Heterometallic Mn40Na4 Clusters and the Homometallic Mn44 Analogue
Eleni E. Moushi; Christos Lampropoulos; Wolfgang Wernsdorfer; Vassilios Nastopoulos; George Christou; Anastasios J. Tasiopoulos; Journal of the American Chemical Society 132 (2010) 16146–16155; doi:10.1021/ja106666h

data_4103514
_publ_section_title
;
 Inducing Single-Molecule Magnetism in a Family of Loop-of-Loops
 Aggregates: Heterometallic Mn40Na4 Clusters and the Homometallic Mn44
 Analogue
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16146
_journal_page_last               16155
_journal_paper_doi               10.1021/ja106666h
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety
'C220 H376 Mn40 N4 Na4 O164, 4(C4 H10 O2), 10(H2 O)'
_chemical_formula_sum            'C236 H436 Mn40 N4 Na4 O182'
_chemical_formula_weight         8531.45
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :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                   34.5332(4)
_cell_length_b                   34.5332(4)
_cell_length_c                   100.3812(17)
_cell_measurement_reflns_used    45048
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3724
_cell_measurement_theta_min      3.0257
_cell_volume                     119709(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.1044
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       113
_diffrn_reflns_limit_l_min       -113
_diffrn_reflns_number            233865
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.8701
_exptl_absorpt_correction_T_min  0.7867
_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    0.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             35040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         23303
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2547
_refine_ls_wR_factor_ref         0.3078
_reflns_number_gt                10482
_reflns_number_total             23303
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja106666h_si_004.cif
_cod_data_source_block           em306-Mn40
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_original_formula_sum        'C236 H436 Mn40 N4 Na4 O182 '
_cod_database_code               4103514