A [Mn18Dy] SMM resulting from the targeted replacement of the central MnII in the S = 83/2 [Mn19]-aggregate with DyIII.
Ako, Ayuk M; Mereacre, Valeriu; Clérac, Rodolphe; Wernsdorfer, Wolfgang; Hewitt, Ian J; Anson, Christopher E; Powell, Annie K; Chemical communications (Cambridge, England) 34 (2009) 544–546; doi:10.1039/b814614d

data_7104154
_publ_section_title
;
 A [Mn18Dy] SMM resulting from the targeted replacement of the central
 MnII in the S = 83/2 [Mn19]-aggregate with DyIII.
;
_journal_issue                   5
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              544
_journal_page_last               546
_journal_paper_doi               10.1039/b814614d
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C139 H244 Cl9.5 Dy Mn18 N4.5 O75'
_chemical_formula_weight         4666.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.1038(10)
_cell_length_b                   20.1038(10)
_cell_length_c                   39.313(2)
_cell_measurement_reflns_used    4845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.36
_cell_volume                     13760.1(12)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            12533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7161
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
P. van der Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194
;
_refine_diff_density_max         1.729
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                2593
_reflns_number_total             4965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814614d.txt
_cod_data_source_block           411s
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C139 H244 Cl9.50 Dy Mn18 N4.50 O75'
_cod_database_code               7104154