Mn21Dy Cluster with a Record Magnetization Reversal Barrier for a Mixed 3d/4f Single-Molecule Magnet
Constantina Papatriantafyllopoulou; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou; Inorganic Chemistry 50 (2011) 421–423; doi:10.1021/ic102378u

data_4324269
_publ_section_title
;
 Mn21Dy Cluster with a Record Magnetization Reversal Barrier for a Mixed
 3d/4f Single-Molecule Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              421
_journal_page_last               423
_journal_paper_doi               10.1021/ic102378u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C104 H200 Dy Mn21 N3 O86'
_chemical_formula_weight         4184.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-12-02 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.494(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.1503(4)
_cell_length_b                   19.7093(4)
_cell_length_c                   26.1294(6)
_cell_measurement_reflns_used    141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     9176.4(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w 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  0.1017
_diffrn_reflns_av_sigmaI/netI    0.2147
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            108067
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.874
_exptl_absorpt_correction_T_max  0.9288
_exptl_absorpt_correction_T_min  0.6181
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       plate
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details          ' '
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.249(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.791
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1898
_refine_ls_number_reflns         39053
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.791
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0223P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                20444
_reflns_number_total             39053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic102378u_si_001.cif
_cod_data_source_block           nin32
_cod_database_code               4324269