Single-Molecule Magnets: A Family of MnIII/CeIV Complexes with a [Mn8CeO8]12+ Core
Abhudaya Mishra; Anastasios J. Tasiopoulos; Wolfgang Wernsdorfer; Eleni E. Moushi; Brian Moulton; Michael J. Zaworotko; Khalil A. Abboud; George Christou; Inorganic Chemistry 47 (2008) 4832–4843; doi:10.1021/ic8001064

data_4304978
_publ_section_title
;
Single-Molecule Magnets: A Family of MnIII/CeIV Complexes with a
[Mn8CeO8]12+ Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4832
_journal_page_last               4843
_journal_paper_doi               10.1021/ic8001064
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C32 H64 Ce Mn8 N4 O40'
_chemical_formula_weight         1724.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   24.6153(6)
_cell_length_b                   24.6153(6)
_cell_length_c                   10.12744(18)
_cell_measurement_reflns_used    12766
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.4190
_cell_measurement_theta_min      3.0800
_cell_volume                     6136.3(2)
_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_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction 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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25120
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    3.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95557
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
Analytical numeric absorption correction using a multifaceted crystal
  model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            reddish-brown
_exptl_crystal_density_diffrn    2.096
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.711
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                5517
_reflns_number_total             7040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8001064-file004_2.cif
_cod_data_source_block           uf
_cod_original_cell_volume        6136.3(3)
_cod_database_code               4304978