Comproportionation Reactions to Manganese(III/IV) Pivalate Clusters: A New Half-Integer Spin Single-Molecule Magnet
Shreya Mukherjee; Khalil A. Abboud; Wolfgang Wernsdorfer; George Christou; Inorganic Chemistry 52 (2013) 873–884; doi:10.1021/ic302021a

data_4333583
_publ_section_title
;
 Comproportionation Reactions to Manganese(III/IV) Pivalate Clusters: A
 New Half-Integer Spin Single-Molecule Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              873
_journal_page_last               884
_journal_paper_doi               10.1021/ic302021a
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C60 H108 Mn8 O33'
_chemical_formula_weight         1796.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-09-16 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.750(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.010(2)
_cell_length_b                   21.876(4)
_cell_length_c                   26.275(4)
_cell_measurement_reflns_used    1125
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     8527(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            87594
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.219
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_correction_T_min  0.7097
_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    1.400
_exptl_crystal_description       plates
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         19582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.5685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                15351
_reflns_number_total             19582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302021a_si_002_2.cif
_cod_data_source_block           sm100
_cod_database_code               4333583