Effects of Paramagnetic Ferrocenium Cations on the Magnetic Properties of the Anionic Single-Molecule Magnet [Mn12O12(O2CC6F5)16(H2O)4]-
Takayoshi Kuroda-Sowa; Matthew Lam; Arnold L. Rheingold; Christoph Frommen; William M. Reiff; Motohiro Nakano; Jae Yoo; A. L. Maniero; Louis-Claude Brunel; George Christou; David N. Hendrickson; Inorganic Chemistry 40 (2001) 6469–6480; doi:10.1021/ic010547u

data_4320646
_publ_section_title
;
 Effects of Paramagnetic Ferrocenium Cations on the Magnetic Properties of
 the Anionic Single-Molecule Magnet [Mn12O12(O2CC6F5)16(H2O)4]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6469
_journal_page_last               6480
_journal_paper_doi               10.1021/ic010547u
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C140 H56 Cl4 Co F80 Mn12 O48'
_chemical_formula_weight         4885.86
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.8907(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8332(6)
_cell_length_b                   26.2661(9)
_cell_length_c                   36.0781(11)
_cell_measurement_reflns_used    6138
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     16877.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1535
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64939
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.7163
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Burker, 98'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9580
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.828
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2335
_refine_ls_number_reflns         24832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.828
_refine_ls_R_factor_all          0.2565
_refine_ls_R_factor_gt           0.1569
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3264
_refine_ls_wR_factor_ref         0.3687
_reflns_number_gt                13543
_reflns_number_total             24832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010547u_2.cif
_cod_data_source_block           Co(C5Me5)2[Mn12O12(O2CC6F5)16(H2O)4]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        16877.7(15)
_cod_database_code               4320646