Cyanide Single-Molecule Magnets Exhibiting Solvent Dependent Reversible "On" and "Off" Exchange Bias Behavior.
Pinkowicz, Dawid; Southerland, Heather I.; Avendaño, Carolina; Prosvirin, Andrey; Sanders, Codi; Wernsdorfer, Wolfgang; Pedersen, Kasper S.; Dreiser, Jan; Clérac, Rodolphe; Nehrkorn, Joscha; Simeoni, Giovanna G.; Schnegg, Alexander; Holldack, Karsten; Dunbar, Kim R.; Journal of the American Chemical Society 137 (2015) 14406–14422; doi:10.1021/jacs.5b09378

data_4129673
_publ_section_title
;
 Cyanide Single-Molecule Magnets Exhibiting Solvent Dependent Reversible
 &quot;On&quot; and &quot;Off&quot; Exchange Bias Behavior.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14406
_journal_page_last               14422
_journal_paper_doi               10.1021/jacs.5b09378
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C91 H64 Fe Mn2 N11 O13 P2'
_chemical_formula_weight         1747.20
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/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                90.000
_cell_angle_beta                 102.970(11)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   17.237(12)
_cell_length_b                   13.990(9)
_cell_length_c                   37.687(26)
_cell_measurement_temperature    293(2)
_cell_volume                     8856(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.687
_diffrn_measured_fraction_theta_max 0.687
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            6687
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0631
_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^)+(0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1549
_reflns_number_gt                2523
_reflns_number_total             4371
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja5b09378_si_005.cif
_cod_data_source_block           mn2fe_wet_xprep
_cod_original_cell_volume        8856(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4129673