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_4129667
_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            'C114 H90 N9 O0.4 P6 Ru'
_chemical_formula_weight         1879.24
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.839(3)
_cell_length_b                   20.368(2)
_cell_length_c                   19.348(2)
_cell_measurement_temperature    110(2)
_cell_volume                     9394.5(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39952
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3896.8
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0330P)^2^+4.0573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                6725
_reflns_number_total             9324
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja5b09378_si_009.cif
_cod_data_source_block           ppn3rucn6_xprep
_cod_original_cell_volume        9394.3(18)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C114 H90 N9 O0.40 P6 Ru'
_cod_database_code               4129667