The first 4d/4f single-molecule magnet containing a {Ru(III)2Dy(III)2} core.
Langley, Stuart K.; Wielechowski, Daniel P.; Vieru, Veacheslav; Chilton, Nicholas F.; Moubaraki, Boujemaa; Chibotaru, Liviu F.; Murray, Keith S.; Chemical communications (Cambridge, England) 51 (2015) 2044–2047; doi:10.1039/c4cc08811e

data_7116188
_publ_section_title
;
 The first 4d/4f single-molecule magnet containing a {Ru(III)2Dy(III)2}
 core.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2044
_journal_page_last               2047
_journal_paper_doi               10.1039/c4cc08811e
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C40 H48 Dy2 N4 O20 Ru2'
_chemical_formula_weight         1431.96
_chemical_name_common            '[RuIII2DyIII2(OMe)2(O2CPh)4(mdea)2(NO3)2]'
_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
;
2014-11-04 deposited with the CCDC.
2014-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0960(16)
_cell_length_b                   17.161(3)
_cell_length_c                   17.146(3)
_cell_measurement_reflns_used    44448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      2.37
_cell_volume                     2380.0(8)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'Blu-Ice (McPhillips et al, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'XCIF V6.12 (BrukerAXS, 2001).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.784
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'scans in phi'
_diffrn_radiation_monochromator  'double crystal'
_diffrn_radiation_source         '3BM1 dipole'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71079
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44448
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    3.807
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.998
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'layering of diethylether on to methanol solution'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+6.5369P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                5858
_reflns_number_total             6208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc08811e2.cif
_cod_data_source_block           c:\x-seed\ru2dy2~1\p21n
_cod_depositor_comments          'Adding full bibliography for 7116188.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7116188