Heterometallic 3d-4f single-molecule magnets: ligand and metal ion influences on the magnetic relaxation.
Langley, Stuart K.; Le, Crystal; Ungur, Liviu; Moubaraki, Boujemaa; Abrahams, Brendan F.; Chibotaru, Liviu F.; Murray, Keith S.; Inorganic chemistry 54 (2015) 3631–3642; doi:10.1021/acs.inorgchem.5b00219

data_4343119
_publ_section_title
;
 Heterometallic 3d-4f single-molecule magnets: ligand and metal ion
 influences on the magnetic relaxation.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3631
_journal_page_last               3642
_journal_paper_doi               10.1021/acs.inorgchem.5b00219
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C42 H34 Cr2 Dy2 F36 N2 O18'
_chemical_formula_weight         1967.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   17.6229(9)
_cell_length_b                   18.9489(9)
_cell_length_c                   19.4315(10)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.11
_cell_volume                     6488.8(6)
_computing_cell_refinement       'Bruker Apex2 V2.0'
_computing_data_collection       'Bruker Apex2 V2.0'
_computing_data_reduction        'Bruker Apex2 V2.0'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'APEX X8'
_diffrn_measurement_method       'scans in phi and omega'
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33709
_diffrn_reflns_theta_full        30.68
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.770
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9524
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0327P)^2^+13.5735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                6895
_reflns_number_total             9524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00219_si_007.cif
_cod_data_source_block           c:\x-seed\cr2dy2~2\pbca
_cod_original_cell_volume        6488.9(6)
_cod_original_sg_symbol_H-M      pbca
_cod_database_code               4343119