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_4342706
_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            'C32 H61 Co3 Gd N6 O20'
_chemical_formula_weight         1183.91
_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                 102.803(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6274(9)
_cell_length_b                   14.5047(7)
_cell_length_c                   24.1348(11)
_cell_measurement_reflns_used    8595
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.73
_cell_measurement_theta_min      2.14
_cell_volume                     5334.6(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'scans in phi and omega'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43391
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.212
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         12188
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1045P)^2^+4.8170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.2008
_reflns_number_gt                8761
_reflns_number_total             12188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00219_si_004.cif
_cod_data_source_block           c:\x-seed\co(iii~2\basl999a
_cod_depositor_comments          'Adding full bibliography for 4342706.cif.'
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4342706