A series of goblet-like heterometallic pentanuclear [LnIIICuII4] clusters featuring ferromagnetic coupling and single-molecule magnet behavior
Qilong Zhu; Shengchang Xiang; Tianlu Sheng; Daqiang Yuan; Chaojun Shen; Chunhong Tan; Shengmin Hu; Xintao Wu; Chem.Commun. 48 (2012) 10736–; doi:10.1039/c2cc35935a

data_7108509
_publ_section_title
;
 A series of goblet-like heterometallic pentanuclear [LnIIICuII4] clusters
 featuring ferromagnetic coupling and single-molecule magnet behavior
;
_journal_name_full               Chem.Commun.
_journal_page_first              10736
_journal_paper_doi               10.1039/c2cc35935a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C18 H50 Cl2 Cu4 N7 O43 Sm'
_chemical_formula_weight         1528.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m 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                   14.5762(4)
_cell_length_b                   20.2376(6)
_cell_length_c                   15.9957(5)
_cell_measurement_reflns_used    12963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4856
_cell_measurement_theta_min      2.1403
_cell_volume                     4718.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35469
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.242
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3052
_exptl_crystal_size_max          0.1900
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.1600
_refine_diff_density_max         2.033
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0593P)^2^+9.7632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                5385
_reflns_number_total             5555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35935a.txt
_cod_data_source_block           a3
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7108509