Nitrate-Bridged "Pseudo-Double-Propeller"-Type Lanthanide(III)-Copper(II) Heterometallic Clusters: Syntheses, Structures, and Magnetic Properties
Abhijeet K. Chaudhari; Biplab Joarder; Eric Rivière; Guillaume Rogez; Sujit K. Ghosh; Inorganic Chemistry 51 (2012) 9159–9161; doi:10.1021/ic3012876

data_4330259
_publ_section_title
;
 Nitrate-Bridged "Pseudo-Double-Propeller"-Type Lanthanide(III)-Copper(II)
 Heterometallic Clusters: Syntheses, Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9159
_journal_page_last               9161
_journal_paper_doi               10.1021/ic3012876
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C60 H80 Cu4 Dy2 N11 O45'
_chemical_formula_sum            'C60 H80 Cu4 Dy2 N11 O45'
_chemical_formula_weight         2254.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.000(5)
_cell_angle_beta                 99.054(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   27.030(5)
_cell_length_b                   17.193(5)
_cell_length_c                   17.594(5)
_cell_measurement_temperature    200(2)
_cell_volume                     8075(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13405
_diffrn_reflns_theta_full        19.50
_diffrn_reflns_theta_max         19.50
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.969
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_correction_T_min  0.7556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       Block
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.051
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0627
_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^)+(0.1188P)^2^+24.8262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                2284
_reflns_number_total             3477
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic3012876_si_002.cif
_cod_data_source_block           compound1
_cod_database_code               4330259