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_4330260
_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 H60 Cu4 Gd2 N7 O31, N2 O4, 2(N O3), 4(H2 O)'
_chemical_formula_sum            'C60 H80 Cu4 Gd2 N10 O44'
_chemical_formula_weight         2214.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                90.00
_cell_angle_beta                 99.168(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.748(3)
_cell_length_b                   17.260(2)
_cell_length_c                   17.711(2)
_cell_measurement_reflns_used    2681
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.82
_cell_measurement_theta_min      2.60
_cell_volume                     8072.2(16)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15237
_diffrn_reflns_theta_full        17.82
_diffrn_reflns_theta_max         17.82
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.760
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.7699
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_description       Block
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.744
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0761P)^2^+101.3449P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1396
_reflns_number_gt                1979
_reflns_number_total             2681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3012876_si_003.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        8071.8(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330260