Dodecanuclear [CuII6GdIII6] Nanoclusters as Magnetic Refrigerants
Alina S. Dinca; Alberto Ghirri; Augustin M. Madalan; Marco Affronte; Marius Andruh; Inorganic Chemistry 51 (2012) 3935–3937; doi:10.1021/ic3001762

data_4328853
_publ_section_title
;
 Dodecanuclear [CuII6GdIII6] Nanoclusters as Magnetic Refrigerants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3935
_journal_page_last               3937
_journal_paper_doi               10.1021/ic3001762
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C150 H192 Cu6 Gd6 N30 O72'
_chemical_formula_weight         4892.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
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_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   27.497(3)
_cell_length_b                   27.497(3)
_cell_length_c                   21.844(3)
_cell_measurement_reflns_used    16283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.45
_cell_volume                     14303(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'omega scans'
_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  0.2159
_diffrn_reflns_av_sigmaI/netI    0.1506
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20436
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_T_max  1.4392
_exptl_absorpt_correction_T_min  0.4292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       prism
_exptl_crystal_F_000             7308
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.437
_refine_diff_density_min         -2.591
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5813
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0654
_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^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                3881
_reflns_number_total             5813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3001762_si_001.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        14302(3)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4328853