Molecular Nanoscale Magnetic Refrigerants: A Ferrimagnetic {CuII15GdIII7} Cagelike Cluster from the Use of Pyridine-2,6-dimethanol
Despina Dermitzaki; Giulia Lorusso; Catherine P. Raptopoulou; Vassilis Psycharis; Albert Escuer; Marco Evangelisti; Spyros P. Perlepes; Theocharis C. Stamatatos; Inorganic Chemistry 52 (2013) 10235–10237; doi:10.1021/ic4020064

data_4336116
_publ_section_title
;
 Molecular Nanoscale Magnetic Refrigerants: A Ferrimagnetic {CuII15GdIII7}
 Cagelike Cluster from the Use of Pyridine-2,6-dimethanol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10235
_journal_page_last               10237
_journal_paper_doi               10.1021/ic4020064
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C230 H211.5 Cu15 Gd7 N16.5 O83.5'
_chemical_formula_weight         6596.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            6
_cell_length_a                   34.3349(6)
_cell_length_b                   34.3349(6)
_cell_length_c                   37.9490(7)
_cell_measurement_reflns_used    92845
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      72.04
_cell_measurement_theta_min      6.55
_cell_volume                     38743.8(12)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.54718
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            104281
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         6.62
_exptl_absorpt_coefficient_mu    13.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             19548
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         14344
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+397.8020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                12912
_reflns_number_total             14344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4020064_si_002.cif
_cod_data_source_block           pedd1063sav
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C230 H211.50 Cu15 Gd7 N16.50 O83.50'
_cod_database_code               4336116