[MnIII4LnIII4] Calix[4]arene Clusters as Enhanced Magnetic Coolers and Molecular Magnets
Georgios Karotsis; Stuart Kennedy; Simon J. Teat; Christine M. Beavers; Drew A. Fowler; Juan J. Morales; Marco Evangelisti; Scott J. Dalgarno; Euan K. Brechin; Journal of the American Chemical Society 132 (2010) 12983–12990; doi:10.1021/ja104848m

data_4103054
_publ_section_title
;
 [MnIII4LnIII4] Calix[4]arene Clusters as Enhanced Magnetic Coolers and
 Molecular Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12983
_journal_page_last               12990
_journal_paper_doi               10.1021/ja104848m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C130 H140 Dy4 Mn4 N8 O40'
_chemical_formula_weight         3324.26
_chemical_name_common            GK2748
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.752(2)
_cell_angle_beta                 104.586(2)
_cell_angle_gamma                96.203(2)
_cell_formula_units_Z            2
_cell_length_a                   17.805(2)
_cell_length_b                   19.781(2)
_cell_length_c                   23.563(3)
_cell_measurement_temperature    100(2)
_cell_volume                     7714.7(15)
_computing_cell_refinement       'Bruker SAINTv7.3a'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINTv7.3a'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex II CCD Diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64375
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  0.9447
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.931
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1764
_refine_ls_number_reflns         22184
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                15071
_reflns_number_total             22184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104848m_si_002.cif
_cod_data_source_block           GK2748
_cod_original_cell_volume        7714.9(15)
_cod_database_code               4103054