[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_4103053
_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            'C135 H155 Mn4 N9 O43 Tb4'
_chemical_formula_weight         3447.12
_chemical_name_common            Tb4Mn4
_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                102.46(4)
_cell_angle_beta                 104.83(4)
_cell_angle_gamma                96.28(4)
_cell_formula_units_Z            2
_cell_length_a                   17.87(5)
_cell_length_b                   19.62(5)
_cell_length_c                   23.80(7)
_cell_measurement_reflns_used    8133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.45
_cell_volume                     7756(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Nonius X8 Apex II CCD Diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            143013
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.5792
_exptl_absorpt_correction_T_min  0.4746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1841
_refine_ls_number_reflns         21725
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                14442
_reflns_number_total             21725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja104848m_si_001.cif
_cod_data_source_block           Tb4Mn4
_cod_original_cell_volume        7754(37)
_cod_database_code               4103053