An unprecedented decanuclear Gd(III) cluster for magnetic refrigeration.
Liu, Sui-Jun; Zhao, Jiong-Peng; Tao, Jun; Jia, Ji-Min; Han, Song-De; Li, Yue; Chen, Yan-Cong; Bu, Xian-He; Inorganic chemistry 52 (2013) 9163–9165; doi:10.1021/ic400487m

data_4338354
_publ_section_title
;
 An unprecedented decanuclear Gd(III) cluster for magnetic refrigeration.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9163
_journal_page_last               9165
_journal_paper_doi               10.1021/ic400487m
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C110 H82 Gd10 O56 S22'
_chemical_formula_sum            'C110 H82 Gd10 O56 S22'
_chemical_formula_weight         4577.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                70.703(11)
_cell_angle_beta                 87.221(16)
_cell_angle_gamma                75.803(15)
_cell_formula_units_Z            1
_cell_length_a                   14.333(4)
_cell_length_b                   15.442(4)
_cell_length_c                   17.030(5)
_cell_measurement_reflns_used    19760
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      35.00
_cell_measurement_theta_min      1.40
_cell_volume                     3446.7(17)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.222
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            63296
_diffrn_reflns_theta_full        35.06
_diffrn_reflns_theta_max         35.06
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.160
_exptl_absorpt_correction_T_max  0.4251
_exptl_absorpt_correction_T_min  0.3472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2182
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.929
_refine_diff_density_min         -2.326
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         29638
_refine_ls_number_restraints     1023
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                21063
_reflns_number_total             29638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400487m_si_002.cif
_cod_data_source_block           1
_cod_database_code               4338354