Symmetry-Related [LnIII6MnIII12] Clusters toward Single-Molecule Magnets and Cryogenic Magnetic Refrigerants
Jun-Liang Liu; Wei-Quan Lin; Yan-Cong Chen; Ji-Dong Leng; Fu-Sheng Guo; Ming-Liang Tong; Inorganic Chemistry 52 (2013) 457–463; doi:10.1021/ic302349f

data_4331790
_publ_contact_author
;
Professor Ming-Liang Tong
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
PR China
;
_publ_contact_author_email       tongml@mail.sysu.edu.cn
_publ_contact_author_fax         81-20-8411-2245
_publ_contact_author_phone       86-20-8411-0966
_publ_section_title
;
 Symmetry-Related [LnIII6MnIII12] Clusters toward Single-Molecule Magnets
 and Cryogenic Magnetic Refrigerants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              457
_journal_page_last               463
_journal_paper_doi               10.1021/ic302349f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C140 H234 Gd6 Mn12 N8 O100'
_chemical_formula_weight         5232.13
_chemical_name_common            2-Gd
_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                81.9210(10)
_cell_angle_beta                 89.7580(10)
_cell_angle_gamma                66.4700(10)
_cell_formula_units_Z            2
_cell_length_a                   19.5839(11)
_cell_length_b                   20.1363(10)
_cell_length_c                   26.3657(12)
_cell_measurement_temperature    150(2)
_cell_volume                     9422.7(8)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDE IP'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation target'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.1202
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56179
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  0.7566
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       block
_exptl_crystal_F_000             5228
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         3.778
_refine_diff_density_min         -3.516
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2056
_refine_ls_number_reflns         30386
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.1066
_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^)+(0.1807P)^2^+8.9543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2930
_refine_ls_wR_factor_ref         0.3259
_reflns_number_gt                18539
_reflns_number_total             30386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302349f_si_001_4.cif
_cod_data_source_block           2-Gd
_cod_database_code               4331790