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_4331786
_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            'C122 H190 Gd6 Mn12 N8 O88'
_chemical_formula_weight         4779.60
_chemical_name_common            1-Gd
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.6535(17)
_cell_length_b                   37.360(3)
_cell_length_c                   46.159(3)
_cell_measurement_temperature    150(2)
_cell_volume                     39066(5)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            31137
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    2.838
_exptl_absorpt_correction_T_max  0.8482
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             18928
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.273
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.000011(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9330
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                5690
_reflns_number_total             9330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302349f_si_001_2.cif
_cod_data_source_block           1-Gd
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4331786