Molecular Magnetic Investigation of a Family of Octanuclear [Cu6Ln2] Nanoclusters.
Xue, Shufang; Guo, Yun-Nan; Zhao, Lang; Zhang, Haixia; Tang, Jinkui; Inorganic chemistry 53 (2014) 8165–; doi:10.1021/ic501226v

data_4340463
_publ_section_title
;
 Molecular Magnetic Investigation of a Family of Octanuclear [Cu6Ln2]
 Nanoclusters.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8165
_journal_paper_doi               10.1021/ic501226v
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C82 H94 Cu6 N16 O46 Tb2'
_chemical_formula_weight         2738.81
_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                107.0910(10)
_cell_angle_beta                 101.4210(10)
_cell_angle_gamma                94.6250(10)
_cell_formula_units_Z            2
_cell_length_a                   13.7210(9)
_cell_length_b                   17.2254(11)
_cell_length_c                   23.0876(14)
_cell_measurement_reflns_used    5897
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.28
_cell_volume                     5056.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      191(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25789
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    2.717
_exptl_absorpt_correction_T_max  0.6405
_exptl_absorpt_correction_T_min  0.5616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            browm
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2740
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1382
_refine_ls_number_reflns         17693
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0662
_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^)+(0.0984P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                10235
_reflns_number_total             17693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501226v_si_002.cif
_cod_data_source_block           Cu6Tb2
_cod_depositor_comments
'Adding full bibliography for 4340462--4340463.cif.'
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4340463