Syntheses, Crystal Structures, and Magnetic Properties of a Family of Heterometallic Octanuclear [Cu6Ln2] (Ln = Dy(III), Tb(III), Ho(III), Er(III), and Gd(III)) Complexes
Wang, Hui-Sheng; Yang, Feng-Jun; Long, Qiao-Qiao; Huang, Zhi-Yong; Chen, Wei; Pan, Zhiquan; New J. Chem. 41 (2017) 5884–5892; doi:10.1039/C7NJ00459A

data_7056220
_publ_section_title
;
 Syntheses, Crystal Structures, and Magnetic Properties of a Family of
 Heterometallic Octanuclear [Cu6Ln2] (Ln = Dy(III), Tb(III), Ho(III),
 Er(III), and Gd(III)) Complexes
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5884
_journal_page_last               5892
_journal_paper_doi               10.1039/C7NJ00459A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C45 H48 Cl6 Cu6 N8 O12 Tb2'
_chemical_formula_weight         1804.69
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-05 deposited with the CCDC.
2017-05-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1980
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_cell_volume                     9682.3(16)
_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'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0958
_diffrn_reflns_av_unetI/netI     0.0979
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_limit_l_min       -50
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.106
_exptl_absorpt_coefficient_mu    4.402
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5156
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            blue
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.08
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_refine_ls_extinction_coef       0.00051(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.1799
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3294
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_reflns_number_gt                981
_reflns_number_total             1861
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        9682.3(17)
_cod_database_code               7056220
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17686