Unique Nanoscale {CuII36LnIII24} (Ln = Dy and Gd) Metallo-rings
Ji-Dong Leng; Jun-Liang Liu; Ming-Liang Tong; Chem.Commun. 48 (2012) 5286–; doi:10.1039/c2cc30521f

data_7107719
_publ_section_title
;
 Unique Nanoscale {CuII36LnIII24} (Ln = Dy and Gd) Metallo-rings
;
_journal_name_full               Chem.Commun.
_journal_page_first              5286
_journal_paper_doi               10.1039/c2cc30521f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C478 H592 Cu36 Gd24 N30 O289'
_chemical_formula_weight         17443.26
_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                68.777(2)
_cell_angle_beta                 74.614(2)
_cell_angle_gamma                87.823(3)
_cell_formula_units_Z            1
_cell_length_a                   20.779(3)
_cell_length_b                   31.700(5)
_cell_length_c                   31.802(5)
_cell_measurement_reflns_used    8452
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      2.17
_cell_volume                     18788(5)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT + & SHELXTL (Bruker, 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      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            133290
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    3.159
_exptl_absorpt_correction_T_max  0.5852
_exptl_absorpt_correction_T_min  0.4610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8562
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         2.133
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3469
_refine_ls_number_reflns         64828
_refine_ls_number_restraints     678
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1760
_reflns_number_gt                32949
_reflns_number_total             64828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30521f.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107719