Wheel-shaped nanoscale 3d-4f {Co^II^16Ln^III^24} clusters (Ln = Dy and Gd)
Ze-Min Zhang; Lu-Yi Pan; Wei-Quan Lin; Ji-Dong Leng; Fu-Sheng Guo; Yan-Cong Chen; Jun-Liang Liu; Ming-Liang Tong; Chem.Commun. 49 (2013) 8081–; doi:10.1039/c3cc45075a

data_7109707
_publ_section_title
;
 Wheel-shaped nanoscale 3d-4f {Co^II^16Ln^III^24} clusters (Ln = Dy and
 Gd)
;
_journal_name_full               Chem.Commun.
_journal_page_first              8081
_journal_paper_doi               10.1039/c3cc45075a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C228 H460 Co16 Gd26 N66 O302'
_chemical_formula_weight         13990.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 123.109(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.3969(9)
_cell_length_b                   35.5750(6)
_cell_length_c                   24.9218(6)
_cell_measurement_reflns_used    13258
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      59.9357
_cell_measurement_theta_min      3.0081
_cell_volume                     21831.3(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20
;
_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_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46551
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    30.749
_exptl_absorpt_correction_T_max  0.0838
_exptl_absorpt_correction_T_min  0.0406
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             13604
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
SQUEEZE removed 10 disordered hydroxyl ions, 54 disordered water molecules
and 20 disordered methanol molecules per formula unit. This value is
calculated based upon elemental analysis data.
;
_refine_diff_density_max         2.286
_refine_diff_density_min         -4.959
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         16298
_refine_ls_number_restraints     1293
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0775
_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^)+(0.1565P)^2^+200.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2199
_refine_ls_wR_factor_ref         0.2384
_reflns_number_gt                11886
_reflns_number_total             16298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45075a.txt
_cod_data_source_block           cogd
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7109707