Selective Self-Assembly of Hexameric Homo- and Heteropolymetallic Lanthanide Wheels: Synthesis, Structure, and Photophysical Studies
Xiao-Yan Chen; Yann Bretonnière; Jacques Pécaut; Daniel Imbert; Jean-Claude Bünzli; Marinella Mazzanti; Inorganic Chemistry 46 (2007) 625–637; doi:10.1021/ic061806o

data_4307271
_publ_section_title
;
Selective Self-Assembly of Hexameric Homo- and Heteropolymetallic
Lanthanide Wheels: Synthesis, Structure, and Photophysical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              625
_journal_page_last               637
_journal_paper_doi               10.1021/ic061806o
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C211 H135 F27 N41 Nd7 O51 S9'
_chemical_formula_weight         5871.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   22.417(3)
_cell_length_b                   22.417(3)
_cell_length_c                   30.021(7)
_cell_measurement_temperature    193(2)
_cell_volume                     13065(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            54409
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.532
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5806
_refine_diff_density_max         2.967
_refine_diff_density_min         -2.626
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.402
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.1246
_refine_ls_shift/su_max          0.093
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+545.0576P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2751
_refine_ls_wR_factor_ref         0.2822
_reflns_number_gt                5486
_reflns_number_total             6398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061806osi20060922_012014_1.cif
_cod_data_source_block           struc_[Nd(NdL2)6](OTf)9.5CH3CN,_6
_cod_database_code               4307271