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_4307273
_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            'C218 H156 Eu6 F27 Lu N42 O55 S9'
_chemical_formula_weight         6132.12
_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                   22.368(4)
_cell_length_b                   22.368(4)
_cell_length_c                   30.072(11)
_cell_measurement_temperature    193(2)
_cell_volume                     13030(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      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32475
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6068
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.168
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.299
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+282.1506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1757
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                5391
_reflns_number_total             6347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061806osi20060922_012014_3.cif
_cod_data_source_block
struc,[Lu(EuL2)6](OTf)9.6CH3CN2H2O.Et2O.MeOH,_10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        13031(6)
_cod_database_code               4307273