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_4307272
_publ_section_title
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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            'C221 H150 F27 Gd7 N46 O51 S9'
_chemical_formula_weight         6168.16
_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                   22.9958(7)
_cell_length_b                   22.9958(7)
_cell_length_c                   31.3192(17)
_cell_measurement_temperature    223(2)
_cell_volume                     14342.9(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.698
_diffrn_measured_fraction_theta_max 0.698
_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  0.1083
_diffrn_reflns_av_sigmaI/netI    0.3011
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            13609
_diffrn_reflns_theta_full        28.87
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.750
_exptl_absorpt_correction_T_max  0.7211
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6082
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8929
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.2220
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.235
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2535
_reflns_number_gt                3014
_reflns_number_total             8929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061806osi20060922_012014_2.cif
_cod_data_source_block           struc_[Gd(GdL2)6](OTf)9.10CH3CN,_7
_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 
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_cod_database_code               4307272