Toward Mimicking Viral Geometry with Metal-Organic Systems
Jerry L. Atwood; Leonard J. Barbour; Scott J. Dalgarno; Michaele J. Hardie; Colin L. Raston; Helen R. Webb; Journal of the American Chemical Society 126 (2004) 13170–13171; doi:10.1021/ja048058r

data_4113066
_publ_section_title
;
 Toward Mimicking Viral Geometry with Metal-Organic Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13170
_journal_page_last               13171
_journal_paper_doi               10.1021/ja048058r
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C66 H100 O40 Pr3.75 S6'
_chemical_formula_weight         2254.23
_chemical_name_common            Cuboctahedron
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_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                90.00
_cell_formula_units_Z            18
_cell_length_a                   30.052(4)
_cell_length_b                   30.052(4)
_cell_length_c                   42.551(9)
_cell_measurement_temperature    100(2)
_cell_volume                     38429(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART Apex CCD diffractometer'
_diffrn_measurement_method       '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  0.1718
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            121530
_diffrn_reflns_theta_full        18.18
_diffrn_reflns_theta_max         18.18
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  0.6519
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_description       prism
_exptl_crystal_F_000             20399
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.699
_refine_diff_density_min         -2.516
_refine_diff_density_rms         0.416
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   4.674
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6728
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      4.674
_refine_ls_R_factor_all          0.3276
_refine_ls_R_factor_gt           0.2910
_refine_ls_shift/su_max          6.483
_refine_ls_shift/su_mean         0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6052
_refine_ls_wR_factor_ref         0.6174
_reflns_number_gt                5015
_reflns_number_total             6728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja048058rrom20040405_032606.cif
_cod_data_source_block
D:\Documents\_Papers\InPreparation\Angew_Scott\submit\structure.CIF
_cod_original_cell_volume        38428(11)
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               4113066