An M~18~L~24~ stellated cuboctahedron through post-stellation of an M~12~L~24~ core
Sun, Qing-Fu; Sato, Sota; Fujita, Makoto; Nature Chemistry 4 (2012) 330–333; doi:10.1038/nchem.1285

data_1508188
_publ_contact_author             'Makoto Fujita'
_publ_section_title
;
 An M~18~L~24~ stellated cuboctahedron through post-stellation of
 an M~12~L~24~ core
;
_journal_coden_ASTM              NCAHBB
_journal_issue                   4
_journal_name_full               'Nature Chemistry'
_journal_page_first              330
_journal_page_last               333
_journal_paper_doi               10.1038/nchem.1285
_journal_volume                  4
_journal_year                    2012
_chemical_formula_sum            'C552 H408 N90 O92 Pd18'
_chemical_formula_weight         11688.88
_space_group_IT_number           209
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4 2 3'
_symmetry_space_group_name_H-M   'F 4 3 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            4
_cell_length_a                   53.334(6)
_cell_length_b                   53.334(6)
_cell_length_c                   53.334(6)
_cell_measurement_temperature    293(2)
_cell_volume                     151709(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         KEK
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.00000
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            119178
_diffrn_reflns_theta_full        30.23
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.9124
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             23656
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.39(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6350
_refine_ls_number_restraints     231
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2761
_refine_ls_wR_factor_ref         0.2887
_reflns_number_gt                4948
_reflns_number_total             6350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1285-s3.cif
_cod_data_source_block           f432-sr
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_original_cell_volume        151709(31)
_cod_original_sg_symbol_H-M      f432
_cod_database_code               1508188