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_1508187
_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            'C528 H408 F144 N72 O24 P24 Pd12'
_chemical_formula_weight         12901.34
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 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                90.00
_cell_formula_units_Z            2
_cell_length_a                   39.346(5)
_cell_length_b                   39.346(5)
_cell_length_c                   39.346(5)
_cell_measurement_temperature    300(2)
_cell_volume                     60912(13)
_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      300(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'SPring-8 BL38B1 beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            95225
_diffrn_reflns_theta_full        18.90
_diffrn_reflns_theta_max         18.90
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.9530
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.822
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2437
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.834
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.1194
_refine_ls_shift/su_max          0.000
_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          0.3694
_refine_ls_wR_factor_ref         0.3715
_reflns_number_gt                2374
_reflns_number_total             2437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1285-s2.cif
_cod_data_source_block           m18-sr
_cod_depositor_comments
;
 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
;
_cod_original_cell_volume        60912(12)
_cod_original_sg_symbol_H-M      Im-3m
_cod_database_code               1508187