Self-assembly of polyoxoselenitopalladate nanostars [Pd~15~(μ~3~-SeO~3~)~10~(μ~3~-O)~10~Na]^9-^ and their supramolecular pairing in the solid state
Delferro, Massimiliano; Graiff, Claudia; Elviri, Lisa; Predieri, Giovanni; Dalton Transactions 39 (2010) 4479–4481; doi:10.1039/b927537a

data_7025389
_publ_section_title
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 Self-assembly of polyoxoselenitopalladate nanostars
 [Pd~15~(\m~3~-SeO~3~)~10~(\m~3~-O)~10~Na]^9-^ and
 their supramolecular pairing in the solid state
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_journal_coden_ASTM              DTARAF
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              4479
_journal_page_last               4481
_journal_paper_doi               10.1039/b927537a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'H72 Na16 O116 Pd30 Se21'
_chemical_formula_weight         7146.58
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 99.4830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6660(15)
_cell_length_b                   18.6742(14)
_cell_length_c                   36.386(3)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     13180.0(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Smart 1000'
_diffrn_measurement_method       'omega scan'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            63215
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    9.948
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             13080
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.976
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.012(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1648
_refine_ls_number_reflns         29190
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.797
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0003P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0379
_reflns_number_gt                24926
_reflns_number_total             29190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927537a.txt
_cod_data_source_block           Pd15nanostar
_cod_depositor_comments
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 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-23
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_cod_original_cell_volume        13180.0(17)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7025389