Stellated polyhedral assembly of a topologically complicated Pd4L4 'Solomon cube'
Tanya K. Ronson; Julie Fisher; Lindsay P. Harding; Pierre J. Rizkallah; John E. Warren; Michaele J. Hardie; Nature Chemistry 1 (2009) 212–216; doi:10.1038/nchem.213

data_1551824
_publ_section_title
;
 Stellated polyhedral assembly of a topologically complicated Pd4L4
 'Solomon cube'
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              212
_journal_page_last               216
_journal_paper_doi               10.1038/nchem.213
_journal_volume                  1
_journal_year                    2009
_chemical_formula_sum            'C252 H220 N20 O68 Pd4 S6'
_chemical_formula_weight         5234.44
_chemical_name_systematic
; 
 diaquodinitrotetra{tris[3-(3-pyridyl)benzoyl]cyclotriguaiacylene}
 tetrapalladium(II) nitrate dimethylsulfoxide solvate
;
_space_group_IT_number           222
_space_group_name_Hall           '-P 4a 2bc 3'
_space_group_name_H-M_alt        'P n -3 n :2'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   46.241(2)
_cell_length_b                   46.241(2)
_cell_length_c                   46.241(2)
_cell_measurement_temperature    150(2)
_cell_volume                     98874(7)
_computing_cell_refinement       'APEXII (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        'APEXII (Bruker, 2004)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS, Station 16.2SMX'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69390
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            469633
_diffrn_reflns_theta_full        20.48
_diffrn_reflns_theta_max         20.48
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             32352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         8855
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.925
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.2839
_reflns_number_gt                7999
_reflns_number_total             8855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.213-s2.cif
_cod_data_source_block           c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data name '__diffrn_radiation_type' was replaced with
'_diffrn_radiation_type'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        98872(8)
_cod_original_sg_symbol_H-M      Pn-3n
_cod_database_code               1551824