A Pd6 Molecular Cage via Multicomponent Self-Assembly Incorporating Both Neutral and Anionic Linkers
Arun Kumar Bar; Golam Mostafa; Partha Sarathi Mukherjee; Inorganic Chemistry 49 (2010) 7647–7649; doi:10.1021/ic101139s

data_4316438
_publ_section_title
;
 A Pd6 Molecular Cage via Multicomponent Self-Assembly Incorporating Both
 Neutral and Anionic Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7647
_journal_page_last               7649
_journal_paper_doi               10.1021/ic101139s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C84 H126 N18 O12 Pd6, 5(C4H10 O), 6(N O3), 7(H2O)'
_chemical_formula_sum            'C104 H192 N24 O42 Pd6'
_chemical_formula_weight         3089.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 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            2
_cell_length_a                   21.334(4)
_cell_length_b                   23.745(5)
_cell_length_c                   13.874(3)
_cell_measurement_reflns_used    40819
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      1.28
_cell_volume                     7028(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40819
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SADABS: Blessing, R. (1995), Acta Cryst., A51, 33'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.662
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12316
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0260P)^2^+41.3096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1539
_reflns_number_gt                11418
_reflns_number_total             12316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101139s_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4316438