Self-Assembly of a Pd6-Molecular Double-Square and a Cu3-Trigonalbipyramidal Cage via a New Tripodal Flexible Ligand
Arun Kumar Bar; Rajesh Chakrabarty; Partha Sarathi Mukherjee; Inorganic Chemistry 48 (2009) 10880–10882; doi:10.1021/ic901633g

data_4303725
_publ_section_title
;
Self-Assembly of a Pd6-Molecular Double-Square and a
Cu3-Trigonalbipyramidal Cage via a New Tripodal Flexible Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10880
_journal_page_last               10882
_journal_paper_doi               10.1021/ic901633g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C108 H144 CL12 CU6 N24, 10(C3 H7 N O)'
_chemical_formula_sum            'C138 H214 Cl12 Cu6 N34 O10'
_chemical_formula_weight         3316.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.47(3)
_cell_angle_beta                 81.14(3)
_cell_angle_gamma                68.83(3)
_cell_formula_units_Z            2
_cell_length_a                   13.463(3)
_cell_length_b                   14.266(3)
_cell_length_c                   22.520(5)
_cell_measurement_temperature    150(2)
_cell_volume                     3965.0(17)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows(Farrugia, 1997)'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo\Ka
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9899
_diffrn_reflns_theta_full        34.12
_diffrn_reflns_theta_max         34.12
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    3.258
_exptl_absorpt_correction_type   emperical
_exptl_absorpt_process_details
'SADABS: Blessing, R. (1995), Acta Cryst., A51, 33'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1728
_refine_diff_density_max         1.979
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.0083(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         9899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0884
_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^)+(0.1683P)^2^+12.1636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2417
_refine_ls_wR_factor_ref         0.2495
_reflns_number_gt                8925
_reflns_number_total             9899
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic901633g_si_003.cif
_cod_data_source_block           complex-2
_cod_original_cell_volume        3965.0(14)
_cod_original_sg_symbol_Hall     -P-1
_cod_database_code               4303725