Pillar height dependent formation of unprecedented Pd8 molecular swing and Pd6 molecular boat via multicomponent self-assembly
Dipak Samanta; Sankarasekaran Shanmugaraju; Sachin A. Joshi; Yogesh P. Patil; Munirathinam Nethaji; Partha Sarathi Mukherjee; Chem.Commun. 48 (2012) 2298–; doi:10.1039/c2cc16345d

data_7107381
_publ_section_title
;
 Pillar height dependent formation of unprecedented Pd8 molecular swing
 and Pd6 molecular boat via multicomponent self-assembly
;
_journal_name_full               Chem.Commun.
_journal_page_first              2298
_journal_paper_doi               10.1039/c2cc16345d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C124 H188 N40 Pd8, 16(NO3), 25(H2O)'
_chemical_formula_sum            'C124 H238 N56 O73 Pd8'
_chemical_formula_weight         4532.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                83.797(5)
_cell_angle_beta                 88.998(5)
_cell_angle_gamma                71.065(4)
_cell_formula_units_Z            2
_cell_length_a                   17.324(2)
_cell_length_b                   24.071(3)
_cell_length_c                   24.118(3)
_cell_measurement_reflns_used    5469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.35
_cell_volume                     9456(2)
_computing_cell_refinement       'bruker saint'
_computing_data_collection       'Bruker Kappa Apex ccd'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGXv1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker kappa apex ccd'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1667
_diffrn_reflns_av_sigmaI/netI    0.2904
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            116522
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.8838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate like'
_exptl_crystal_F_000             4652
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.785
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2225
_refine_ls_number_reflns         34655
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.2768
_refine_ls_R_factor_gt           0.1104
_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^)+(0.1491P)^2^+293.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.3936
_reflns_number_gt                12707
_reflns_number_total             34655
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc16345d.txt
_cod_data_source_block           complex_1
_cod_database_code               7107381