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_7107382
_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         'C96 H144 N32 Pd6, 12(NO3), 20(H2O)'
_chemical_formula_sum            'C96 H184 N44 O56 Pd6'
_chemical_formula_weight         3489.27
_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                69.828(4)
_cell_angle_beta                 82.207(4)
_cell_angle_gamma                82.086(4)
_cell_formula_units_Z            2
_cell_length_a                   17.8552(18)
_cell_length_b                   21.149(2)
_cell_length_c                   21.522(2)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.73
_cell_measurement_theta_min      2.24
_cell_volume                     7522.0(13)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            113555
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.9388
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.689
_refine_diff_density_min         -2.183
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.00120(19)
_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   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1807
_refine_ls_number_reflns         29275
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.1527
_refine_ls_R_factor_gt           0.1177
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1607P)^2^+178.0575P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3160
_refine_ls_wR_factor_ref         0.3669
_reflns_number_gt                21572
_reflns_number_total             29275
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc16345d.txt
_cod_data_source_block           complex2_0m
_cod_original_cell_volume        7522.1(13)
_cod_database_code               7107382