Multicomponent self-sorting of a Pd7 molecular boat and its use in catalytic Knoevenagel condensation
Dipak Samanta; Partha Sarathi Mukherjee; Chem.Commun. 49 (2013) 4307–; doi:10.1039/c2cc37377g

data_7109233
_publ_section_title
;
 Multicomponent self-sorting of a Pd7 molecular boat and its use in
 catalytic Knoevenagel condensation
;
_journal_name_full               Chem.Commun.
_journal_page_first              4307
_journal_paper_doi               10.1039/c2cc37377g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         '2(C108 H164 N42 Pd7), 28(N O3), 39(O)'
_chemical_formula_sum            'C216 H328 N112 O123 Pd14'
_chemical_formula_weight         7951.50
_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                77.330(5)
_cell_angle_beta                 71.749(5)
_cell_angle_gamma                86.769(5)
_cell_formula_units_Z            1
_cell_length_a                   17.839(5)
_cell_length_b                   21.154(5)
_cell_length_c                   23.344(5)
_cell_measurement_temperature    90(2)
_cell_volume                     8162(3)
_computing_cell_refinement       'Bruker saint'
_computing_data_collection       'Bruker kappa Apex-II 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      90(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.1378
_diffrn_reflns_av_sigmaI/netI    0.3240
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            158936
_diffrn_reflns_theta_full        30.71
_diffrn_reflns_theta_max         30.71
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             4036
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.647
_refine_diff_density_min         -1.524
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1995
_refine_ls_number_reflns         48617
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.3142
_refine_ls_R_factor_gt           0.1109
_refine_ls_shift/su_max          11.250
_refine_ls_shift/su_mean         0.206
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1724P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2734
_refine_ls_wR_factor_ref         0.3707
_reflns_number_gt                15309
_reflns_number_total             48617
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2cc37377g.txt
_cod_data_source_block           Complex1
_cod_database_code               7109233