Networking a Hollow Cage via Guest Coordination
Yasuhiro Kobayashi; Masaki Kawano; Makoto Fujita; Chemical Communications  (2006) –; doi:10.1039/b612562j

data_7101506
_publ_section_title
;
Networking a Hollow Cage via Guest Coordination
;
_journal_issue                   42
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b612562j
_journal_year                    2006
_chemical_formula_sum            'C125.96 H144 Mn0.64 N47.38 O66.58 Pd6'
_chemical_formula_weight         4060.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.4870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.536(2)
_cell_length_b                   27.0974(13)
_cell_length_c                   37.7805(18)
_cell_measurement_reflns_used    8937
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.2
_cell_volume                     46687(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area detector system'
_diffrn_measurement_method       omega_scan
_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  0.2675
_diffrn_reflns_av_sigmaI/netI    0.1931
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            473790
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_correction_T_min  0.8000
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             16449
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.742
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1914
_refine_ls_number_reflns         68052
_refine_ls_number_restraints     709
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.3010
_refine_ls_R_factor_gt           0.1374
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3803
_refine_ls_wR_factor_ref         0.4454
_reflns_number_gt                23994
_reflns_number_total             68052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612562j.txt
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7101506