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

data_7101508
_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            'C131.8 H144 Mn N41.5 O35.05 Pd6'
_chemical_formula_weight         3563.63
_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                64.503(18)
_cell_angle_beta                 65.157(18)
_cell_angle_gamma                60.19(2)
_cell_formula_units_Z            2
_cell_length_a                   24.817(7)
_cell_length_b                   24.848(10)
_cell_length_c                   24.935(6)
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      2.3
_cell_volume                     11617(6)
_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 0.948
_diffrn_measured_fraction_theta_max 0.948
_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  0.1981
_diffrn_reflns_av_sigmaI/netI    0.5568
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            131319
_diffrn_reflns_theta_full        30.10
_diffrn_reflns_theta_max         30.10
_diffrn_reflns_theta_min         0.94
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.8840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3613
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         64747
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.4879
_refine_ls_R_factor_gt           0.1712
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_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          0.4301
_refine_ls_wR_factor_ref         0.5531
_reflns_number_gt                10583
_reflns_number_total             64747
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612562j.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C131.80 H144 Mn N41.50 O35.05 Pd6'
_cod_database_code               7101508