Hexaarylcyclotriplumbane: A Molecule with a Homonuclear Ring System of Lead
Frank Stabenow; Wolfgang Saak; Heinrich Marsmann; Manfred Weidenbruch; Journal of the American Chemical Society 125 (2003) 10172–10173; doi:10.1021/ja036299d

data_4114097
_publ_section_title
;
 Hexaarylcyclotriplumbane: A Molecule with a Homonuclear Ring System of
 Lead
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10172
_journal_page_last               10173
_journal_paper_doi               10.1021/ja036299d
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C72 H102 Pb3'
_chemical_formula_weight         1589.11
_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                94.223(5)
_cell_angle_beta                 98.564(6)
_cell_angle_gamma                105.832(5)
_cell_formula_units_Z            2
_cell_length_a                   13.1218(6)
_cell_length_b                   13.1291(5)
_cell_length_c                   20.8767(11)
_cell_measurement_temperature    193(2)
_cell_volume                     3396.8(3)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'XRED (Stoe, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Stoe IPDS'
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42295
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    7.454
_exptl_absorpt_correction_T_max  0.1691
_exptl_absorpt_correction_T_min  0.1545
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.683
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         12464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                10025
_reflns_number_total             12464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036299dsi20030523_092248.cif
_cod_data_source_block           PB3RI
_cod_database_code               4114097