New Pb?Pb bonds: syntheses and molecular structures of hexabiphenyldiplumbane and tri(trisbiphenylplumbyl)plumbate
Wang, Yuzhong; Quillian, Brandon; Wei, Pingrong; Yang, Xiao-Juan; Robinson, Gregory H.; Chemical Communications  (2004) 2224–2225; doi:10.1039/b408860n

data_7111408
_publ_section_title
;
 New Pb?Pb bonds: syntheses and molecular structures of
 hexabiphenyldiplumbane and tri(trisbiphenylplumbyl)plumbate
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              2224
_journal_page_last               2225
_journal_paper_doi               10.1039/b408860n
_journal_year                    2004
_chemical_formula_sum            'C78 H66 O3 Pb2'
_chemical_formula_weight         1465.69
_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                89.378(3)
_cell_angle_beta                 89.819(4)
_cell_angle_gamma                70.374(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9430(19)
_cell_length_b                   14.431(2)
_cell_length_c                   19.402(3)
_cell_measurement_temperature    273(2)
_cell_volume                     3149.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16472
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    5.387
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         10140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          13.899
_refine_ls_shift/su_mean         0.251
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0374P)^2^+6.0595P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                6348
_reflns_number_total             10140
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b408860nsup1.cif
_cod_data_source_block           j_Compound1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3149.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111408