Synthesis, Characterization, and Molecular Structure of Bis{(tert-butyldimethylsilyl)- tetramethylcyclopentadienyl}lead
Constantine, Steven P.; Hitchcock, Peter B.; Lawless, Gerard A.; Organometallics 15 (1996) 3905–; doi:10.1021/om960511n

data_4078332
_publ_section_title
;
 Synthesis, Characterization, and Molecular Structure of
 Bis{(tert-butyldimethylsilyl)- tetramethylcyclopentadienyl}lead
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              3905
_journal_paper_doi               10.1021/om960511n
_journal_volume                  15
_journal_year                    1996
_chemical_formula_sum            'C30 H54 Pb Si2'
_chemical_formula_weight         678.10
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.945(3)
_cell_length_b                   9.219(4)
_cell_length_c                   13.661(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1626.4(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4059
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    5.275
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0055(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.221
_refine_ls_goodness_of_fit_obs   1.344
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_restrained_S_obs      1.344
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_obs          0.0441
_refine_ls_shift/esd_max         0.047
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+4.5771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1043
_refine_ls_wR_factor_obs         0.0954
_reflns_number_observed          2734
_reflns_number_total             3903
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om3905.cif
_cod_data_source_block           apr196
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+4.5771P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+4.5771P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4078332