Parallel Metallocenes of Germanium, Tin, and Lead
Constantine, Steven P.; Cox, Hazel; Hitchcock, Peter B.; Lawless, Gerard A.; Organometallics 19 (2000) 317–; doi:10.1021/om990884z

data_4077693
_publ_section_title
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 Parallel Metallocenes of Germanium, Tin, and Lead
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_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              317
_journal_paper_doi               10.1021/om990884z
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C30 H54 Ge Si2'
_chemical_formula_weight         543.50
_chemical_name_systematic
; 
 ? 
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_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                 92.25(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.207(4)
_cell_length_b                   8.781(4)
_cell_length_c                   13.844(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1604.3(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1596
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4835
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.045
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.036
_refine_ls_goodness_of_fit_obs   1.217
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.217
_refine_ls_R_factor_all          0.2088
_refine_ls_R_factor_obs          0.0839
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0696P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2072
_refine_ls_wR_factor_obs         0.1549
_reflns_number_observed          1949
_reflns_number_total             4662
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om990884z.cif
_cod_data_source_block           steven
_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^)+(0.0696P)^2^+0.0000P] 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^)+(0.0696P)^2^+0.0000P] 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               4077693