Molecular Structure in the Solid State of Bis(pentamethylcyclopentadienyl)germanium
Schenk, Christian; Schnepf, Andreas; Organometallics 25 (2006) 2378–; doi:10.1021/om060051q

data_4075106
_publ_section_title
;
 Molecular Structure in the Solid State of
 Bis(pentamethylcyclopentadienyl)germanium
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2378
_journal_paper_doi               10.1021/om060051q
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C20 H30 Ge'
_chemical_formula_weight         343.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   39.707(8)
_cell_length_b                   8.4700(17)
_cell_length_c                   22.556(5)
_cell_measurement_reflns_used    20632
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      49.89
_cell_measurement_theta_min      2.72
_cell_volume                     7586(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22934
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.9047
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                4641
_reflns_number_total             6573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060051qsi20060118_104252.cif
_cod_data_source_block           cs19monc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4075106