[(OtBu)2C6H3]3Ge+ a free germyl cation with aryl ligands
Schenk, Christian; Drost, Christian; Schnepf, Andreas; Dalton Transactions  (2009) 773–776; doi:10.1039/b818931e

data_7000381
_publ_section_title
;
 [(OtBu)2C6H3]3Ge+ a free germyl cation with aryl ligands
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              773
_journal_page_last               776
_journal_paper_doi               10.1039/b818931e
_journal_year                    2009
_chemical_formula_sum            'C42 H64 Ge O7'
_chemical_formula_weight         753.52
_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                90.70(3)
_cell_angle_beta                 95.43(3)
_cell_angle_gamma                90.95(3)
_cell_formula_units_Z            2
_cell_length_a                   11.869(2)
_cell_length_b                   12.774(3)
_cell_length_c                   13.757(3)
_cell_measurement_reflns_used    25423
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      1.44
_cell_volume                     2075.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14158
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_correction_T_min  0.7874
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1179
_reflns_number_gt                5339
_reflns_number_total             7372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818931e.txt
_cod_data_source_block           cs70p-1
_cod_original_cell_volume        2075.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000381