Syntheses, Structures, and Reactions of Heptacoordinate Trihalogermanes Bearing a Triarylmethyl-Type Tetradentate Ligand
Iwanaga, Kohei; Kobayashi, Junji; Kawashima, Takayuki; Takagi, Nozomi; Nagase, Shigeru; Organometallics 25 (2006) 3388–; doi:10.1021/om060031o

data_4075081
_publ_section_title
;
 Syntheses, Structures, and Reactions of Heptacoordinate Trihalogermanes
 Bearing a Triarylmethyl-Type Tetradentate Ligand
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3388
_journal_paper_doi               10.1021/om060031o
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C40 H51 Br3 Ge O3'
_chemical_formula_weight         892.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7087(5)
_cell_length_b                   19.7087(5)
_cell_length_c                   19.7087(5)
_cell_measurement_temperature    120(2)
_cell_volume                     7655.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.836
_diffrn_measured_fraction_theta_max 0.836
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36618
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    3.968
_exptl_absorpt_correction_T_max  0.2998
_exptl_absorpt_correction_T_min  0.1677
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+37.4259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                1871
_reflns_number_total             1894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060031osi20060110_114822.cif
_cod_data_source_block           tribromogermane
_cod_database_code               4075081