[Ge9Ge9Ge9]6-: A Linear Trimer of 27 Germanium Atoms
Angel Ugrinov; Slavi C. Sevov; Journal of the American Chemical Society 124 (2002) 10990–10991; doi:10.1021/ja026679j

data_4115142
_publ_section_title
;
 [Ge9Ge9Ge9]6-: A Linear Trimer of 27 Germanium Atoms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10990
_journal_page_last               10991
_journal_paper_doi               10.1021/ja026679j
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C114 H240 Ge27 N18 O36 Rb6'
_chemical_formula_weight         4911.99
_chemical_name_systematic
; 
(Rb-2,2,2-crypt)6[Ge9=Ge9=Ge9].3en
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.373(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.246(2)
_cell_length_b                   47.223(7)
_cell_length_c                   26.657(4)
_cell_measurement_temperature    100(2)
_cell_volume                     18987(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V5.1'
_computing_molecular_graphics    'Bruker SHELXTL-V5.1'
_computing_publication_material  'Bruker SHELXTL-V5.1'
_computing_structure_refinement  'Bruker SHELXTL-V5.1'
_computing_structure_solution    'Bruker SHELXTL-V5.1'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1146
_diffrn_reflns_av_sigmaI/netI    0.0966
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            160840
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    5.790
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       brick-like
_exptl_crystal_F_000             9696
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1810
_refine_ls_number_reflns         33440
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1117P)^2^+67.9204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1878
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                18317
_reflns_number_total             33440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja026679j_s1.cif
_cod_data_source_block           '[Ge9Ge9Ge9]'
_cod_database_code               4115142