A stable germanone as the first isolated heavy ketone with a terminal oxygen atom.
Li, Liangchun; Fukawa, Tomohide; Matsuo, Tsukasa; Hashizume, Daisuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Tamao, Kohei; Nature chemistry 4 (2012) 361–365; doi:10.1038/nchem.1305

data_1508192
_publ_section_title
;
 A stable germanone as the first isolated heavy ketone with a terminal
 oxygen atom.
;
_journal_issue                   5
_journal_name_full               'Nature chemistry'
_journal_page_first              361
_journal_page_last               365
_journal_paper_doi               10.1038/nchem.1305
_journal_volume                  4
_journal_year                    2012
_chemical_formula_moiety         'C57 H94 Ge O'
_chemical_formula_sum            'C57 H94 Ge O'
_chemical_formula_weight         867.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 107.5601(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7100(19)
_cell_length_b                   17.896(2)
_cell_length_c                   21.842(3)
_cell_measurement_reflns_used    16524
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.1313
_cell_measurement_theta_min      2.7587
_cell_volume                     5109.3(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR-97
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_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku AFC-10 with Saturn724+ CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71527
_diffrn_reflns_theta_full        30.00
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_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.8107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 REQAB implemented in CrystalClear
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
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_exptl_crystal_size_mid          0.25
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_refine_diff_density_max         1.091
_refine_diff_density_min         -1.230
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14654
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_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0842P)^2^+1.8293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1558
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nchem.1305-s5.cif
_cod_data_source_block           Eind2GeO-MeLi
_cod_original_cell_volume        5109.3(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508192