Reversible Isomerizations between 1,4-Digermabenzenes and 1,4-Digerma-Dewar-benzenes: Air-Stable Activators for Small Molecules.
Sugahara, Tomohiro; Guo, Jing-Dong; Hashizume, Daisuke; Sasamori, Takahiro; Tokitoh, Norihiro; Journal of the American Chemical Society 141 (2019) 2263–2267; doi:10.1021/jacs.9b00129

data_4128203
_publ_section_title
;
 Reversible Isomerizations between 1,4-Digermabenzenes and
 1,4-Digerma-Dewar-benzenes: Air-Stable Activators for Small Molecules.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2263
_journal_page_last               2267
_journal_paper_doi               10.1021/jacs.9b00129
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C60 H118 Ge2 O2 Si8'
_chemical_formula_sum            'C60 H118 Ge2 O2 Si8'
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
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_cell_angle_alpha                69.6670(10)
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_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.978
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_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.733
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       plate
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         13807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+2.1584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12279
_reflns_number_total             13807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00129_si_003.cif
_cod_data_source_block           compound14
_cod_original_cell_volume        3589.95(10)
_cod_database_code               4128203
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              85727
_shelx_hkl_checksum              89700