A Digermyne with a Ge-Ge Single Bond That Activates Dihydrogen in the Solid State
Jiaye Li; Christian Schenk; Catharina Goedecke; Gernot Frenking; Cameron Jones; Journal of the American Chemical Society 133 (2011) 18622–18625; doi:10.1021/ja209215a

data_4107157
_publ_section_title
;
 A Digermyne with a Ge-Ge Single Bond That Activates Dihydrogen in the
 Solid State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18622
_journal_page_last               18625
_journal_paper_doi               10.1021/ja209215a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C76 H86 Ge2 N2 O2 Si2'
_chemical_formula_weight         1260.83
_chemical_name_systematic
; 
 ? 
;
_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                117.252(4)
_cell_angle_beta                 99.217(3)
_cell_angle_gamma                99.726(3)
_cell_formula_units_Z            1
_cell_length_a                   10.8260(4)
_cell_length_b                   13.3018(5)
_cell_length_c                   13.9126(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1689.77(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Gemini Ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10506
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE3 ABSPACK'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4027
_reflns_number_total             6084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209215a_si_005.cif
_cod_data_source_block           compound1S
_cod_original_cell_volume        1689.77(11)
_cod_database_code               4107157