Regiodiscriminating Reactivity of Isolable NHC-Coordinated Disilenyl Germylene and Its Cyclic Isomer.
Nieder, David; Huch, Volker; Yildiz, Cem B.; Scheschkewitz, David; Journal of the American Chemical Society 138 (2016) 13996–14005; doi:10.1021/jacs.6b07815

data_4130893
_publ_section_title
;
 Regiodiscriminating Reactivity of Isolable NHC-Coordinated Disilenyl
 Germylene and Its Cyclic Isomer.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13996
_journal_page_last               14005
_journal_paper_doi               10.1021/jacs.6b07815
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C77 H108 Ge N2 Si2'
_chemical_formula_sum            'C77 H108 Ge N2 Si2'
_chemical_formula_weight         1190.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
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_cell_angle_beta                 92.0450(10)
_cell_angle_gamma                95.2650(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4319(5)
_cell_length_b                   14.6466(5)
_cell_length_c                   21.5014(9)
_cell_measurement_reflns_used    4941
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.70
_cell_volume                     3519.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.987
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_diffrn_reflns_theta_max         28.892
_diffrn_reflns_theta_min         1.421
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BrukerAXS 2014'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.372
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0533
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+1.3687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_max   0.859
_shelxl_version_number           2014/6
_shelx_res_checksum              77388