A Germanium Isocyanide Complex Featuring (n →π*) Back-Bonding and Its Conversion to a Hydride/Cyanide Product via C-H Bond Activation under Mild Conditions
Zachary D. Brown; Petra Vasko; James C. Fettinger; Heikki M. Tuononen; Philip P. Power; Journal of the American Chemical Society 134 (2012) 4045–4048; doi:10.1021/ja211874u

data_4117597
_publ_section_title
;
 A Germanium Isocyanide Complex Featuring (n \\rightarrow \p*)
 Back-Bonding and Its Conversion to a Hydride/Cyanide Product via C-H Bond
 Activation under Mild Conditions
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4045
_journal_page_last               4048
_journal_paper_doi               10.1021/ja211874u
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '2(C53 H59 Ge N), C7 H8, C5 H12'
_chemical_formula_sum            'C118 H138 Ge2 N2'
_chemical_formula_weight         1729.48
_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                91.7591(12)
_cell_angle_beta                 102.7084(14)
_cell_angle_gamma                94.3537(15)
_cell_formula_units_Z            2
_cell_length_a                   10.3226(3)
_cell_length_b                   20.8136(6)
_cell_length_c                   23.2182(6)
_cell_measurement_reflns_used    4918
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      3.91
_cell_volume                     4846.4(2)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'Apex2 (2010-11.3) (Bruker, 2010)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Duo APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16507
_diffrn_reflns_theta_full        66.60
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2008/4 (Sheldrick, 2008)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_description       Block
_exptl_crystal_F_000             1848
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         16507
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0793P)^2^+2.8639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1330
_reflns_number_gt                14251
_reflns_number_total             16507
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211874u_si_002.cif
_cod_data_source_block           zb95tw74
_cod_database_code               4117597