Reactivity Studies of a GeI-GeI Compound with and without Cleavage of the Ge-Ge Bond
Sakya S. Sen; Daniel Kratzert; Daniel Stern; Herbert W. Roesky; Dietmar Stalke; Inorganic Chemistry 49 (2010) 5786–5788; doi:10.1021/ic100501e

data_4315921
_publ_section_title
;
 Reactivity Studies of a GeI-GeI Compound with and without Cleavage of the
 Ge-Ge Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5786
_journal_page_last               5788
_journal_paper_doi               10.1021/ic100501e
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C42 H56 Ge2 N6, 0.5(C7 H6), 0.5(C7 H8)'
_chemical_formula_sum            'C49 H63 Ge2 N6'
_chemical_formula_weight         881.23
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.831(2)
_cell_length_b                   17.077(3)
_cell_length_c                   32.576(5)
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.607
_cell_measurement_theta_min      2.42
_cell_volume                     9363(2)
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_collection       'APEX2 v2008.11'
_computing_data_reduction        'SAINT V7.68A'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'INCOATEC Quazar mirror optics'
_diffrn_radiation_source         'INCOATEC Mo Microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            164042
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.87212
_exptl_absorpt_correction_T_min  0.73195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3704
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.233
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+37.5137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                7495
_reflns_number_total             9596
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100501e_si_002.cif
_cod_data_source_block           pbcn
_cod_original_cell_volume        9364(2)
_cod_database_code               4315921