Reactivity of Organogermanium and Organotin Trihydrides
Wesemann, Lars; Auer, Maximilian; Diab, Fatima; Schubert, Hartmut; Eichele, Klaus; Dalton Transactions  (2022) –; doi:10.1039/D2DT00681B

data_7709795
_publ_section_title
;
 Reactivity of Organogermanium and Organotin Trihydrides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00681B
_journal_year                    2022
_chemical_formula_sum            'C49 H68 Ge N2'
_chemical_formula_weight         757.66
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-02-21 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                76.764(2)
_cell_angle_beta                 74.374(2)
_cell_angle_gamma                86.728(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3798(4)
_cell_length_b                   13.1930(4)
_cell_length_c                   14.5014(5)
_cell_measurement_reflns_used    9711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.33
_cell_volume                     2220.31(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61443
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.979
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.331
_exptl_crystal_size_min          0.188
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         10590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0267P)^2^+1.2161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9383
_reflns_number_total             10590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00681b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7709795
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.876
_shelxl_version_number           2014-3
_shelx_res_checksum              6513
_shelx_hkl_checksum              46705