A germaaluminocene
Albers, Lena; Tholen, Patrik; Schmidtmann, Marc; Müller, Thomas; Chemical Science 11 (2020) 2982–2986; doi:10.1039/D0SC00401D

data_1557296
_publ_section_title
;
 A germaaluminocene
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              2982
_journal_page_last               2986
_journal_paper_doi               10.1039/D0SC00401D
_journal_volume                  11
_journal_year                    2020
_chemical_formula_structural     GeC4(CH3)2(Si(CH3)3)2Al(C10H15)
_chemical_formula_sum            'C22 H39 Al Ge Si2'
_chemical_formula_weight         459.28
_chemical_name_systematic        germa-aluminocene
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-29 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.4683(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6414(5)
_cell_length_b                   13.3432(7)
_cell_length_c                   19.6279(10)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.61
_cell_volume                     2513.6(2)
_computing_cell_refinement       'Bruker SAINT V8.38A'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.38A'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            247473
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.968
_diffrn_reflns_theta_min         1.848
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    1.354
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexanes'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.556
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         11052
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9829
_reflns_number_total             11052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc00401d5.cif
_cod_data_source_block           la055b
_cod_depositor_comments
;Adding full bibliography for 1557296.cif.

 Adding full bibliography for 1557296.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557296
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.823
_shelx_estimated_absorpt_t_max   0.911
_shelx_res_checksum              62443