Group IV heteroadamantanes: synthesis of Si<sub>6</sub>Sn<sub>4</sub> and site-selective derivatization of Si<sub>6</sub>Ge<sub>4</sub>.
Köstler, Benedikt; Gilmer, Jannik; Bolte, Michael; Virovets, Alexander; Lerner, Hans-Wolfram; Albert, Philipp; Fantuzzi, Felipe; Wagner, Matthias; Chemical communications (Cambridge, England) 59 (2023) 2295–2298; doi:10.1039/d2cc06697a

data_7131249
_publ_section_title
;
 Group IV heteroadamantanes: synthesis of Si<sub>6</sub>Sn<sub>4</sub> and
 site-selective derivatization of Si<sub>6</sub>Ge<sub>4</sub>.
;
_journal_issue                   16
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2295
_journal_page_last               2298
_journal_paper_doi               10.1039/d2cc06697a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C20 H60 Cl4 Ge4 Si10, 0.4(C H2 Cl2)'
_chemical_formula_sum            'C20.4 H60.8 Cl4.8 Ge4 Si10'
_chemical_formula_weight         1047.71
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
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_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2023-01-10 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_computing_molecular_graphics    Diamond
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
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_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_number            83027
_diffrn_reflns_point_group_measured_fraction_full 0.995
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       plate
_exptl_crystal_F_000             2131
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         4829
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0341P)^2^+7.9391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4159
_reflns_number_total             4829
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc06697a3.cif
_cod_data_source_block           wa2994_AV
_cod_depositor_comments
'Adding full bibliography for 7131246--7131250.cif.'
_cod_original_cell_volume        4903.14(13)
_cod_original_formula_sum        'C20.40 H60.80 Cl4.80 Ge4 Si10'
_cod_database_code               7131249
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.604
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              2396
_shelx_hkl_checksum              38556