Synthesis and Functionalization of the Six-Vertex Anionic Amido-Substituted Silicon Cluster [Si6{N(SiMe3)Ph}5]−
Lips, Felicitas; Helmer, Joschua; Hepp, Alexander; Berger, Raphael J. F.; Dalton Transactions  (2023) –; doi:10.1039/D2DT03952D

data_7714050
_publ_section_title
;
 Synthesis and Functionalization of the Six-Vertex Anionic
 Amido-Substituted Silicon Cluster [Si6{N(SiMe3)Ph}5]&#x2212;
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03952D
_journal_year                    2023
_chemical_formula_sum            'C50 H79 I N5 Si11'
_chemical_formula_weight         1186.07
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-02-23 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                91.468(2)
_cell_angle_beta                 106.579(2)
_cell_angle_gamma                110.641(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5574(5)
_cell_length_b                   13.3175(5)
_cell_length_c                   20.6076(8)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.48
_cell_measurement_theta_min      2.30
_cell_volume                     3060.2(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_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       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42882
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.406
_diffrn_reflns_theta_min         1.041
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.414
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.189
_refine_diff_density_max         1.690
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         13688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+2.4935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12545
_reflns_number_total             13688
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03952d2.cif
_cod_data_source_block           jh2104010t1_a
_cod_database_code               7714050
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              27373