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_7714053
_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            'C45 H70 Br5 N5 Si12'
_chemical_formula_weight         1417.69
_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   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                90
_cell_angle_beta                 111.4260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6155(6)
_cell_length_b                   13.5318(4)
_cell_length_c                   23.7454(7)
_cell_measurement_reflns_used    9744
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.31
_cell_volume                     6166.3(3)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      101(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            83454
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         1.878
_exptl_absorpt_coefficient_mu    3.527
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       rod
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         13624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0232
_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^)+(0.0183P)^2^+5.0895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12669
_reflns_number_total             13624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03952d2.cif
_cod_data_source_block           fl210707m2_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714053
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              17710