A highly unsaturated six-vertex amido-substituted silicon cluster.
Keuter, Jan; Schwermann, Christian; Hepp, Alexander; Bergander, Klaus; Droste, Jörn; Hansen, Michael Ryan; Doltsinis, Nikos L.; Mück-Lichtenfeld, Christian; Lips, Felicitas; Chemical science 11 (2020) 5895–5901; doi:10.1039/d0sc01427c

data_1558046
_publ_section_title
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 A highly unsaturated six-vertex amido-substituted silicon cluster.
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_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              5895
_journal_page_last               5901
_journal_paper_doi               10.1039/d0sc01427c
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C66 H118 N4 Si10'
_chemical_formula_weight         1248.54
_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
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2020-03-09 deposited with the CCDC.	2020-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                81.160(2)
_cell_angle_beta                 85.017(2)
_cell_angle_gamma                77.197(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4808(9)
_cell_length_b                   14.1304(10)
_cell_length_c                   20.7309(15)
_cell_measurement_reflns_used    9454
_cell_measurement_temperature    116(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.29
_cell_volume                     3799.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick 2014)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      116(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_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  0.0299
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39610
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.140
_diffrn_reflns_theta_min         1.889
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             1364
_exptl_crystal_size_max          0.845
_exptl_crystal_size_mid          0.501
_exptl_crystal_size_min          0.385
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         16495
_refine_ls_number_restraints     184
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0419P)^2^+1.5496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0935
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13915
_reflns_number_total             16495
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc01427c3.cif
_cod_data_source_block           fl160424t
_cod_depositor_comments
;Adding full bibliography for 1558046.cif.

 Adding full bibliography for 1558046.cif.
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_cod_database_code               1558046
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              14904