A Neutral Silicon(II) Half-Sandwich Compound.
Heitkemper, Tobias; Sarcevic, Julijan; Sindlinger, Christian P.; Journal of the American Chemical Society 142 (2020) 21304–21309; doi:10.1021/jacs.0c11904

data_4135396
_publ_section_title
;
 A Neutral Silicon(II) Half-Sandwich Compound.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              21304
_journal_page_last               21309
_journal_paper_doi               10.1021/jacs.0c11904
_journal_volume                  142
_journal_year                    2020
_chemical_formula_sum            'C148 H192 Al2 B2 Cl8 F72 O10 Si6'
_chemical_formula_weight         4026.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 91.637(2)
_cell_angle_gamma                90
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_cell_length_a                   46.461(2)
_cell_length_b                   19.6539(9)
_cell_length_c                   20.1080(9)
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.46
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0504
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            240555
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         1.125
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       block
_exptl_crystal_F_000             8256
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.134
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_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         36138
_refine_ls_number_restraints     4361
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0906
_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^)+(0.1237P)^2^+75.5200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28122
_reflns_number_total             36138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c11904_si_004.cif
_cod_data_source_block           sad_p21c_final
_cod_depositor_comments
'Adding full bibliography for 4135395--4135397.cif.'
_cod_original_cell_volume        18354.0(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4135396
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              35283
_shelx_hkl_checksum              4655