Hypercoordinated Oligosilanes Based on Aminotrisphenols.
Aghazadeh Meshgi, Mohammad; Zaitsev, Kirill V.; Vener, Mikhail V.; Churakov, Andrei V.; Baumgartner, Judith; Marschner, Christoph; ACS omega 3 (2018) 10317–10330; doi:10.1021/acsomega.8b01402

data_4515952
_publ_section_title
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 Hypercoordinated Oligosilanes Based on Aminotrisphenols.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              10317
_journal_page_last               10330
_journal_paper_doi               10.1021/acsomega.8b01402
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C27 H39 N O3 Si5'
_chemical_formula_weight         566.04
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.080(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   60.459(13)
_cell_length_b                   12.913(3)
_cell_length_c                   16.786(4)
_cell_measurement_reflns_used    16791
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      51.946
_cell_measurement_theta_min      4.865
_cell_volume                     12903(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SMART APEX''
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -74
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50482
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.9383
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4832
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         13161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0736P)^2^+7.7185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                10363
_reflns_number_total             13161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao8b01402_si_002.cif
_cod_data_source_block           1161
_cod_depositor_comments
;

2020-08-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C54 H78 N2 O6 Si10'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     1132.08
_cod_database_code               4515952