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#$Date: 2025-08-20 16:06:16 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301830 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/97/4079789.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4079789
loop_
_publ_author_name
'Wallner, Andreas'
'Emanuelsson, Rikard'
'Baumgartner, Judith'
'Marschner, Christoph'
'Ottosson, Henrik'
_publ_section_title
;
 Coupling of Disilane and Trisilane Segments Through Zero, One, Two, and
 Three Disilanyl Bridges in Cyclic and Bicyclic Saturated Carbosilanes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              396
_journal_paper_doi               10.1021/om3006678
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C16 H44 Si6'
_chemical_formula_weight         405.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.92(3)
_cell_angle_beta                 90.17(3)
_cell_angle_gamma                101.70(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6479(13)
_cell_length_b                   12.825(3)
_cell_length_c                   16.735(3)
_cell_measurement_reflns_used    5698
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.593
_cell_measurement_theta_min      4.861
_cell_volume                     1326.1(6)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       'ω 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            10375
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.9344
_exptl_absorpt_correction_T_min  0.8958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0739P)²+0.2857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                4481
_reflns_number_total             5326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3006678_si_002.cif
_cod_data_source_block           835j
_cod_original_cell_volume        1326.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4079789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Si1 Si 0.95924(8) 0.90830(4) 0.05997(3) 0.02116(15) Uani 1 1 d .
Si2 Si 0.96170(9) 0.72121(5) 0.04882(4) 0.02714(16) Uani 1 1 d .
Si3 Si 0.85478(9) 1.00226(5) 0.19208(4) 0.02676(16) Uani 1 1 d .
Si4 Si 0.50939(8) 0.59158(4) 0.43974(3) 0.02116(15) Uani 1 1 d .
Si5 Si 0.49442(9) 0.77931(5) 0.45853(4) 0.02500(15) Uani 1 1 d .
Si6 Si 0.55987(9) 0.49261(5) 0.29914(4) 0.02553(16) Uani 1 1 d .
C1 C 0.7738(3) 0.90133(16) -0.02976(13) 0.0232(4) Uani 1 1 d .
H1A H 0.8096 0.8502 -0.0828 0.028 Uiso 1 1 calc R
H1B H 0.6324 0.8688 -0.0188 0.028 Uiso 1 1 calc R
C2 C 1.2243(3) 0.98341(16) 0.04187(13) 0.0245(4) Uani 1 1 d .
H2A H 1.3203 0.9947 0.0906 0.029 Uiso 1 1 calc R
H2B H 1.2754 0.9350 -0.0087 0.029 Uiso 1 1 calc R
C3 C 1.1297(5) 0.6674(2) -0.03795(18) 0.0530(8) Uani 1 1 d .
H3A H 1.2710 0.7115 -0.0233 0.080 Uiso 1 1 calc R
H3B H 1.0774 0.6742 -0.0905 0.080 Uiso 1 1 calc R
H3C H 1.1282 0.5884 -0.0452 0.080 Uiso 1 1 calc R
C4 C 0.6921(4) 0.63609(19) 0.01873(17) 0.0421(6) Uani 1 1 d .
H4A H 0.6901 0.5575 0.0131 0.063 Uiso 1 1 calc R
H4B H 0.6437 0.6413 -0.0350 0.063 Uiso 1 1 calc R
H4C H 0.6016 0.6650 0.0624 0.063 Uiso 1 1 calc R
C5 C 1.0567(4) 0.7023(2) 0.14789(16) 0.0425(6) Uani 1 1 d .
H5A H 0.9668 0.7277 0.1929 0.064 Uiso 1 1 calc R
H5B H 1.1975 0.7466 0.1644 0.064 Uiso 1 1 calc R
H5C H 1.0556 0.6229 0.1382 0.064 Uiso 1 1 calc R
C6 C 1.0667(4) 1.0289(2) 0.27498(15) 0.0461(6) Uani 1 1 d .
H6A H 1.0196 1.0623 0.3307 0.069 Uiso 1 1 calc R
H6B H 1.1873 1.0804 0.2651 0.069 Uiso 1 1 calc R
H6C H 1.1038 0.9579 0.2725 0.069 Uiso 1 1 calc R
C7 C 0.6183(4) 0.9097(2) 0.21405(15) 0.0388(6) Uani 1 1 d .
H7A H 0.6515 0.8394 0.2159 0.058 Uiso 1 1 calc R
H7B H 0.5100 0.8934 0.1694 0.058 Uiso 1 1 calc R
H7C H 0.5702 0.9481 0.2683 0.058 Uiso 1 1 calc R
C8 C 0.7901(4) 1.14105(18) 0.19983(15) 0.0384(6) Uani 1 1 d .
H8A H 0.7576 1.1772 0.2575 0.058 Uiso 1 1 calc R
H8B H 0.6707 1.1289 0.1610 0.058 Uiso 1 1 calc R
H8C H 0.9081 1.1894 0.1850 0.058 Uiso 1 1 calc R
C9 C 0.7321(3) 0.59399(16) 0.51268(12) 0.0239(4) Uani 1 1 d .
H9A H 0.8635 0.6223 0.4910 0.029 Uiso 1 1 calc R
H9B H 0.7228 0.6469 0.5691 0.029 Uiso 1 1 calc R
C10 C 0.2650(3) 0.52274(16) 0.47880(13) 0.0244(4) Uani 1 1 d .
H10A H 0.2417 0.5733 0.5344 0.029 Uiso 1 1 calc R
H10B H 0.1471 0.5147 0.4395 0.029 Uiso 1 1 calc R
C11 C 0.7537(4) 0.8610(2) 0.44534(18) 0.0447(6) Uani 1 1 d .
H11A H 0.7917 0.8306 0.3876 0.067 Uiso 1 1 calc R
H11B H 0.8566 0.8551 0.4848 0.067 Uiso 1 1 calc R
H11C H 0.7479 0.9400 0.4567 0.067 Uiso 1 1 calc R
C12 C 0.2939(4) 0.79372(19) 0.38578(14) 0.0355(5) Uani 1 1 d .
H12A H 0.2834 0.8725 0.4008 0.053 Uiso 1 1 calc R
H12B H 0.1606 0.7477 0.3909 0.053 Uiso 1 1 calc R
H12C H 0.3329 0.7685 0.3276 0.053 Uiso 1 1 calc R
C13 C 0.4228(4) 0.8410(2) 0.56949(15) 0.0418(6) Uani 1 1 d .
H13A H 0.4261 0.9210 0.5808 0.063 Uiso 1 1 calc R
H13B H 0.5211 0.8318 0.6092 0.063 Uiso 1 1 calc R
H13C H 0.2839 0.8023 0.5761 0.063 Uiso 1 1 calc R
C14 C 0.4915(5) 0.5670(2) 0.22591(15) 0.0483(7) Uani 1 1 d .
H14A H 0.5154 0.5257 0.1681 0.072 Uiso 1 1 calc R
H14B H 0.5772 0.6430 0.2420 0.072 Uiso 1 1 calc R
H14C H 0.3460 0.5711 0.2293 0.072 Uiso 1 1 calc R
C15 C 0.8380(4) 0.4842(2) 0.28909(15) 0.0434(6) Uani 1 1 d .
H15A H 0.8739 0.4396 0.3230 0.065 Uiso 1 1 calc R
H15B H 0.9247 0.5600 0.3091 0.065 Uiso 1 1 calc R
H15C H 0.8603 0.4487 0.2299 0.065 Uiso 1 1 calc R
C16 C 0.3996(4) 0.34641(19) 0.26185(15) 0.0420(6) Uani 1 1 d .
H16A H 0.2538 0.3489 0.2676 0.063 Uiso 1 1 calc R
H16B H 0.4397 0.3029 0.2958 0.063 Uiso 1 1 calc R
H16C H 0.4213 0.3110 0.2026 0.063 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
C2 Si1 C1 107.43(9) .
C2 Si1 Si3 110.72(8) .
C1 Si1 Si3 111.70(7) .
C2 Si1 Si2 110.11(7) .
C1 Si1 Si2 106.02(7) .
Si3 Si1 Si2 110.71(4) .
C5 Si2 C4 108.61(12) .
C5 Si2 C3 109.06(13) .
C4 Si2 C3 108.53(14) .
C5 Si2 Si1 114.12(9) .
C4 Si2 Si1 108.22(8) .
C3 Si2 Si1 108.18(9) .
C6 Si3 C7 109.71(12) .
C6 Si3 C8 107.61(12) .
C7 Si3 C8 107.74(11) .
C6 Si3 Si1 109.18(9) .
C7 Si3 Si1 108.11(8) .
C8 Si3 Si1 114.43(8) .
C10 Si4 C9 106.52(9) .
C10 Si4 Si5 107.93(7) .
C9 Si4 Si5 107.12(7) .
C10 Si4 Si6 112.39(8) .
C9 Si4 Si6 109.79(7) .
Si5 Si4 Si6 112.76(4) .
C12 Si5 C11 110.00(11) .
C12 Si5 C13 107.29(11) .
C11 Si5 C13 108.64(13) .
C12 Si5 Si4 113.12(8) .
C11 Si5 Si4 110.15(8) .
C13 Si5 Si4 107.48(8) .
C16 Si6 C14 107.14(13) .
C16 Si6 C15 108.20(12) .
C14 Si6 C15 108.03(13) .
C16 Si6 Si4 113.07(9) .
C14 Si6 Si4 110.45(8) .
C15 Si6 Si4 109.79(9) .
C2 C1 Si1 113.99(14) 2_775
C1 C2 Si1 113.49(14) 2_775
C10 C9 Si4 113.24(14) 2_666
C9 C10 Si4 114.70(14) 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C2 1.902(2) .
Si1 C1 1.909(2) .
Si1 Si3 2.3518(11) .
Si1 Si2 2.3522(9) .
Si2 C5 1.874(2) .
Si2 C4 1.877(3) .
Si2 C3 1.881(3) .
Si3 C6 1.878(3) .
Si3 C7 1.879(2) .
Si3 C8 1.881(2) .
Si4 C10 1.904(2) .
Si4 C9 1.906(2) .
Si4 Si5 2.3532(9) .
Si4 Si6 2.3664(11) .
Si5 C12 1.877(2) .
Si5 C11 1.879(3) .
Si5 C13 1.885(2) .
Si6 C16 1.872(2) .
Si6 C14 1.873(2) .
Si6 C15 1.879(2) .
C1 C2 1.550(3) 2_775
C2 C1 1.550(3) 2_775
C9 C10 1.551(3) 2_666
C10 C9 1.551(3) 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C2 Si1 Si2 C5 83.99(12) .
C1 Si1 Si2 C5 -160.10(12) .
Si3 Si1 Si2 C5 -38.78(10) .
C2 Si1 Si2 C4 -154.98(11) .
C1 Si1 Si2 C4 -39.07(12) .
Si3 Si1 Si2 C4 82.25(10) .
C2 Si1 Si2 C3 -37.58(13) .
C1 Si1 Si2 C3 78.33(13) .
Si3 Si1 Si2 C3 -160.35(11) .
C2 Si1 Si3 C6 -50.10(11) .
C1 Si1 Si3 C6 -169.78(11) .
Si2 Si1 Si3 C6 72.31(10) .
C2 Si1 Si3 C7 -169.40(11) .
C1 Si1 Si3 C7 70.92(11) .
Si2 Si1 Si3 C7 -46.99(9) .
C2 Si1 Si3 C8 70.55(12) .
C1 Si1 Si3 C8 -49.13(12) .
Si2 Si1 Si3 C8 -167.04(10) .
C10 Si4 Si5 C12 -69.59(11) .
C9 Si4 Si5 C12 176.05(10) .
Si6 Si4 Si5 C12 55.16(9) .
C10 Si4 Si5 C11 166.85(12) .
C9 Si4 Si5 C11 52.49(12) .
Si6 Si4 Si5 C11 -68.40(11) .
C10 Si4 Si5 C13 48.66(12) .
C9 Si4 Si5 C13 -65.70(12) .
Si6 Si4 Si5 C13 173.41(9) .
C10 Si4 Si6 C16 -16.45(12) .
C9 Si4 Si6 C16 101.92(12) .
Si5 Si4 Si6 C16 -138.73(10) .
C10 Si4 Si6 C14 103.59(13) .
C9 Si4 Si6 C14 -138.04(13) .
Si5 Si4 Si6 C14 -18.69(11) .
C10 Si4 Si6 C15 -137.38(12) .
C9 Si4 Si6 C15 -19.01(11) .
Si5 Si4 Si6 C15 100.34(10) .
C2 Si1 C1 C2 -53.35(18) 2_775
Si3 Si1 C1 C2 68.25(15) 2_775
Si2 Si1 C1 C2 -171.06(12) 2_775
C1 Si1 C2 C1 53.05(18) 2_775
Si3 Si1 C2 C1 -69.16(15) 2_775
Si2 Si1 C2 C1 168.07(12) 2_775
C10 Si4 C9 C10 53.00(18) 2_666
Si5 Si4 C9 C10 168.30(12) 2_666
Si6 Si4 C9 C10 -68.94(14) 2_666
C9 Si4 C10 C9 -53.88(18) 2_666
Si5 Si4 C10 C9 -168.63(13) 2_666
Si6 Si4 C10 C9 66.40(15) 2_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139108108
