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#$Date: 2022-06-07 01:11:51 +0300 (Tue, 07 Jun 2022) $
#$Revision: 275839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/70/1567068.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_1567068
loop_
_publ_author_name
'Jiang, Qifeng'
'Gittens, Alexandra'
'Wong, Sydnee'
'Siegler, Maxime A.'
'Klausen, Rebekka S.'
_publ_section_title
;
 Highly Selective Addition of Cyclosilanes to Alkynes Enabling New
 Conjugated Materials
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01690G
_journal_year                    2022
_chemical_formula_moiety         'C26 H44 O2 Si6'
_chemical_formula_sum            'C26 H44 O2 Si6'
_chemical_formula_weight         557.15
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.466(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3662(5)
_cell_length_b                   11.2796(6)
_cell_length_c                   14.0764(7)
_cell_measurement_reflns_used    2479
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      67.7400
_cell_measurement_theta_min      5.0120
_cell_volume                     1645.37(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9929
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.224
_diffrn_reflns_theta_max         67.224
_diffrn_reflns_theta_min         4.266
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.044
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0510
_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/[σ²(Fo²)+(0.0695P)²+0.6746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2235
_reflns_number_total             2958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01690g2.cif
_cod_data_source_block           1e
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567068
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.822
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.3194(3) 0.5083(3) 1.0347(2) 0.0358(7) Uani 1 1 d . . . . .
H1A H -0.262066 0.560371 1.072125 0.054 Uiso 1 1 calc R U . . .
H1B H -0.381701 0.471041 1.076544 0.054 Uiso 1 1 calc R U . . .
H1C H -0.365646 0.554990 0.985960 0.054 Uiso 1 1 calc R U . . .
C2 C -0.1521(3) 0.4567(3) 0.9300(2) 0.0302(6) Uani 1 1 d . . . . .
C3 C -0.0810(3) 0.3681(3) 0.8872(2) 0.0341(7) Uani 1 1 d . . . . .
H3 H -0.098909 0.287265 0.900501 0.041 Uiso 1 1 calc R U . . .
C4 C 0.0149(3) 0.3963(3) 0.8257(2) 0.0318(7) Uani 1 1 d . . . . .
H4 H 0.062182 0.334457 0.796765 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0447(3) 0.5148(3) 0.8047(2) 0.0306(7) Uani 1 1 d . . . . .
C6 C -0.0288(3) 0.6028(3) 0.8489(2) 0.0310(6) Uani 1 1 d . . . . .
H6 H -0.011283 0.683839 0.836353 0.037 Uiso 1 1 calc R U . . .
C7 C -0.1262(3) 0.5740(3) 0.9103(2) 0.0327(7) Uani 1 1 d . . . . .
H7 H -0.175120 0.634987 0.938872 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1475(3) 0.5494(3) 0.7403(2) 0.0334(7) Uani 1 1 d . . . . .
H8 H 0.169791 0.631080 0.739964 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2134(3) 0.4794(3) 0.6820(2) 0.0329(7) Uani 1 1 d . . . . .
H9 H 0.190505 0.397939 0.679467 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2450(4) 0.3582(3) 0.4098(3) 0.0471(9) Uani 1 1 d . . . . .
H10A H 0.172225 0.332328 0.447789 0.071 Uiso 1 1 calc R U . . .
H10B H 0.318963 0.305819 0.422194 0.071 Uiso 1 1 calc R U . . .
H10C H 0.220371 0.355013 0.342214 0.071 Uiso 1 1 calc R U . . .
C11 C 0.1475(3) 0.6144(3) 0.4182(3) 0.0421(8) Uani 1 1 d . . . . .
H11A H 0.122433 0.609252 0.350685 0.063 Uiso 1 1 calc R U . . .
H11B H 0.170949 0.696333 0.433943 0.063 Uiso 1 1 calc R U . . .
H11C H 0.075111 0.589438 0.456842 0.063 Uiso 1 1 calc R U . . .
C12 C 0.4308(4) 0.5685(3) 0.2235(2) 0.0410(8) Uani 1 1 d . . . . .
H12A H 0.354657 0.616574 0.207144 0.062 Uiso 1 1 calc R U . . .
H12B H 0.414267 0.485729 0.205727 0.062 Uiso 1 1 calc R U . . .
H12C H 0.505096 0.598136 0.188975 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4967(4) 0.7395(3) 0.3830(3) 0.0454(9) Uani 1 1 d . . . . .
H13A H 0.579090 0.763637 0.356394 0.068 Uiso 1 1 calc R U . . .
H13B H 0.500038 0.750782 0.452024 0.068 Uiso 1 1 calc R U . . .
H13C H 0.426920 0.787750 0.354990 0.068 Uiso 1 1 calc R U . . .
O1 O -0.2452(2) 0.4190(2) 0.99025(15) 0.0352(5) Uani 1 1 d . . . . .
Si1 Si 0.34756(8) 0.53008(8) 0.60490(6) 0.0307(2) Uani 1 1 d . . . . .
H1 H 0.374(4) 0.653(4) 0.622(3) 0.050(11) Uiso 1 1 d . . . . .
Si2 Si 0.29003(8) 0.51456(8) 0.44311(6) 0.0300(2) Uani 1 1 d . . . . .
Si3 Si 0.46590(8) 0.57802(7) 0.35509(6) 0.0293(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 124.5(3) . . ?
O1 C2 C3 115.9(3) . . ?
C7 C2 C3 119.7(3) . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.0(3) . . ?
C4 C5 C8 123.3(3) . . ?
C6 C5 C8 119.7(3) . . ?
C7 C6 C5 121.6(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 C7 C6 119.9(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C5 127.7(3) . . ?
C9 C8 H8 116.2 . . ?
C5 C8 H8 116.2 . . ?
C8 C9 Si1 125.0(3) . . ?
C8 C9 H9 117.5 . . ?
Si1 C9 H9 117.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 O1 C1 116.8(3) . . ?
C9 Si1 Si3 108.80(11) . 3_666 ?
C9 Si1 Si2 111.42(10) . . ?
Si3 Si1 Si2 112.48(4) 3_666 . ?
C9 Si1 H1 109.8(15) . . ?
Si3 Si1 H1 107.9(16) 3_666 . ?
Si2 Si1 H1 106.3(16) . . ?
C10 Si2 C11 109.01(17) . . ?
C10 Si2 Si3 110.27(13) . . ?
C11 Si2 Si3 109.63(12) . . ?
C10 Si2 Si1 111.54(13) . . ?
C11 Si2 Si1 108.37(12) . . ?
Si3 Si2 Si1 107.98(4) . . ?
C12 Si3 C13 106.69(17) . . ?
C12 Si3 Si2 111.69(12) . . ?
C13 Si3 Si2 108.33(13) . . ?
C12 Si3 Si1 110.15(12) . 3_666 ?
C13 Si3 Si1 108.53(12) . 3_666 ?
Si2 Si3 Si1 111.26(4) . 3_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.422(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.368(4) . ?
C2 C7 1.380(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.372(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(4) . ?
C5 C8 1.469(4) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.339(5) . ?
C8 H8 0.9500 . ?
C9 Si1 1.874(3) . ?
C9 H9 0.9500 . ?
C10 Si2 1.880(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si2 1.883(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.882(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si3 1.888(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Si1 Si3 2.3425(12) 3_666 ?
Si1 Si2 2.3459(12) . ?
Si1 H1 1.44(4) . ?
Si2 Si3 2.3423(12) . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -179.8(3) . . . . ?
C7 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C8 179.2(3) . . . . ?
C4 C5 C6 C7 0.0(4) . . . . ?
C8 C5 C6 C7 -179.8(3) . . . . ?
O1 C2 C7 C6 179.4(3) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
C5 C6 C7 C2 0.6(5) . . . . ?
C4 C5 C8 C9 11.0(5) . . . . ?
C6 C5 C8 C9 -169.3(3) . . . . ?
C5 C8 C9 Si1 -177.8(2) . . . . ?
C7 C2 O1 C1 0.1(4) . . . . ?
C3 C2 O1 C1 -179.8(3) . . . . ?
C8 C9 Si1 Si3 121.6(3) . . . 3_666 ?
C8 C9 Si1 Si2 -113.9(3) . . . . ?
