#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:17:10 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301807 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/35/2243566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243566
loop_
_publ_author_name
'Krupp, Anna'
'Barth, Eva Rebecca'
'Seymen, Rana'
'Strohmann, Carsten'
_publ_section_title
;
 Crystal structures, Hirshfeld atom refinements and Hirshfeld surface
 analyses of tris(4,5-dihydrofuran-2-yl)methylsilane and
 tris(4,5-dihydrofuran-2-yl)phenylsilane
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1514
_journal_page_last               1519
_journal_paper_doi               10.1107/S2056989020011470
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C18 H20 O3 Si'
_chemical_formula_sum            'C18 H20 O3 Si'
_chemical_formula_weight         312.4443
_chemical_name_common            B1807HAR
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Tonto 20.01.31 github v. d26b49d'
_cell_angle_alpha                90.000000000
_cell_angle_beta                 99.743(4)
_cell_angle_gamma                90.000000000
_cell_formula_units_Z            4
_cell_length_a                   9.4936(6)
_cell_length_b                   8.6802(7)
_cell_length_c                   19.747(2)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.57
_cell_volume                     1603.8(2)
_computing_structure_refinement
;
TONTO (Jayatilaka & Grimwood, 2003)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25027
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.585
_diffrn_reflns_theta_min         2.177
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.5655
_exptl_absorpt_correction_T_min  0.4836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.583
_exptl_crystal_size_min          0.362
_refine_diff_density_max         0.2580
_refine_diff_density_min         -0.1754
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.0711
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.0024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/σ(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0208
_refine_ls_wR_factor_gt          0.0208
_refine_ls_wR_factor_ref         0.0208
_reflns_number_gt                5359
_reflns_number_total             5359
_reflns_threshold_expression     'F>0 & F/σ(F)>3.0 & |F_calc|>10⁻³'
_cod_data_source_file            wm5561sup1.cif
_cod_data_source_block           2HAR
_cod_database_code               2243566
_cod_database_fobs_code          2243566
loop_
_symmetry_equiv_pos_as_xyz
'+x, +y, +z'
'-x, -y, -z'
'-x, +y+1/2, -z+1/2'
'+x, -y+1/2, +z+1/2'
loop_
_atom_site_label
_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_disorder_group
Si1 0.747546(14) 0.582292(15) 0.612664(7) 0.01528(6) Uani 1.00 0
O1 0.84901(5) 0.80558(4) 0.53062(2) 0.0292(2) Uani 1.00 0
O2 0.89013(4) 0.53540(5) 0.74723(2) 0.0314(2) Uani 1.00 0
H16 0.2846(9) 0.9319(11) 0.6920(5) 0.074(7) Uani 1.00 0
O3 0.76344(4) 0.26862(4) 0.57700(2) 0.0272(2) Uani 1.00 0
C1 0.80726(5) 0.65332(6) 0.53303(2) 0.0174(2) Uani 1.00 0
C2 0.81512(6) 0.57618(7) 0.47531(3) 0.0227(2) Uani 1.00 0
C3 0.86534(7) 0.68228(7) 0.42380(3) 0.0264(3) Uani 1.00 0
H3a 0.9585(9) 0.6409(10) 0.4044(5) 0.063(6) Uani 1.00 0
H3b 0.7823(9) 0.7044(12) 0.3813(4) 0.066(6) Uani 1.00 0
C4 0.90164(8) 0.82785(7) 0.46665(3) 0.0301(3) Uani 1.00 0
H4a 0.8576(12) 0.9288(11) 0.4439(5) 0.086(8) Uani 1.00 0
H4b 1.0174(10) 0.8428(12) 0.4793(5) 0.078(7) Uani 1.00 0
C5 0.90593(5) 0.58701(6) 0.68281(2) 0.0183(2) Uani 1.00 0
C6 1.03741(6) 0.63895(7) 0.68061(3) 0.0233(2) Uani 1.00 0
H6 1.0707(8) 0.6836(11) 0.6349(4) 0.054(6) Uani 1.00 0
C7 1.12977(6) 0.62511(8) 0.75034(3) 0.0281(3) Uani 1.00 0
H7a 1.2215(9) 0.5525(13) 0.7488(5) 0.076(7) Uani 1.00 0
H7b 1.1704(10) 0.7364(10) 0.7693(5) 0.071(7) Uani 1.00 0
C8 1.02519(7) 0.55702(9) 0.79273(3) 0.0318(3) Uani 1.00 0
H8a 1.0062(10) 0.6346(16) 0.8331(6) 0.101(9) Uani 1.00 0
H8b 1.0587(10) 0.4467(14) 0.8157(7) 0.101(9) Uani 1.00 0
C9 0.67596(5) 0.38297(6) 0.59582(2) 0.0176(2) Uani 1.00 0
C10 0.54408(6) 0.33323(6) 0.59894(3) 0.0221(2) Uani 1.00 0
H10 0.4616(8) 0.4016(9) 0.6120(5) 0.051(6) Uani 1.00 0
C11 0.53018(7) 0.16494(7) 0.58067(4) 0.0312(3) Uani 1.00 0
H11a 0.4968(10) 0.1008(11) 0.6216(5) 0.069(7) Uani 1.00 0
H11b 0.4532(8) 0.1460(10) 0.5330(5) 0.058(6) Uani 1.00 0
C12 0.68277(7) 0.12475(7) 0.57208(3) 0.0298(3) Uani 1.00 0
H12a 0.6906(10) 0.0754(10) 0.5224(5) 0.064(6) Uani 1.00 0
H12b 0.7323(10) 0.0499(10) 0.6124(5) 0.076(7) Uani 1.00 0
C13 0.60087(5) 0.70104(6) 0.63796(2) 0.0178(2) Uani 1.00 0
C14 0.46947(6) 0.71578(6) 0.59372(3) 0.0222(2) Uani 1.00 0
H14 0.4539(8) 0.6612(10) 0.5433(4) 0.050(5) Uani 1.00 0
C15 0.35609(6) 0.79613(7) 0.61351(3) 0.0287(3) Uani 1.00 0
H15 0.2540(8) 0.8044(11) 0.5787(5) 0.062(6) Uani 1.00 0
C16 0.37264(7) 0.86670(7) 0.67727(3) 0.0322(3) Uani 1.00 0
C17 0.50259(7) 0.85587(7) 0.72103(3) 0.0340(3) Uani 1.00 0
H17 0.5195(10) 0.9123(11) 0.7706(5) 0.072(7) Uani 1.00 0
C18 0.61593(7) 0.77294(7) 0.70210(3) 0.0260(3) Uani 1.00 0
H2 0.7895(10) 0.4556(9) 0.4679(4) 0.056(6) Uani 1.00 0
H18 0.7151(9) 0.7604(10) 0.7373(4) 0.055(6) Uani 1.00 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si1 C1 O1 . . . 118.36(3) yes
Si1 C5 O2 . . . 118.53(3) yes
Si1 C9 O3 . . . 119.68(3) yes
Si1 C1 C2 . . . 128.55(4) yes
Si1 C5 C6 . . . 128.62(4) yes
Si1 C9 C10 . . . 127.36(4) yes
Si1 C13 C14 . . . 120.58(4) yes
Si1 C13 C18 . . . 121.50(4) yes
O1 C1 C2 . . . 113.09(4) yes
O1 C4 C3 . . . 107.11(4) yes
O2 C5 C6 . . . 112.81(5) yes
O2 C8 C7 . . . 107.48(5) yes
O3 C9 C10 . . . 112.96(5) yes
O3 C12 C11 . . . 107.10(5) yes
O1 C4 H4a . . . 108.4(5) yes
O1 C4 H4b . . . 107.4(5) yes
O2 C8 H8a . . . 107.3(5) yes
O2 C8 H8b . . . 108.1(6) yes
O3 C12 H12a . . . 106.4(5) yes
O3 C12 H12b . . . 108.1(5) yes
C1 Si1 C5 . . . 107.29(2) yes
C1 Si1 C9 . . . 108.03(2) yes
C1 Si1 C13 . . . 112.96(2) yes
C5 Si1 C9 . . . 112.08(2) yes
C5 Si1 C13 . . . 109.47(2) yes
C9 Si1 C13 . . . 107.08(2) yes
C1 O1 C4 . . . 107.51(4) yes
C5 O2 C8 . . . 107.87(4) yes
C9 O3 C12 . . . 107.43(4) yes
C1 C2 C3 . . . 109.84(5) yes
C2 C3 C4 . . . 101.48(4) yes
C5 C6 C7 . . . 110.24(5) yes
C6 C7 C8 . . . 101.58(5) yes
C9 C10 C11 . . . 110.34(5) yes
C10 C11 C12 . . . 101.65(5) yes
C13 C14 C15 . . . 121.27(5) yes
C13 C18 C17 . . . 120.48(6) yes
C14 C13 C18 . . . 117.88(5) yes
C14 C15 C16 . . . 120.16(6) yes
C15 C16 C17 . . . 119.30(5) yes
C16 C17 C18 . . . 120.89(5) yes
C1 C2 H2 . . . 124.0(4) yes
C2 C3 H3a . . . 114.0(5) yes
C2 C3 H3b . . . 111.4(5) yes
C3 C2 H2 . . . 126.2(4) yes
C3 C4 H4a . . . 114.9(6) yes
C3 C4 H4b . . . 110.4(5) yes
C4 C3 H3a . . . 110.4(5) yes
C4 C3 H3b . . . 110.8(6) yes
C5 C6 H6 . . . 123.9(4) yes
C6 C7 H7a . . . 111.6(6) yes
C6 C7 H7b . . . 111.3(5) yes
C7 C6 H6 . . . 125.9(4) yes
C7 C8 H8a . . . 111.7(6) yes
C7 C8 H8b . . . 113.6(6) yes
C8 C7 H7a . . . 113.1(5) yes
C8 C7 H7b . . . 112.6(5) yes
C9 C10 H10 . . . 125.0(4) yes
C10 C11 H11a . . . 110.4(5) yes
C10 C11 H11b . . . 111.6(5) yes
C11 C10 H10 . . . 124.7(4) yes
C11 C12 H12a . . . 113.7(5) yes
C11 C12 H12b . . . 111.2(6) yes
C12 C11 H11a . . . 111.9(5) yes
C12 C11 H11b . . . 112.0(5) yes
C13 C14 H14 . . . 119.9(4) yes
C13 C18 H18 . . . 118.9(4) yes
C14 C15 H15 . . . 120.1(5) yes
C15 C14 H14 . . . 118.8(4) yes
C15 C16 H16 . . . 119.9(6) yes
C16 C15 H15 . . . 119.7(5) yes
C16 C17 H17 . . . 120.9(5) yes
C17 C16 H16 . . . 120.8(6) yes
C17 C18 H18 . . . 120.6(4) yes
C18 C17 H17 . . . 118.2(5) yes
H3a C3 H3b . . . 108.7(7) yes
H4a C4 H4b . . . 108.3(8) yes
H7a C7 H7b . . . 106.8(7) yes
H8a C8 H8b . . . 108.4(10) yes
H11a C11 H11b . . . 109.2(7) yes
H12a C12 H12b . . . 110.1(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C1 . . 1.8643(5) yes
Si1 C5 . . 1.8646(5) yes
Si1 C9 . . 1.8680(5) yes
Si1 C13 . . 1.8672(5) yes
O1 C1 . . 1.3830(6) yes
O1 C4 . . 1.4479(6) yes
O2 C5 . . 1.3804(6) yes
O2 C8 . . 1.4481(7) yes
O3 C9 . . 1.3847(6) yes
O3 C12 . . 1.4596(7) yes
C1 C2 . . 1.3350(7) yes
C2 C3 . . 1.5081(7) yes
C3 C4 . . 1.5272(8) yes
C5 C6 . . 1.3348(7) yes
C6 C7 . . 1.5069(8) yes
C7 C8 . . 1.5222(8) yes
C9 C10 . . 1.3356(7) yes
C10 C11 . . 1.5052(8) yes
C11 C12 . . 1.5271(9) yes
C13 C14 . . 1.4025(7) yes
C13 C18 . . 1.3975(7) yes
C14 C15 . . 1.3929(7) yes
C15 C16 . . 1.3851(9) yes
C16 C17 . . 1.3844(10) yes
C17 C18 . . 1.3971(8) yes
C2 H2 . . 1.079(7) yes
C3 H3a . . 1.082(8) yes
C3 H3b . . 1.067(9) yes
C4 H4a . . 1.039(9) yes
C4 H4b . . 1.093(9) yes
C6 H6 . . 1.077(7) yes
C7 H7a . . 1.080(9) yes
C7 H7b . . 1.083(8) yes
C8 H8a . . 1.081(9) yes
C8 H8b . . 1.085(10) yes
C10 H10 . . 1.049(8) yes
C11 H11a . . 1.072(9) yes
C11 H11b . . 1.102(8) yes
C12 H12a . . 1.085(8) yes
C12 H12b . . 1.072(9) yes
C14 H14 . . 1.089(8) yes
C15 H15 . . 1.092(8) yes
C16 H16 . . 1.089(7) yes
C17 H17 . . 1.083(9) yes
C18 H18 . . 1.076(8) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 15824041
