#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/79/2107966.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_2107966
loop_
_publ_author_name
'Lumpi, Daniel'
'Kautny, Paul'
'Stöger, Berthold'
'Fröhlich, Johannes'
_publ_section_title
;
 Crystal chemistry of trialkylsilyl-capped
 (3Z)-4-(methylthio)-3-penten-1-yne: polymorphism, twinning and
 ambiguity of order--disorder descriptions
;
_journal_coeditor_code           PS5052
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              753
_journal_page_last               762
_journal_paper_doi               10.1107/S2052520616010969
_journal_volume                  72
_journal_year                    2016
_chemical_formula_sum            'C9 H16 S Si'
_chemical_formula_weight         184.4
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.6366(4)
_cell_length_b                   11.0112(8)
_cell_length_c                   17.8309(14)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.3
_cell_volume                     1106.69(14)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38182
_diffrn_reflns_theta_full        30.11
_diffrn_reflns_theta_max         30.11
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.1062
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
'  1894 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.42(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    64
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.0170
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0276
_refine_ls_wR_factor_ref         0.0281
_reflns_number_gt                2933
_reflns_number_total             3254
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ps5052sup1.cif
_cod_data_source_block           Z_TMS
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_original_formula_sum        'C9 H16 S1 Si1'
_cod_database_code               2107966
_cod_database_fobs_code          2107966
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z
loop_
_atom_site_type_symbol
_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_calc_flag
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Si Si1 0.98990(6) -0.02554(3) 1.168225(16) 0.01605(8) Uani d 1 4
S S1 0.38834(6) 0.10725(3) 0.948364(18) 0.02382(8) Uani d 1 4
C C1 0.1672(2) -0.10125(11) 0.89055(6) 0.0221(3) Uani d 1 4
C C2 0.35155(19) -0.05044(9) 0.94238(6) 0.0158(3) Uani d 1 4
C C3 0.4964(2) -0.12187(10) 0.98250(6) 0.0187(3) Uani d 1 4
C C4 0.6658(2) -0.08006(10) 1.03625(6) 0.0183(3) Uani d 1 4
C C5 0.8048(2) -0.05183(10) 1.08454(6) 0.0182(3) Uani d 1 4
C C6 1.1716(2) 0.11360(11) 1.15614(7) 0.0264(4) Uani d 1 4
C C7 1.1814(2) -0.16148(11) 1.18122(7) 0.0279(4) Uani d 1 4
C C8 0.7861(2) -0.00952(14) 1.24955(7) 0.0306(4) Uani d 1 4
C C9 0.1116(3) 0.16835(12) 0.91647(8) 0.0358(4) Uani d 1 4
H H11 0.190716 -0.069062 0.841069 0.0265 Uiso d 1 4
H H12 0.180628 -0.18813 0.889164 0.0265 Uiso d 1 4
H H13 0.012292 -0.079083 0.908227 0.0265 Uiso d 1 4
H H31 0.485443 -0.207902 0.974498 0.0224 Uiso d 1 4
H H61 1.269076 0.125349 1.199686 0.0317 Uiso d 1 4
H H62 1.270624 0.105007 1.11267 0.0317 Uiso d 1 4
H H63 1.068997 0.182447 1.149824 0.0317 Uiso d 1 4
H H71 1.262127 -0.155937 1.228511 0.0335 Uiso d 1 4
H H72 1.085073 -0.233357 1.180434 0.0335 Uiso d 1 4
H H73 1.295917 -0.165297 1.141435 0.0335 Uiso d 1 4
H H81 0.877144 -0.003309 1.294888 0.0368 Uiso d 1 4
H H82 0.691507 0.062314 1.243469 0.0368 Uiso d 1 4
H H83 0.684327 -0.079288 1.252308 0.0368 Uiso d 1 4
H H91 0.117803 0.255434 0.918207 0.0429 Uiso d 1 4
H H92 0.082934 0.142434 0.865873 0.0429 Uiso d 1 4
H H93 -0.014171 0.139938 0.948245 0.0429 Uiso d 1 4
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Si1 0.01340(13) 0.02014(14) 0.01461(13) -0.00062(13) -0.00145(13) 0.00132(12) Si
S1 0.02657(15) 0.01739(13) 0.02748(16) 0.00082(13) -0.00728(13) 0.00072(12) S
C1 0.0212(6) 0.0258(6) 0.0192(6) -0.0031(5) -0.0054(5) -0.0002(5) C
C2 0.0160(5) 0.0182(5) 0.0131(5) -0.0018(4) 0.0003(4) -0.0020(4) C
C3 0.0213(5) 0.0165(5) 0.0184(5) -0.0002(5) -0.0028(5) -0.0010(4) C
C4 0.0192(6) 0.0166(5) 0.0189(6) 0.0021(4) 0.0007(4) 0.0029(4) C
C5 0.0184(5) 0.0187(5) 0.0175(5) 0.0016(4) 0.0007(4) 0.0009(4) C
C6 0.0275(7) 0.0250(6) 0.0268(7) -0.0061(5) -0.0043(5) 0.0054(5) C
C7 0.0251(7) 0.0256(6) 0.0331(8) 0.0024(5) -0.0087(6) 0.0046(5) C
C8 0.0196(6) 0.0531(9) 0.0193(6) -0.0051(6) 0.0011(5) -0.0061(6) C
C9 0.0359(8) 0.0321(7) 0.0393(8) 0.0164(7) -0.0089(7) -0.0074(6) C
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C5 Si1 C6 110.37(5)
C5 Si1 C7 107.63(5)
C5 Si1 C8 107.26(6)
C6 Si1 C7 111.02(6)
C6 Si1 C8 110.69(6)
C7 Si1 C8 109.75(6)
C2 C1 H11 109.47
C2 C1 H12 109.47
C2 C1 H13 109.47
H11 C1 H12 109.47
H11 C1 H13 109.47
H12 C1 H13 109.47
S1 C2 C1 119.31(8)
S1 C2 C3 118.48(8)
C1 C2 C3 122.16(10)
C2 C3 C4 125.16(10)
C2 C3 H31 117.42
C4 C3 H31 117.42
C3 C4 C5 175.43(12)
Si1 C5 C4 170.70(10)
Si1 C6 H61 109.47
Si1 C6 H62 109.47
Si1 C6 H63 109.47
H61 C6 H62 109.47
H61 C6 H63 109.47
H62 C6 H63 109.47
Si1 C7 H71 109.47
Si1 C7 H72 109.47
Si1 C7 H73 109.47
H71 C7 H72 109.47
H71 C7 H73 109.47
H72 C7 H73 109.47
Si1 C8 H81 109.47
Si1 C8 H82 109.47
Si1 C8 H83 109.47
H81 C8 H82 109.47
H81 C8 H83 109.47
H82 C8 H83 109.47
H91 C9 H92 109.47
H91 C9 H93 109.47
H92 C9 H93 109.47
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Si1 C5 1.8435(12)
Si1 C6 1.8553(13)
Si1 C7 1.8600(13)
Si1 C8 1.8584(13)
S1 C2 1.7519(11)
C1 C2 1.4988(16)
C1 H11 0.96
C1 H12 0.96
C1 H13 0.96
C2 C3 1.3405(15)
C3 C4 1.4291(16)
C3 H31 0.96
C4 C5 1.2052(16)
C6 H61 0.96
C6 H62 0.96
C6 H63 0.96
C7 H71 0.96
C7 H72 0.96
C7 H73 0.96
C8 H81 0.96
C8 H82 0.96
C8 H83 0.96
C9 H91 0.96
C9 H92 0.96
C9 H93 0.96
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 125497306
