#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/67/1556737.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_1556737
loop_
_publ_author_name
'Lumpi, Daniel'
'Kautny, Paul'
'Stöger, Berthold'
'Fröhlich, Johannes'
_publ_section_title
;
 Crystal chemistry of layered structures formed by linear rigid
 silyl-capped molecules.
;
_journal_issue                   'Pt 5'
_journal_name_full               IUCrJ
_journal_page_first              584
_journal_page_last               600
_journal_paper_doi               10.1107/S2052252515011665
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C22 H30 S2 Si2'
_chemical_formula_weight         414.8
_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_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.343(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.148(6)
_cell_length_b                   6.8690(12)
_cell_length_c                   10.3442(18)
_cell_measurement_reflns_used    18955
_cell_measurement_temperature    100
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.4
_cell_volume                     2400.7(7)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38270
_diffrn_reflns_theta_full        35
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.1472
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.41
_refine_ls_goodness_of_fit_ref   2.19
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    60
_refine_ls_number_parameters     118
_refine_ls_number_reflns         5255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.0035
_refine_ls_shift/su_mean         0.0006
_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          0.0435
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                4193
_reflns_number_total             5255
_reflns_threshold_expression     I>3σ(I)
_publcif_datablock.id            {4740eb5d-65a9-4075-bc68-4cd2da624df7}
_cod_data_source_file            yc5004.cif
_cod_data_source_block           BSEM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1556737
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
S S 0.419611(6) 0.11777(3) 0.11095(2) Uani 0.01837(6) 8 1 d
Si Si 0.321272(7) 0.35715(3) 0.43975(2) Uani 0.01769(7) 8 1 d
C1 C 0.46995(2) 0.42787(11) 0.06768(8) Uani 0.01359(19) 8 1 d
C2 C 0.49845(2) 0.30281(11) 0.02820(8) Uani 0.0156(2) 8 1 d
C3 C 0.47204(2) 0.62626(11) 0.03738(8) Uani 0.0155(2) 8 1 d
C4 C 0.43845(2) 0.35546(11) 0.13903(8) Uani 0.0140(2) 8 1 d
C5 C 0.42532(2) 0.46355(12) 0.23315(8) Uani 0.0165(2) 8 1 d
C6 C 0.39321(2) 0.41453(12) 0.30064(8) Uani 0.0171(2) 8 1 d
C7 C 0.36568(3) 0.38581(12) 0.35998(9) Uani 0.0185(2) 8 1 d
C8 C 0.30424(3) 0.60690(14) 0.47498(11) Uani 0.0328(3) 8 1 d
C9 C 0.33321(3) 0.21502(14) 0.59275(9) Uani 0.0254(3) 8 1 d
C10 C 0.28334(3) 0.22535(19) 0.32517(11) Uani 0.0366(3) 8 1 d
C11 C 0.41142(3) 0.09948(12) -0.06499(9) Uani 0.0220(2) 8 1 d
H2 H 0.497455 0.166172 0.046963 Uiso 0.0187 8 1 d
H3 H 0.452654 0.714258 0.06259 Uiso 0.0186 8 1 d
H5 H 0.438836 0.583836 0.256514 Uiso 0.0198 8 1 d
H81 H 0.27977 0.598682 0.51013 Uiso 0.0394 8 1 d
H82 H 0.323867 0.669084 0.537266 Uiso 0.0394 8 1 d
H83 H 0.300301 0.681531 0.395692 Uiso 0.0394 8 1 d
H91 H 0.31118 0.219313 0.640727 Uiso 0.0305 8 1 d
H92 H 0.338531 0.082339 0.571889 Uiso 0.0305 8 1 d
H93 H 0.356114 0.269829 0.644875 Uiso 0.0305 8 1 d
H101 H 0.261133 0.194452 0.368688 Uiso 0.044 8 1 d
H102 H 0.274733 0.306195 0.25075 Uiso 0.044 8 1 d
H103 H 0.294552 0.107359 0.2969 Uiso 0.044 8 1 d
H111 H 0.397377 -0.018702 -0.090426 Uiso 0.0264 8 1 d
H112 H 0.396098 0.208936 -0.101064 Uiso 0.0264 8 1 d
H113 H 0.436429 0.098479 -0.097055 Uiso 0.0264 8 1 d
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C7 Si C8 . . 106.87(5)
C7 Si C9 . . 110.24(4)
C7 Si C10 . . 108.04(5)
C8 Si C9 . . 110.72(5)
C8 Si C10 . . 111.37(5)
C9 Si C10 . . 109.54(5)
C2 C1 C3 . . 118.05(7)
C2 C1 C4 . . 121.73(7)
C3 C1 C4 . . 120.22(7)
C1 C2 C3 . 3_665 120.86(7)
C1 C2 H2 . . 119.57
C3 C2 H2 3_665 . 119.57
C1 C3 C2 . 3_665 121.09(7)
C1 C3 H3 . . 119.46
C2 C3 H3 3_665 . 119.46
S C4 C1 . . 120.29(6)
S C4 C5 . . 118.43(6)
C1 C4 C5 . . 121.12(7)
C4 C5 C6 . . 125.66(8)
C4 C5 H5 . . 117.17
C6 C5 H5 . . 117.17
C5 C6 C7 . . 175.65(9)
Si C7 C6 . . 174.87(7)
Si C8 H81 . . 109.47
Si C8 H82 . . 109.47
Si C8 H83 . . 109.47
H81 C8 H82 . . 109.47
H81 C8 H83 . . 109.47
H82 C8 H83 . . 109.47
Si C9 H91 . . 109.47
Si C9 H92 . . 109.47
Si C9 H93 . . 109.47
H91 C9 H92 . . 109.47
H91 C9 H93 . . 109.47
H92 C9 H93 . . 109.47
Si C10 H101 . . 109.47
Si C10 H102 . . 109.47
Si C10 H103 . . 109.47
H101 C10 H102 . . 109.47
H101 C10 H103 . . 109.47
H102 C10 H103 . . 109.47
H111 C11 H112 . . 109.47
H111 C11 H113 . . 109.47
H112 C11 H113 . . 109.47
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S C4 . 1.7634(9)
Si C7 . 1.8391(11)
Si C8 . 1.8644(12)
Si C9 . 1.8539(11)
Si C10 . 1.8593(12)
C1 C2 . 1.4025(12)
C1 C3 . 1.4024(12)
C1 C4 . 1.4765(12)
C2 C3 3_665 1.3826(12)
C2 H2 . 0.96
C3 H3 . 0.96
C4 C5 . 1.3516(12)
C5 C6 . 1.4232(13)
C5 H5 . 0.96
C6 C7 . 1.2112(13)
C8 H81 . 0.96
C8 H82 . 0.96
C8 H83 . 0.96
C9 H91 . 0.96
C9 H92 . 0.96
C9 H93 . 0.96
C10 H101 . 0.96
C10 H102 . 0.96
C10 H103 . 0.96
C11 H111 . 0.96
C11 H112 . 0.96
C11 H113 . 0.96
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168305919
