#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:59:16 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/02/8100209.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_8100209
loop_
_publ_author_name
'Pu, Shou-Zhi'
'Shen, Liang'
'Xu, Jin-Kun'
'Wang, Ru-Ji'
'Xiao, Qiang'
'Liu, Gan'
_publ_section_title
;
Crystal structure of 3,3,4,4,5,5-hexafluoro-1,2-bis{5-
[2-(1,3-dithiocyclopentyl)]-2-methyl-3-thienyl}-cyclopent-1-ene, 
C₂₁H₁₈F₆S₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              473
_journal_page_last               474
_journal_volume                  219
_journal_year                    2004
_chemical_formula_moiety         'C21 H18 F6 S6'
_chemical_formula_sum            'C21 H18 F6 S6'
_chemical_formula_weight         576.71
_chemical_melting_point          103
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.750(11)
_cell_angle_beta                 100.612(10)
_cell_angle_gamma                105.477(11)
_cell_formula_units_Z            2
_cell_length_a                   10.7626(15)
_cell_length_b                   10.8709(16)
_cell_length_c                   12.6181(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1241.6(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.543
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8100209
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.39558(13) 0.26358(15) 0.99724(12) 0.0616(4) Uani 1 2 i d . . .
S2 S 0.56793(19) 0.3323(2) 1.28833(15) 0.0884(5) Uani 1 2 i d . . .
S3 S 0.7240(2) 0.1676(2) 1.17509(16) 0.0857(5) Uani 1 2 i d . . .
S4 S 0.26926(14) 0.01202(13) 0.46769(12) 0.0641(4) Uani 1 2 i d . . .
S5 S 0.0427(3) 0.1302(5) 0.3383(3) 0.1717(14) Uani 1 2 i d D . .
S6 S 0.2102(3) 0.0325(3) 0.19079(18) 0.1382(10) Uani 1 2 i d D . .
F1 F 0.8747(3) 0.3691(4) 0.9090(4) 0.0996(12) Uani 1 2 i d . . .
F2 F 0.8316(3) 0.5574(4) 0.9935(3) 0.0859(10) Uani 1 2 i d . . .
F3 F 0.9584(5) 0.4910(14) 0.7876(6) 0.270(6) Uani 1 2 i d . . .
F4 F 0.8667(10) 0.6335(7) 0.8402(5) 0.264(6) Uani 1 2 i d . . .
F5 F 0.7638(4) 0.3274(4) 0.5923(3) 0.1026(13) Uani 1 2 i d . . .
F6 F 0.6985(4) 0.5010(4) 0.6417(4) 0.1083(14) Uani 1 2 i d . . .
C1 C 0.6536(5) 0.3550(5) 0.8256(4) 0.0526(11) Uani 1 2 i d . . .
C2 C 0.6149(5) 0.3287(5) 0.7084(4) 0.0523(11) Uani 1 2 i d . . .
C3 C 0.7292(5) 0.4119(5) 0.6817(4) 0.0586(12) Uani 1 2 i d . . .
C4 C 0.8458(6) 0.4928(9) 0.7974(6) 0.101(3) Uani 1 2 i d . . .
C5 C 0.8031(5) 0.4452(6) 0.8864(4) 0.0597(12) Uani 1 2 i d . . .
C6 C 0.4479(5) 0.3128(5) 0.8934(4) 0.0531(11) Uani 1 2 i d . . .
C7 C 0.5759(5) 0.3120(5) 0.8972(4) 0.0507(11) Uani 1 2 i d . . .
C8 C 0.6304(5) 0.2716(5) 0.9857(4) 0.0561(12) Uani 1 2 i d . . .
H8A H 0.7166 0.2671 1.0002 0.067 Uiso 1 2 i calc R . .
C9 C 0.5453(5) 0.2406(5) 1.0460(4) 0.0568(12) Uani 1 2 i d . . .
C10 C 0.3576(5) 0.3531(6) 0.8187(5) 0.0643(13) Uani 1 2 i d . . .
H10A H 0.4016 0.3789 0.7666 0.096 Uiso 1 2 i calc R . .
H10B H 0.3402 0.4333 0.8713 0.096 Uiso 1 2 i calc R . .
H10C H 0.2731 0.2729 0.7702 0.096 Uiso 1 2 i calc R . .
C11 C 0.5660(6) 0.1984(6) 1.1464(5) 0.0696(14) Uani 1 2 i d . . .
H11A H 0.4903 0.1087 1.1219 0.083 Uiso 1 2 i calc R . .
C12 C 0.7483(8) 0.4293(8) 1.3354(7) 0.102(2) Uani 1 2 i d . . .
H12A H 0.7679 0.4790 1.2875 0.122 Uiso 1 2 i calc R . .
H12B H 0.7808 0.5002 1.4202 0.122 Uiso 1 2 i calc R . .
C13 C 0.8176(8) 0.3261(9) 1.3183(7) 0.102(2) Uani 1 2 i d . . .
H13A H 0.8232 0.3000 1.3839 0.123 Uiso 1 2 i calc R . .
H13B H 0.9095 0.3700 1.3198 0.123 Uiso 1 2 i calc R . .
C14 C 0.4149(5) 0.0948(5) 0.5912(4) 0.0523(11) Uani 1 2 i d . . .
C15 C 0.4847(5) 0.2310(5) 0.6113(4) 0.0498(10) Uani 1 2 i d . . .
C16 C 0.4204(5) 0.2661(5) 0.5232(4) 0.0540(11) Uani 1 2 i d . . .
H16A H 0.4559 0.3537 0.5227 0.065 Uiso 1 2 i calc R . .
C17 C 0.3023(5) 0.1587(5) 0.4405(4) 0.0603(12) Uani 1 2 i d . . .
C18 C 0.4481(6) 0.0128(5) 0.6580(5) 0.0650(13) Uani 1 2 i d . . .
H18A H 0.5317 0.0725 0.7243 0.097 Uiso 1 2 i calc R . .
H18B H 0.4580 -0.0719 0.6035 0.097 Uiso 1 2 i calc R . .
H18C H 0.3758 -0.0145 0.6888 0.097 Uiso 1 2 i calc R . .
C19 C 0.2138(5) 0.1606(6) 0.3359(5) 0.0751(16) Uani 1 2 i d D . .
H19A H 0.2519 0.2567 0.3421 0.090 Uiso 1 2 i calc R . .
C20 C -0.0399(14) -0.0466(13) 0.2189(13) 0.346(17) Uani 1 2 i d D . .
H20A H -0.0300 -0.1160 0.2468 0.415 Uiso 1 2 i calc R . .
H20B H -0.1361 -0.0677 0.1853 0.415 Uiso 1 2 i calc R . .
C21 C 0.0294(10) -0.0492(19) 0.1279(12) 0.322(15) Uani 1 2 i d D . .
H21A H -0.0028 -0.0001 0.0856 0.387 Uiso 1 2 i calc R . .
H21B H 0.0044 -0.1484 0.0686 0.387 Uiso 1 2 i calc R . .
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
S1 C6 1.725(5) . yes
S1 C9 1.734(5) . yes
S2 C12 1.798(8) . yes
S2 C11 1.811(6) . yes
S3 C13 1.801(8) . yes
S3 C11 1.818(6) . yes
S4 C17 1.719(5) . no
S4 C14 1.720(5) . no
S5 C20 1.763(9) . no
S5 C19 1.790(6) . no
S6 C21 1.781(9) . no
S6 C19 1.807(5) . no
F1 C5 1.342(6) . yes
F2 C5 1.335(6) . no
F3 C4 1.245(9) . yes
F4 C4 1.347(12) . no
F5 C3 1.338(6) . no
F6 C3 1.338(6) . no
C1 C2 1.351(6) . no
C1 C7 1.459(6) . yes
C1 C5 1.504(7) . no
C2 C15 1.469(6) . no
C2 C3 1.496(6) . no
C3 C4 1.491(8) . no
C4 C5 1.501(8) . no
C6 C7 1.372(7) . yes
C6 C10 1.494(7) . yes
C7 C8 1.435(7) . no
C8 C9 1.349(7) . no
C8 H8A 0.9300 . no
C9 C11 1.506(7) . yes
C10 H10A 0.9600 . no
C10 H10B 0.9600 . no
C10 H10C 0.9600 . no
C11 H11A 0.9800 . no
C12 C13 1.476(10) . no
C12 H12A 0.9700 . no
C12 H12B 0.9700 . no
C13 H13A 0.9700 . no
C13 H13B 0.9700 . no
C14 C15 1.367(6) . no
C14 C18 1.508(7) . no
C15 C16 1.430(7) . no
C16 C17 1.358(7) . no
C16 H16A 0.9300 . no
C17 C19 1.489(7) . no
C18 H18A 0.9600 . no
C18 H18B 0.9600 . no
C18 H18C 0.9600 . no
C19 H19A 0.9800 . no
C20 C21 1.475(10) . no
C20 H20A 0.9700 . no
C20 H20B 0.9700 . no
C21 H21A 0.9700 . no
C21 H21B 0.9700 . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122481
