#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/95/2009596.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_2009596
loop_
_publ_author_name
'Pang, L.'
'Hynes, R. C.'
'Whitehead, M. A.'
_publ_section_title
;
 Tris(5-acetyl-3-thienyl)methane--tetrachloromethane (2/1) inclusion
 compound
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              615
_journal_page_last               617
_journal_paper_doi               10.1107/S0108270193009072
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H16 O3 S3,C Cl4'
_chemical_formula_sum            'C39 H32 Cl4 O6 S6'
_chemical_formula_weight         930.8
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                88.90(2)
_cell_angle_beta                 77.46(2)
_cell_angle_gamma                78.77(2)
_cell_formula_units_Z            2
_cell_length_a                   11.638(3)
_cell_length_b                   13.684(3)
_cell_length_c                   14.235(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      12.5
_cell_volume                     2169.9(11)
_diffrn_measurement_device       Rigaku
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6016
_diffrn_reflns_theta_max         22.45
_diffrn_standards_decay_%        0.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.59
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      1.42
_exptl_crystal_density_method    'flotation in KI/H~2~O'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.81
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     523
_refine_ls_number_reflns         3227
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.098
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          3227
_reflns_number_total             5682
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            cd1049.cif
_cod_data_source_block           cd1049_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2170.0(10)
_cod_database_code               2009596
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) -.0533(2) .4386(2) .6826(2)
S(2) .1310(2) .08850(10) .36950(10)
S(3) .4920(2) .0824(2) .6499(2)
O(1) .0487(6) .6132(4) .6079(4)
O(2) .1645(5) -.1227(3) .3094(3)
O(3) .3797(5) .0706(4) .9281(3)
C(1) .1415(6) .1601(5) .6417(4)
C(2) .0945(6) .2711(5) .6478(4)
C(3) -.0206(6) .3123(5) .6895(5)
C(4) .0892(7) .4396(5) .6224(5)
C(5) .1603(7) .3455(5) .6087(4)
C(6) .1272(9) .5354(6) .5928(6)
C(7) .2536(10) .5356(6) .5502(7)
C(8) .1412(6) .1147(5) .5452(4)
C(9) .1235(7) .1658(5) .4650(5)
C(10) .1588(6) -.0152(4) .4369(4)
C(11) .1626(6) .0101(4) .5279(4)
C(12) .1737(6) -.1137(5) .3917(5)
C(13) .2016(8) -.2021(5) .4536(6)
C(14) .2653(6) .1315(4) .6644(4)
C(15) .3714(7) .1161(6) .5991(5)
C(16) .4010(6) .0874(5) .7634(5)
C(17) .2818(6) .1147(4) .7615(5)
C(18) .4505(6) .0653(5) .8500(5)
C(19) .5825(7) .0367(6) .8409(6)
S(1)' .4792(2) .2187(2) .1441(2)
S(2)' .1214(2) .37800(10) -.12780(10)
S(3)' -.0841(2) .09620(10) .21170(10)
O(1)' .3997(6) .2922(6) .4166(4)
O(2)' .1878(3) .5681(3) -.1994(3)
O(3)' -.0076(5) -.1062(4) .1207(4)
C(1)' .1257(4) .3007(4) .1485(4)
C(2)' .2520(6) .2777(4) .1682(5)
C(3)' .3522(6) .2404(6) .1001(5)
C(4)' .3981(7) .2604(5) .2573(5)
C(5)' .2749(6) .2921(5) .2630(5)
C(6)' .4588(8) .2611(7) .3379(6)
C(7)' .5912(9) .2241(9) .3229(7)
C(8)' .1273(6) .3474(4) .0498(4)
C(9)' .1059(6) .3038(5) -.0292(5)
C(10)' .1573(6) .4689(4) -.0638(4)
C(11)' .1568(6) .4425(4) .0292(4)
C(12)' .1881(6) .5590(5) -.1131(5)
C(13)' .2194(7) .6363(5) -.0570(6)
C(14)' .0685(6) .2094(4) .1595(4)
C(15)' -.0417(6) .2088(5) .2159(5)
C(16)' .0495(6) .0468(5) .1330(4)
C(17)' .1211(6) .1158(4) .1122(4)
C(18)' .0694(6) -.0560(5) .0967(5)
C(19)' .1862(7) -.0965(5) .0311(6)
C(20) .4522(8) .6037(7) .1936(7)
Cl(1) .3308(3) .6969(2) .2099(3)
Cl(2) .5344(5) .6194(4) .0806(4)
Cl(3) .5440(7) .6191(6) .2717(6)
Cl(4) .4143(7) .4949(4) .2037(6)
Cl(2)' .5685(9) .6545(7) .1955(9)
Cl(3)' .4192(15) .5362(9) .2969(9)
Cl(4)' .4830(13) .5178(9) .1037(10)
H(1) .081 .127 .696
H(3) -.084 .269 .726
H(5) .254 .330 .573
H(7A) .263 .567 .479
H(7B) .292 .578 .595
H(7C) .305 .460 .542
H(9) .106 .246 .462
H(11) .179 -.044 .582
H(13A) .134 -.247 .461
H(13B) .287 -.248 .421
H(13C) .205 -.178 .525
H(15) .378 .126 .523
H(17) .210 .123 .825
H(19A) .614 .088 .881
H(19B) .606 -.037 .867
H(19C) .628 .037 .766
H(1)' .072 .356 .201
H(3)' .351 .227 .026
H(5)' .210 .323 .327
H(7A)' .615 .162 .368
H(7B)' .636 .282 .338
H(7C)' .631 .200 .249
H(9)' .082 .231 -.029
H(11)' .177 .489 .081
H(13A)' .158 .706 -.058
H(13B)' .309 .647 -.088
H(14C)' .215 .614 .017
H(15)' -.096 .272 .260
H(17)' .209 .100 .065
H(19A)' .175 -.120 -.038
H(19B)' .235 -.159 .062
H(19C)' .242 -.041 .019
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(3) S(1) C(4) 90.9(3) yes
C(9) S(2) C(10) 91.5(3) yes
C(15) S(3) C(16) 91.5(3) yes
C(2) C(1) C(8) 112.4(5) yes
C(2) C(1) C(14) 112.9(5) yes
C(8) C(1) C(14) 110.3(5) yes
C(1) C(2) C(3) 122.7(6) yes
C(1) C(2) C(5) 126.0(6) yes
C(3) C(2) C(5) 111.2(6) yes
S(1) C(3) C(2) 113.8(5) yes
S(1) C(4) C(5) 112.7(5) yes
S(1) C(4) C(6) 120.7(6) yes
C(5) C(4) C(6) 126.6(7) yes
C(2) C(5) C(4) 111.5(6) yes
C(9) C(8) C(11) 111.3(5) yes
S(2) C(9) C(8) 112.5(5) yes
S(2) C(10) C(11) 111.3(5) yes
S(2) C(10) C(12) 118.5(4) yes
C(11) C(10) C(12) 130.2(6) yes
C(8) C(11) C(10) 113.4(5) yes
O(2) C(12) C(10) 121.4(6) yes
O(2) C(12) C(13) 122.5(6) yes
C(10) C(12) C(13) 116.0(6) yes
C(1) C(14) C(15) 125.9(6) yes
C(1) C(14) C(17) 122.1(5) yes
C(15) C(14) C(17) 112.0(6) yes
S(3) C(15) C(14) 113.1(5) yes
S(3) C(16) C(17) 112.2(5) yes
O(1) C(6) C(4) 117.4(8) yes
O(1) C(6) C(7) 122.8(8) yes
C(4) C(6) C(7) 119.8(7) yes
C(1) C(8) C(9) 126.1(6) yes
C(1) C(8) C(11) 122.6(5) yes
C(16) C(18) C(19) 120.0(6) yes
S(3) C(16) C(18) 121.9(5) yes
C(17) C(16) C(18) 125.9(6) yes
C(14) C(17) C(16) 111.3(6) yes
O(3) C(18) C(16) 117.8(6) yes
O(3) C(18) C(19) 122.2(6) yes
Cl(1) C(20) Cl(2) 105.3(6) yes
Cl(1) C(20) Cl(3) 110.6(6) yes
Cl(1) C(20) Cl(4) 111.6(6) yes
Cl(2) C(20) Cl(3) 105.1(6) yes
Cl(2) C(20) Cl(4) 111.8(6) yes
Cl(3) C(20) Cl(4) 112.0(7) yes
Cl(1) C(20) Cl(2)' 107.0(6) yes
Cl(1) C(20) Cl(3)' 101.3(7) yes
Cl(1) C(20) Cl(4)' 122.2(8) yes
Cl(2)' C(20) Cl(3)' 109.9(9) yes
Cl(2)' C(20) Cl(4)' 111.6(8) yes
Cl(3)' C(20) Cl(4)' 103.8(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(3) 1.701(7) yes
S(1) C(4) 1.697(8) yes
S(2) C(9) 1.715(7) yes
S(2) C(10) 1.715(6) yes
S(3) C(15) 1.698(7) yes
S(3) C(16) 1.723(7) yes
O(1) C(6) 1.250(10) yes
O(2) C(12) 1.210(8) yes
O(3) C(18) 1.225(9) yes
C(1) C(2) 1.508(9) yes
C(1) C(8) 1.519(9) yes
C(1) C(14) 1.519(9) yes
C(2) C(3) 1.356(10) yes
C(2) C(5) 1.424(10) yes
C(4) C(5) 1.381(9) yes
C(4) C(6) 1.489(11) yes
C(6) C(7) 1.464(14) yes
C(8) C(9) 1.361(9) yes
C(8) C(11) 1.422(9) yes
C(10) C(11) 1.359(8) yes
C(10) C(12) 1.469(9) yes
C(12) C(13) 1.508(10) yes
C(14) C(15) 1.357(9) yes
C(14) C(17) 1.445(9) yes
C(16) C(17) 1.371(9) yes
C(16) C(18) 1.475(9) yes
C(18) C(19) 1.487(11) yes
C(20) Cl(1) 1.687(9) yes
C(20) Cl(2) 1.719(11) yes
C(20) Cl(3) 1.742(12) yes
C(20) Cl(4) 1.627(10) yes
C(20) Cl(2)' 1.642(13) yes
C(20) Cl(3)' 1.733(14) yes
C(20) Cl(4)' 1.686(13) yes
