#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/19/4071906.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_4071906
loop_
_publ_author_name
'Kuniyasu, Hitoshi'
'Takekawa, Kazunobu'
'Yamashita, Fumikazu'
'Miyafuji, Kiyoshi'
'Asano, Shigehito'
'Takai, Yasutomo'
'Ohtaka, Atsushi'
'Tanaka, Aoi'
'Sugoh, Kunihiko'
'Kurosawa, Hideo'
'Kambe, Nobuaki'
_publ_section_title
;
 Insertion of Alkynes into an ArS−Pt Bond: Regio- and
 Stereoselective Thermal Reactions, Facilitation by “o-Halogen
 Effect” and Photoirradiation, Different Alkyne Preferences
 Depending on the Ancillary Ligand, and Application to a Catalytic
 Reaction
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4788
_journal_paper_doi               10.1021/om800464y
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C34 H30 O4 S2 '
_chemical_formula_sum            'C34 H30 O4 S2'
_chemical_formula_weight         566.73
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.984(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1156(4)
_cell_length_b                   16.984(1)
_cell_length_c                   11.5882(6)
_cell_measurement_reflns_used    13217
_cell_measurement_temperature    277.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1481.12(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9960
_diffrn_measured_fraction_theta_max 0.9960
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23562
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.18
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.432
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     362
_refine_ls_number_reflns         1599
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0186
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1167
_reflns_number_gt                1599
_reflns_number_total             3496
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om800464y_si_004.cif
_cod_data_source_block           yama25
_cod_original_cell_volume        1481.1(2)
_cod_original_formula_sum        'C34 H30 O4 S2 '
_cod_database_code               4071906
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+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_calc_flag
S(1) S 0.7458(2) 0.081(1) 0.9932(2) 0.0579(6) Uani 1.00 d
S(2) S 0.1481(2) 0.120(1) 0.6751(2) 0.0540(6) Uani 1.00 d
O(1) O 0.4205(7) 0.059(1) 0.5282(4) 0.077(2) Uani 1.00 d
O(2) O 0.3669(7) -0.034(1) 0.6478(5) 0.075(2) Uani 1.00 d
O(3) O 0.7757(6) 0.211(1) 0.7759(5) 0.075(2) Uani 1.00 d
O(4) O 0.6299(6) 0.266(1) 0.8848(5) 0.061(2) Uani 1.00 d
C(1) C 0.9787(8) 0.070(1) 1.0394(5) 0.049(2) Uani 1.00 d
C(2) C 1.0639(9) 0.082(1) 0.9588(5) 0.067(2) Uani 1.00 d
C(3) C 1.2472(10) 0.076(1) 1.0025(7) 0.073(2) Uani 1.00 d
C(4) C 1.3433(10) 0.059(1) 1.1239(7) 0.071(2) Uani 1.00 d
C(5) C 1.2613(9) 0.047(1) 1.2033(6) 0.067(2) Uani 1.00 d
C(6) C 1.0772(9) 0.053(1) 1.1629(6) 0.057(2) Uani 1.00 d
C(7) C 0.6601(9) 0.036(1) 0.8444(6) 0.049(2) Uani 1.00 d
C(8) C 0.7109(8) -0.047(1) 0.8360(7) 0.051(2) Uani 1.00 d
C(9) C 0.7654(10) -0.070(1) 0.7389(7) 0.060(2) Uani 1.00 d
C(10) C 0.797(1) -0.150(1) 0.7245(8) 0.073(2) Uani 1.00 d
C(11) C 0.773(1) -0.205(1) 0.8044(9) 0.080(3) Uani 1.00 d
C(12) C 0.727(1) -0.182(1) 0.9010(9) 0.078(3) Uani 1.00 d
C(13) C 0.701(1) -0.104(1) 0.9176(7) 0.067(2) Uani 1.00 d
C(14) C 0.5364(8) 0.074(1) 0.7503(5) 0.046(2) Uani 1.00 d
C(15) C 0.4346(9) 0.033(1) 0.6285(7) 0.059(2) Uani 1.00 d
C(16) C 0.258(2) -0.079(1) 0.540(1) 0.166(5) Uani 1.00 d
C(17) C 0.214(4) -0.141(2) 0.553(2) 0.41(1) Uani 1.00 d
C(18) C 0.4928(9) 0.159(1) 0.7526(5) 0.047(2) Uani 1.00 d
C(19) C 0.6475(10) 0.215(1) 0.8063(7) 0.058(2) Uani 1.00 d
C(20) C 0.772(1) 0.321(1) 0.9373(9) 0.088(3) Uani 1.00 d
C(21) C 0.742(1) 0.364(1) 1.0406(9) 0.106(4) Uani 1.00 d
C(22) C 0.3233(9) 0.187(1) 0.7055(6) 0.047(2) Uani 1.00 d
C(23) C 0.2810(9) 0.273(1) 0.6914(6) 0.052(2) Uani 1.00 d
C(24) C 0.1626(10) 0.304(1) 0.7434(7) 0.060(2) Uani 1.00 d
C(25) C 0.131(1) 0.384(1) 0.7395(8) 0.077(3) Uani 1.00 d
C(26) C 0.217(1) 0.433(1) 0.6807(8) 0.077(3) Uani 1.00 d
C(27) C 0.326(1) 0.404(1) 0.6275(8) 0.073(3) Uani 1.00 d
C(28) C 0.3591(10) 0.323(1) 0.6347(7) 0.058(2) Uani 1.00 d
C(29) C -0.0098(9) 0.149(1) 0.5287(6) 0.049(2) Uani 1.00 d
C(30) C 0.0329(10) 0.170(1) 0.4297(7) 0.059(2) Uani 1.00 d
C(31) C -0.100(1) 0.187(1) 0.3167(7) 0.069(2) Uani 1.00 d
C(32) C -0.275(1) 0.182(1) 0.3009(8) 0.077(3) Uani 1.00 d
C(33) C -0.3189(10) 0.158(1) 0.3972(7) 0.078(3) Uani 1.00 d
C(34) C -0.1897(9) 0.143(1) 0.5132(7) 0.062(2) Uani 1.00 d
H(1) H 0.9949 0.0945 0.8744 0.0839 Uiso 1.00 calc
H(2) H 1.3052 0.0815 0.9435 0.0842 Uiso 1.00 calc
H(3) H 1.4716 0.0560 1.1517 0.0863 Uiso 1.00 calc
H(4) H 1.3331 0.0345 1.2900 0.0834 Uiso 1.00 calc
H(5) H 1.0143 0.0450 1.2199 0.0738 Uiso 1.00 calc
H(6) H 0.7775 -0.0319 0.6806 0.0751 Uiso 1.00 calc
H(7) H 0.8346 -0.1675 0.6579 0.0890 Uiso 1.00 calc
H(8) H 0.7887 -0.2610 0.7961 0.1056 Uiso 1.00 calc
H(9) H 0.7153 -0.2198 0.9620 0.0977 Uiso 1.00 calc
H(10) H 0.6703 -0.0871 0.9858 0.0796 Uiso 1.00 calc
H(11) H 0.1777 -0.0450 0.4798 0.1770 Uiso 1.00 calc
H(12) H 0.3405 -0.0986 0.4986 0.1770 Uiso 1.00 calc
H(13) H 0.1080 -0.1168 0.6065 0.3405 Uiso 1.00 calc
H(14) H 0.1155 -0.1658 0.4956 0.3405 Uiso 1.00 calc
H(15) H 0.2702 -0.1706 0.6243 0.3405 Uiso 1.00 calc
H(16) H 0.8872 0.2949 0.9662 0.1080 Uiso 1.00 calc
H(17) H 0.7768 0.3576 0.8714 0.1080 Uiso 1.00 calc
H(18) H 0.8311 0.4032 1.0795 0.1202 Uiso 1.00 calc
H(19) H 0.6283 0.3928 1.0075 0.1202 Uiso 1.00 calc
H(20) H 0.7352 0.3291 1.1018 0.1202 Uiso 1.00 calc
H(21) H 0.1021 0.2694 0.7790 0.0742 Uiso 1.00 calc
H(22) H 0.0575 0.4038 0.7824 0.0977 Uiso 1.00 calc
H(23) H 0.1897 0.4897 0.6792 0.0922 Uiso 1.00 calc
H(24) H 0.3791 0.4386 0.5840 0.0901 Uiso 1.00 calc
H(25) H 0.4397 0.3016 0.5981 0.0718 Uiso 1.00 calc
H(26) H 0.1580 0.1717 0.4383 0.0726 Uiso 1.00 calc
H(27) H -0.0696 0.2050 0.2485 0.0875 Uiso 1.00 calc
H(28) H -0.3677 0.1940 0.2221 0.0891 Uiso 1.00 calc
H(29) H -0.4416 0.1517 0.3864 0.0973 Uiso 1.00 calc
H(30) H -0.2234 0.1272 0.5786 0.0745 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, 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
_geom_angle_publ_flag
C(1) S(1) C(7) 103.3(3) yes
C(22) S(2) C(29) 104.6(4) yes
C(15) O(2) C(16) 117(1) yes
C(19) O(4) C(20) 116.8(7) yes
S(1) C(1) C(2) 122.1(6) yes
S(1) C(1) C(6) 118.3(5) yes
C(2) C(1) C(6) 119.6(7) yes
C(1) C(2) C(3) 119.1(7) yes
C(2) C(3) C(4) 121.0(7) yes
C(3) C(4) C(5) 120.3(8) yes
C(4) C(5) C(6) 120.3(8) yes
C(1) C(6) C(5) 119.7(6) yes
S(1) C(7) C(8) 117.6(6) yes
S(1) C(7) C(14) 118.3(7) yes
C(8) C(7) C(14) 123.6(8) yes
C(7) C(8) C(9) 120.3(8) yes
C(7) C(8) C(13) 122.4(7) yes
C(9) C(8) C(13) 117.3(9) yes
C(8) C(9) C(10) 119.7(8) yes
C(9) C(10) C(11) 119.8(8) yes
C(10) C(11) C(12) 120(1) yes
C(11) C(12) C(13) 120(1) yes
C(8) C(13) C(12) 122.3(9) yes
C(7) C(14) C(15) 120.7(8) yes
C(7) C(14) C(18) 124.7(8) yes
C(15) C(14) C(18) 114.5(7) yes
O(1) C(15) O(2) 125.8(9) yes
O(1) C(15) C(14) 123.2(9) yes
O(2) C(15) C(14) 111.0(8) yes
O(2) C(16) C(17) 119(2) yes
C(14) C(18) C(19) 116.6(7) yes
C(14) C(18) C(22) 123.2(8) yes
C(19) C(18) C(22) 120.1(8) yes
O(3) C(19) O(4) 124.0(9) yes
O(3) C(19) C(18) 121.5(9) yes
O(4) C(19) C(18) 114.4(7) yes
O(4) C(20) C(21) 107.8(8) yes
S(2) C(22) C(18) 117.9(7) yes
S(2) C(22) C(23) 118.5(6) yes
C(18) C(22) C(23) 123.2(8) yes
C(22) C(23) C(24) 119.1(8) yes
C(22) C(23) C(28) 122.4(7) yes
C(24) C(23) C(28) 118.4(9) yes
C(23) C(24) C(25) 120.2(9) yes
C(24) C(25) C(26) 118.7(9) yes
C(25) C(26) C(27) 121(1) yes
C(26) C(27) C(28) 118.9(10) yes
C(23) C(28) C(27) 122.0(8) yes
S(2) C(29) C(30) 123.9(6) yes
S(2) C(29) C(34) 116.6(6) yes
C(30) C(29) C(34) 119.3(8) yes
C(29) C(30) C(31) 119.9(8) yes
C(30) C(31) C(32) 121.2(9) yes
C(31) C(32) C(33) 119.3(9) yes
C(32) C(33) C(34) 121.3(9) yes
C(29) C(34) C(33) 119.0(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(1) 1.772(8) yes
S(1) C(7) 1.780(8) yes
S(2) C(22) 1.755(9) yes
S(2) C(29) 1.771(8) yes
O(1) C(15) 1.210(9) yes
O(2) C(15) 1.33(1) yes
O(2) C(16) 1.44(1) yes
O(3) C(19) 1.218(9) yes
O(4) C(19) 1.31(1) yes
O(4) C(20) 1.43(1) yes
C(1) C(2) 1.371(8) yes
C(1) C(6) 1.38(1) yes
C(2) C(3) 1.38(1) yes
C(3) C(4) 1.36(1) yes
C(4) C(5) 1.34(1) yes
C(5) C(6) 1.39(1) yes
C(7) C(8) 1.47(1) yes
C(7) C(14) 1.35(1) yes
C(8) C(9) 1.41(1) yes
C(8) C(13) 1.38(1) yes
C(9) C(10) 1.40(1) yes
C(10) C(11) 1.37(1) yes
C(11) C(12) 1.36(1) yes
C(12) C(13) 1.36(1) yes
C(14) C(15) 1.51(1) yes
C(14) C(18) 1.48(1) yes
C(16) C(17) 1.14(3) yes
C(18) C(19) 1.51(1) yes
C(18) C(22) 1.36(1) yes
C(20) C(21) 1.50(1) yes
C(22) C(23) 1.48(1) yes
C(23) C(24) 1.41(1) yes
C(23) C(28) 1.38(1) yes
C(24) C(25) 1.38(1) yes
C(25) C(26) 1.42(1) yes
C(26) C(27) 1.34(1) yes
C(27) C(28) 1.39(1) yes
C(29) C(30) 1.365(10) yes
C(29) C(34) 1.41(1) yes
C(30) C(31) 1.38(1) yes
C(31) C(32) 1.37(1) yes
C(32) C(33) 1.35(1) yes
C(33) C(34) 1.38(1) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
O(1) C(33) 3.46(1) 1_655
O(1) C(5) 3.499(10) 1_454
O(1) C(34) 3.53(1) 1_655
O(3) C(34) 3.37(1) 1_655
C(6) C(31) 3.52(1) 1_656
C(17) C(32) 3.40(2) 2_546
C(17) C(33) 3.51(3) 2_546
C(17) C(25) 3.52(2) 2_546
C(17) C(31) 3.57(3) 2_546
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
S(1) C(1) C(2) C(3) 176.9(9) yes
S(1) C(1) C(6) C(5) -177.2(8) yes
S(1) C(7) C(8) C(9) -134.7(7) yes
S(1) C(7) C(8) C(13) 48(1) yes
S(1) C(7) C(14) C(15) -168.9(6) yes
S(1) C(7) C(14) C(18) 13.8(10) yes
S(2) C(22) C(18) C(14) 15.6(10) yes
S(2) C(22) C(18) C(19) -166.7(6) yes
S(2) C(22) C(23) C(24) 46.3(10) yes
S(2) C(22) C(23) C(28) -136.9(7) yes
S(2) C(29) C(30) C(31) 175.9(8) yes
S(2) C(29) C(34) C(33) -174.2(8) yes
O(1) C(15) O(2) C(16) -3(1) yes
O(1) C(15) C(14) C(7) -129.1(9) yes
O(1) C(15) C(14) C(18) 48.5(10) yes
O(2) C(15) C(14) C(7) 50.3(9) yes
O(2) C(15) C(14) C(18) -132.1(7) yes
O(3) C(19) O(4) C(20) 0(1) yes
O(3) C(19) C(18) C(14) 47(1) yes
O(3) C(19) C(18) C(22) -130.6(9) yes
O(4) C(19) C(18) C(14) -133.8(8) yes
O(4) C(19) C(18) C(22) 48(1) yes
C(1) S(1) C(7) C(8) 55.8(7) yes
C(1) S(1) C(7) C(14) -132.3(7) yes
C(1) C(2) C(3) C(4) 0(1) yes
C(1) C(6) C(5) C(4) 1(1) yes
C(2) C(1) S(1) C(7) 43(1) yes
C(2) C(1) C(6) C(5) 0(1) yes
C(2) C(3) C(4) C(5) 1(1) yes
C(3) C(2) C(1) C(6) 0(1) yes
C(3) C(4) C(5) C(6) -1(1) yes
C(6) C(1) S(1) C(7) -140.7(7) yes
C(7) C(8) C(9) C(10) -173.7(9) yes
C(7) C(8) C(13) C(12) 172.0(10) yes
C(7) C(14) C(18) C(19) 43(1) yes
C(7) C(14) C(18) C(22) -139.1(8) yes
C(8) C(7) C(14) C(15) 2(1) yes
C(8) C(7) C(14) C(18) -174.8(7) yes
C(8) C(9) C(10) C(11) 0(1) yes
C(8) C(13) C(12) C(11) 2(1) yes
C(9) C(8) C(7) C(14) 53(1) yes
C(9) C(8) C(13) C(12) -5(1) yes
C(9) C(10) C(11) C(12) -3(1) yes
C(10) C(9) C(8) C(13) 3(1) yes
C(10) C(11) C(12) C(13) 1(1) yes
C(13) C(8) C(7) C(14) -123.2(10) yes
C(14) C(15) O(2) C(16) 176.8(9) yes
C(14) C(18) C(22) C(23) -171.0(7) yes
C(15) O(2) C(16) C(17) 171(3) yes
C(15) C(14) C(18) C(19) -134.3(7) yes
C(15) C(14) C(18) C(22) 43.4(9) yes
C(18) C(19) O(4) C(20) -179.0(8) yes
C(18) C(22) S(2) C(29) -136.8(6) yes
C(18) C(22) C(23) C(24) -127.0(8) yes
C(18) C(22) C(23) C(28) 49(1) yes
C(19) O(4) C(20) C(21) -169.6(9) yes
C(19) C(18) C(22) C(23) 6(1) yes
C(22) S(2) C(29) C(30) 43.1(9) yes
C(22) S(2) C(29) C(34) -142.0(7) yes
C(22) C(23) C(24) C(25) 175.2(9) yes
C(22) C(23) C(28) C(27) -176.6(9) yes
C(23) C(22) S(2) C(29) 49.5(7) yes
C(23) C(24) C(25) C(26) 1(1) yes
C(23) C(28) C(27) C(26) 1(1) yes
C(24) C(23) C(28) C(27) 0(1) yes
C(24) C(25) C(26) C(27) 0(1) yes
C(25) C(24) C(23) C(28) -1(1) yes
C(25) C(26) C(27) C(28) -2(1) yes
C(29) C(30) C(31) C(32) -1(1) yes
C(29) C(34) C(33) C(32) -3(1) yes
C(30) C(29) C(34) C(33) 0(1) yes
C(30) C(31) C(32) C(33) -1(1) yes
C(31) C(30) C(29) C(34) 1(1) yes
C(31) C(32) C(33) C(34) 3(1) yes
C(31) C(32) C(33) C(34) 3(1) yes
