#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/29/4072919.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_4072919
loop_
_publ_author_name
'Yagyu, Takeyoshi'
'Ohashi, Jun-ichi'
'Maeda, Masunobu'
_publ_section_title
;
 Monoarylplatinum(II) Complexes with a 2-Phenylpyridyl Ligand and
 Coordinated Solvent, [Pt(Ar)(Phpy)(solv)] (Phpy = 2-phenylpyridyl; solv =
 NCCH3, dmso). Preparation from [Pt(Ar)2(solv)2], Structures, and Chemical
 Properties
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2383
_journal_paper_doi               10.1021/om061137m
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C20 H18 F12 O2 Pt S2 '
_chemical_formula_sum            'C20 H18 F12 O2 Pt S2'
_chemical_formula_weight         777.55
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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                   8.5086(2)
_cell_length_b                   15.8910(7)
_cell_length_c                   19.133(1)
_cell_measurement_reflns_used    9143
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2586.98(19)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_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 14.49
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20731
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.666
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_Flack   -0.03(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.593
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3029
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.0026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.01000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                3029
_reflns_number_total             3335
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om061137msi20061218_055543.cif
_cod_data_source_block           Pt(C6H3(CF3)2)2(dmso)2_(1b)
_cod_original_cell_volume        2587.0(2)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C20 H18 F12 O2 Pt S2 '
_cod_database_code               4072919
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-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
Pt(1) Pt 0.79333(4) 0.31524(2) 0.36777(2) 0.01924(6) Uani 1.00 d
S(1) S 0.7832(3) 0.1739(1) 0.3367(1) 0.0231(5) Uani 1.00 d
S(2) S 0.6376(3) 0.3017(1) 0.4660(1) 0.0215(5) Uani 1.00 d
F(1) F 0.5213(9) 0.6313(4) 0.3419(5) 0.085(3) Uani 1.00 d
F(2) F 0.673(1) 0.7249(4) 0.3825(5) 0.095(3) Uani 1.00 d
F(3) F 0.714(1) 0.6725(5) 0.2838(4) 0.095(3) Uani 1.00 d
F(4) F 1.151(1) 0.6417(4) 0.5054(5) 0.109(4) Uani 1.00 d
F(5) F 1.2715(9) 0.5577(8) 0.4401(5) 0.117(4) Uani 1.00 d
F(6) F 1.176(1) 0.5160(5) 0.5320(4) 0.097(3) Uani 1.00 d
F(7) F 0.7408(9) 0.4447(7) 0.0982(4) 0.101(3) Uani 1.00 d
F(8) F 0.9522(9) 0.4395(6) 0.0468(4) 0.084(3) Uani 1.00 d
F(9) F 0.822(2) 0.3283(5) 0.0636(4) 0.134(4) Uani 1.00 d
F(10) F 1.3819(7) 0.4562(4) 0.2793(4) 0.049(2) Uani 1.00 d
F(11) F 1.4295(8) 0.3982(5) 0.1809(3) 0.056(2) Uani 1.00 d
F(12) F 1.4188(7) 0.3245(4) 0.2746(3) 0.042(2) Uani 1.00 d
O(1) O 0.8866(8) 0.1188(4) 0.3786(3) 0.035(2) Uani 1.00 d
O(2) O 0.5890(8) 0.2161(4) 0.4876(3) 0.031(2) Uani 1.00 d
C(1) C 0.830(1) 0.4378(5) 0.3906(4) 0.023(2) Uani 1.00 d
C(2) C 0.735(1) 0.5033(5) 0.3659(5) 0.028(2) Uani 1.00 d
C(3) C 0.772(1) 0.5866(6) 0.3799(5) 0.030(2) Uani 1.00 d
C(4) C 0.904(1) 0.6094(6) 0.4175(5) 0.031(2) Uani 1.00 d
C(5) C 0.999(1) 0.5457(6) 0.4422(5) 0.025(2) Uani 1.00 d
C(6) C 0.965(1) 0.4611(5) 0.4288(5) 0.023(2) Uani 1.00 d
C(7) C 0.668(2) 0.6526(7) 0.3503(8) 0.056(3) Uani 1.00 d
C(8) C 1.146(1) 0.5665(8) 0.4794(7) 0.049(3) Uani 1.00 d
C(9) C 0.926(1) 0.3428(5) 0.2826(4) 0.021(2) Uani 1.00 d
C(10) C 0.858(1) 0.3609(6) 0.2188(5) 0.027(2) Uani 1.00 d
C(11) C 0.947(1) 0.3837(6) 0.1607(5) 0.029(2) Uani 1.00 d
C(12) C 1.110(1) 0.3926(6) 0.1669(5) 0.029(2) Uani 1.00 d
C(13) C 1.178(1) 0.3760(5) 0.2298(5) 0.024(2) Uani 1.00 d
C(14) C 1.089(1) 0.3511(5) 0.2876(4) 0.022(2) Uani 1.00 d
C(15) C 0.867(2) 0.3965(9) 0.0918(6) 0.058(3) Uani 1.00 d
C(16) C 1.350(1) 0.3876(7) 0.2404(5) 0.031(2) Uani 1.00 d
C(17) C 0.591(1) 0.1307(6) 0.3396(5) 0.034(2) Uani 1.00 d
C(18) C 0.830(1) 0.1549(7) 0.2477(5) 0.040(3) Uani 1.00 d
C(19) C 0.720(1) 0.3506(6) 0.5401(5) 0.032(2) Uani 1.00 d
C(20) C 0.467(1) 0.3645(7) 0.4553(5) 0.034(3) Uani 1.00 d
H(1) H 0.6443 0.4903 0.3393 0.0344 Uiso 1.00 calc
H(2) H 0.9280 0.6670 0.4260 0.0372 Uiso 1.00 calc
H(3) H 1.0338 0.4185 0.4458 0.0284 Uiso 1.00 calc
H(4) H 0.7467 0.3572 0.2142 0.0324 Uiso 1.00 calc
H(5) H 1.1720 0.4102 0.1283 0.0352 Uiso 1.00 calc
H(6) H 1.1405 0.3396 0.3308 0.0271 Uiso 1.00 calc
H(7) H 0.5567 0.1283 0.3868 0.0409 Uiso 1.00 calc
H(8) H 0.5219 0.1652 0.3134 0.0409 Uiso 1.00 calc
H(9) H 0.5928 0.0756 0.3204 0.0409 Uiso 1.00 calc
H(10) H 0.8111 0.0975 0.2370 0.0469 Uiso 1.00 calc
H(11) H 0.7661 0.1895 0.2188 0.0469 Uiso 1.00 calc
H(12) H 0.9375 0.1678 0.2398 0.0469 Uiso 1.00 calc
H(13) H 0.8080 0.3188 0.5558 0.0379 Uiso 1.00 calc
H(14) H 0.7538 0.4058 0.5281 0.0379 Uiso 1.00 calc
H(15) H 0.6440 0.3536 0.5762 0.0379 Uiso 1.00 calc
H(16) H 0.4969 0.4196 0.4413 0.0407 Uiso 1.00 calc
H(17) H 0.4017 0.3402 0.4205 0.0407 Uiso 1.00 calc
H(18) H 0.4116 0.3672 0.4983 0.0407 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)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt Pt -1.703 8.390
;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
S(1) Pt(1) S(2) 95.58(6) yes
S(1) Pt(1) C(1) 172.8(2) yes
S(1) Pt(1) C(9) 91.4(2) yes
S(2) Pt(1) C(1) 90.2(2) yes
S(2) Pt(1) C(9) 172.9(2) yes
C(1) Pt(1) C(9) 83.0(3) yes
Pt(1) S(1) O(1) 114.3(2) yes
Pt(1) S(1) C(17) 113.6(3) yes
Pt(1) S(1) C(18) 113.7(3) yes
O(1) S(1) C(17) 107.6(3) yes
O(1) S(1) C(18) 106.6(4) yes
C(17) S(1) C(18) 99.9(4) yes
Pt(1) S(2) O(2) 118.2(2) yes
Pt(1) S(2) C(19) 112.7(3) yes
Pt(1) S(2) C(20) 108.8(2) yes
O(2) S(2) C(19) 106.9(3) yes
O(2) S(2) C(20) 108.8(3) yes
C(19) S(2) C(20) 99.8(4) yes
Pt(1) C(1) C(2) 123.7(5) yes
Pt(1) C(1) C(6) 119.5(5) yes
C(2) C(1) C(6) 116.6(6) yes
C(1) C(2) C(3) 121.1(6) yes
C(2) C(3) C(4) 122.2(7) yes
C(2) C(3) C(7) 117.9(7) yes
C(4) C(3) C(7) 119.9(7) yes
C(3) C(4) C(5) 117.5(6) yes
C(4) C(5) C(6) 121.4(7) yes
C(4) C(5) C(8) 119.8(7) yes
C(6) C(5) C(8) 118.6(7) yes
C(1) C(6) C(5) 121.1(6) yes
F(1) C(7) F(2) 108.8(9) yes
F(1) C(7) F(3) 102.7(9) yes
F(1) C(7) C(3) 115.8(7) yes
F(2) C(7) F(3) 103.0(8) yes
F(2) C(7) C(3) 114.9(8) yes
F(3) C(7) C(3) 110.3(9) yes
F(4) C(8) F(5) 107.0(9) yes
F(4) C(8) F(6) 105.3(8) yes
F(4) C(8) C(5) 114.9(8) yes
F(5) C(8) F(6) 102.5(9) yes
F(5) C(8) C(5) 112.9(7) yes
F(6) C(8) C(5) 113.3(8) yes
Pt(1) C(9) C(10) 121.1(5) yes
Pt(1) C(9) C(14) 121.2(5) yes
C(10) C(9) C(14) 117.5(6) yes
C(9) C(10) C(11) 121.8(7) yes
C(10) C(11) C(12) 120.0(7) yes
C(10) C(11) C(15) 119.1(7) yes
C(12) C(11) C(15) 120.9(7) yes
C(11) C(12) C(13) 118.5(7) yes
C(12) C(13) C(14) 121.7(6) yes
C(12) C(13) C(16) 121.0(7) yes
C(14) C(13) C(16) 117.2(7) yes
C(9) C(14) C(13) 120.5(6) yes
F(7) C(15) F(8) 101.9(8) yes
F(7) C(15) F(9) 106.9(10) yes
F(7) C(15) C(11) 111.6(9) yes
F(8) C(15) F(9) 109.2(10) yes
F(8) C(15) C(11) 113.2(8) yes
F(9) C(15) C(11) 113.3(8) yes
F(10) C(16) F(11) 105.4(6) yes
F(10) C(16) F(12) 104.4(6) yes
F(10) C(16) C(13) 112.0(6) yes
F(11) C(16) F(12) 106.9(6) yes
F(11) C(16) C(13) 113.4(7) yes
F(12) C(16) C(13) 114.0(7) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) S(1) 2.325(2) yes
Pt(1) S(2) 2.310(2) yes
Pt(1) C(1) 2.020(6) yes
Pt(1) C(9) 2.033(6) yes
S(1) O(1) 1.478(5) yes
S(1) C(17) 1.773(8) yes
S(1) C(18) 1.775(7) yes
S(2) O(2) 1.482(4) yes
S(2) C(19) 1.763(7) yes
S(2) C(20) 1.770(7) yes
F(1) C(7) 1.30(1) yes
F(2) C(7) 1.30(1) yes
F(3) C(7) 1.37(1) yes
F(4) C(8) 1.295(10) yes
F(5) C(8) 1.31(1) yes
F(6) C(8) 1.31(1) yes
F(7) C(15) 1.32(1) yes
F(8) C(15) 1.32(1) yes
F(9) C(15) 1.27(1) yes
F(10) C(16) 1.347(8) yes
F(11) C(16) 1.336(8) yes
F(12) C(16) 1.333(8) yes
C(1) C(2) 1.400(9) yes
C(1) C(6) 1.409(9) yes
C(2) C(3) 1.386(9) yes
C(3) C(4) 1.38(1) yes
C(3) C(7) 1.48(1) yes
C(4) C(5) 1.380(10) yes
C(5) C(6) 1.398(9) yes
C(5) C(8) 1.48(1) yes
C(9) C(10) 1.383(9) yes
C(9) C(14) 1.395(9) yes
C(10) C(11) 1.395(10) yes
C(11) C(12) 1.39(1) yes
C(11) C(15) 1.50(1) yes
C(12) C(13) 1.361(10) yes
C(13) C(14) 1.397(9) yes
C(13) C(16) 1.490(9) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
F(1) F(5) 3.069(10) 1_455
F(1) F(10) 3.254(7) 1_455
F(1) C(18) 3.47(1) 4_655
F(2) F(4) 3.022(8) 3_466
F(2) F(11) 3.135(8) 4_755
F(2) C(12) 3.38(1) 4_755
F(2) C(13) 3.462(10) 4_755
F(2) F(12) 3.487(8) 4_755
F(2) C(16) 3.50(1) 4_755
F(2) F(9) 3.567(9) 2_665
F(3) F(12) 2.891(7) 4_755
F(3) C(13) 3.373(9) 4_755
F(3) C(16) 3.492(10) 4_755
F(3) C(14) 3.567(9) 4_755
F(3) C(17) 3.57(1) 4_655
F(4) F(9) 3.254(9) 4_755
F(4) F(11) 3.485(10) 2_765
F(5) F(8) 3.114(8) 2_765
F(5) C(20) 3.51(1) 1_655
F(6) F(8) 3.257(9) 2_765
F(6) O(1) 3.276(8) 3_556
F(6) F(11) 3.282(9) 2_765
F(6) C(17) 3.46(1) 3_556
F(6) C(12) 3.479(9) 2_765
F(7) F(11) 3.173(8) 1_455
F(7) C(19) 3.45(1) 2_664
F(8) O(1) 3.469(9) 4_755
F(9) C(4) 3.53(1) 2_664
F(10) C(2) 3.515(8) 1_655
F(10) C(17) 3.595(9) 4_755
F(12) C(20) 3.539(9) 1_655
O(1) C(20) 3.263(9) 3_556
O(1) C(19) 3.272(9) 3_556
O(2) C(19) 3.354(9) 3_456
O(2) C(6) 3.406(8) 3_456
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
Pt(1) C(1) C(2) C(3) -176.2(6) yes
Pt(1) C(1) C(6) C(5) 176.4(5) yes
Pt(1) C(9) C(10) C(11) 177.0(6) yes
Pt(1) C(9) C(14) C(13) -175.3(5) yes
S(1) Pt(1) S(2) O(2) 5.9(3) yes
S(1) Pt(1) S(2) C(19) 131.5(3) yes
S(1) Pt(1) S(2) C(20) -118.7(3) yes
S(1) Pt(1) C(1) C(2) 125(1) yes
S(1) Pt(1) C(1) C(6) -49(1) yes
S(1) Pt(1) C(9) C(10) 86.4(6) yes
S(1) Pt(1) C(9) C(14) -99.0(6) yes
S(2) Pt(1) S(1) O(1) -77.6(3) yes
S(2) Pt(1) S(1) C(17) 46.4(3) yes
S(2) Pt(1) S(1) C(18) 159.7(3) yes
S(2) Pt(1) C(1) C(2) -90.8(6) yes
S(2) Pt(1) C(1) C(6) 94.4(5) yes
S(2) Pt(1) C(9) C(10) -80(1) yes
S(2) Pt(1) C(9) C(14) 94(1) yes
F(1) C(7) C(3) C(2) 29(1) yes
F(1) C(7) C(3) C(4) -152.8(9) yes
F(2) C(7) C(3) C(2) 158.1(9) yes
F(2) C(7) C(3) C(4) -24(1) yes
F(3) C(7) C(3) C(2) -86.0(10) yes
F(3) C(7) C(3) C(4) 91(1) yes
F(4) C(8) C(5) C(4) 21(1) yes
F(4) C(8) C(5) C(6) -163.2(8) yes
F(5) C(8) C(5) C(4) -102(1) yes
F(5) C(8) C(5) C(6) 73(1) yes
F(6) C(8) C(5) C(4) 142.0(9) yes
F(6) C(8) C(5) C(6) -42(1) yes
F(7) C(15) C(11) C(10) 47(1) yes
F(7) C(15) C(11) C(12) -133.4(9) yes
F(8) C(15) C(11) C(10) 162.2(9) yes
F(8) C(15) C(11) C(12) -19(1) yes
F(9) C(15) C(11) C(10) -72(1) yes
F(9) C(15) C(11) C(12) 105(1) yes
F(10) C(16) C(13) C(12) 106.5(8) yes
F(10) C(16) C(13) C(14) -70.9(9) yes
F(11) C(16) C(13) C(12) -12(1) yes
F(11) C(16) C(13) C(14) 169.9(6) yes
F(12) C(16) C(13) C(12) -135.3(7) yes
F(12) C(16) C(13) C(14) 47.3(9) yes
O(1) S(1) Pt(1) C(1) 65(1) yes
O(1) S(1) Pt(1) C(9) 104.1(3) yes
O(2) S(2) Pt(1) C(1) -169.8(3) yes
O(2) S(2) Pt(1) C(9) 172(1) yes
C(1) Pt(1) S(1) C(17) -170(1) yes
C(1) Pt(1) S(1) C(18) -56(1) yes
C(1) Pt(1) S(2) C(19) -44.2(3) yes
C(1) Pt(1) S(2) C(20) 65.5(3) yes
C(1) Pt(1) C(9) C(10) -98.1(6) yes
C(1) Pt(1) C(9) C(14) 76.6(6) yes
C(1) C(2) C(3) C(4) 1(1) yes
C(1) C(2) C(3) C(7) 178.4(8) yes
C(1) C(6) C(5) C(4) -1(1) yes
C(1) C(6) C(5) C(8) -176.9(7) yes
C(2) C(1) Pt(1) C(9) 87.1(6) yes
C(2) C(1) C(6) C(5) 1(1) yes
C(2) C(3) C(4) C(5) -1(1) yes
C(3) C(2) C(1) C(6) -1(1) yes
C(3) C(4) C(5) C(6) 1(1) yes
C(3) C(4) C(5) C(8) 176.7(8) yes
C(5) C(4) C(3) C(7) -178.2(8) yes
C(6) C(1) Pt(1) C(9) -87.8(6) yes
C(9) Pt(1) S(1) C(17) -132.0(4) yes
C(9) Pt(1) S(1) C(18) -18.6(4) yes
C(9) Pt(1) S(2) C(19) -61(1) yes
C(9) Pt(1) S(2) C(20) 47(1) yes
C(9) C(10) C(11) C(12) -2(1) yes
C(9) C(10) C(11) C(15) 175.7(8) yes
C(9) C(14) C(13) C(12) 0(1) yes
C(9) C(14) C(13) C(16) 177.0(7) yes
C(10) C(9) C(14) C(13) 0(1) yes
C(10) C(11) C(12) C(13) 1(1) yes
C(11) C(10) C(9) C(14) 2(1) yes
C(11) C(12) C(13) C(14) 0(1) yes
C(11) C(12) C(13) C(16) -177.6(7) yes
C(13) C(12) C(11) C(15) -176.7(8) yes
C(13) C(12) C(11) C(15) -176.7(8) yes
