# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Isoroku Nagasawa'
'Hideaki Amita'
'Hiroshi Kitagawa'

_publ_contact_author_name        'Isoroku Nagasawa'
_publ_contact_author_email       ISOROKU@FUKUOKA-EDU.AC.JP

_publ_section_title              
;
A new type of iodosulfite ion formulated as I2SO22-
;

# Attachment 'CIF.txt'

data__Pt(depe)2(ISO2)2
_database_code_depnum_ccdc_archive 'CCDC 701810'
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C20 H48 I2 O2 P4 Pt S '
_chemical_formula_moiety         'C20 H48 P4 Pt, O2 S, 2(I) '
_chemical_formula_weight         925.45
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
_cell_length_a                   20.3987(9)
_cell_length_b                   7.9339(2)
_cell_length_c                   21.585(1)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.1959(5)
_cell_angle_gamma                90.0000
_cell_volume                     3160.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4288
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    277.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.455
_exptl_crystal_size_min          0.184
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776.0
_exptl_absorpt_coefficient_mu    6.659
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_T_max  0.454
_exptl_special_details           
;
?
;

#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 14.71
_diffrn_reflns_number            12432
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_theta_full        27.4835
_diffrn_measured_fraction_theta_max 27.4835
_diffrn_measured_fraction_theta_full 97.1000
_diffrn_reflns_theta_min         3.1291
_diffrn_reflns_theta_max         27.4835
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             3568
_reflns_number_gt                3491
_reflns_threshold_expression     F^2^>2.0sigma(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1824
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         3491
_refine_ls_number_parameters     138
_refine_ls_goodness_of_fit_ref   1.582
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_shift/su_max          0.0390
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_diff_density_max         1.60
_refine_diff_density_min         -5.64
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 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
I I -0.474 1.812
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt(1) Pt 0.0000 0.0000 0.5000 0.0171(2) Uani 1.00 d S . .
I(1) I -0.17593(3) 0.33138(6) 0.17461(2) 0.0417(2) Uani 1.00 d . . .
S(1) S 0.0000 0.4855(4) 0.2500 0.0485(9) Uani 1.00 d S . .
P(1) P -0.08251(8) 0.0414(2) 0.38682(7) 0.0221(3) Uani 1.00 d . . .
P(2) P 0.0832(1) -0.0140(2) 0.4530(1) 0.0210(4) Uani 1.00 d . . .
O(1) O -0.0001(5) 0.576(1) 0.1914(5) 0.097(3) Uani 1.00 d . . .
C(1) C -0.0307(3) 0.1300(8) 0.3437(3) 0.030(1) Uani 1.00 d . . .
C(2) C 0.0364(5) 0.0250(10) 0.3606(4) 0.028(1) Uani 1.00 d . . .
C(3) C -0.1522(6) -0.1624(9) 0.2695(4) 0.053(2) Uani 1.00 d . . .
C(4) C -0.1167(4) -0.1626(7) 0.3474(4) 0.029(1) Uani 1.00 d . . .
C(5) C -0.1412(5) 0.3647(9) 0.3776(4) 0.047(2) Uani 1.00 d . . .
C(6) C -0.1615(4) 0.1777(8) 0.3618(4) 0.032(1) Uani 1.00 d . . .
C(7) C 0.1740(5) -0.223(1) 0.4176(5) 0.051(2) Uani 1.00 d . . .
C(8) C 0.1274(4) -0.2163(8) 0.4570(4) 0.035(1) Uani 1.00 d . . .
C(9) C 0.1284(5) 0.3179(9) 0.4878(5) 0.048(2) Uani 1.00 d . . .
C(10) C 0.1567(4) 0.1407(8) 0.4888(4) 0.030(1) Uani 1.00 d . . .
H(1) H -0.0597 0.1291 0.2953 0.0353 Uiso 1.00 calc . . .
H(2) H -0.0176 0.2427 0.3584 0.0353 Uiso 1.00 calc . . .
H(3) H 0.0685 0.0818 0.3461 0.0331 Uiso 1.00 calc . . .
H(4) H 0.0234 -0.0810 0.3376 0.0331 Uiso 1.00 calc . . .
H(5) H -0.1933 -0.0848 0.2534 0.0660 Uiso 1.00 calc . . .
H(6) H -0.1192 -0.1228 0.2523 0.0660 Uiso 1.00 calc . . .
H(7) H -0.1695 -0.2699 0.2517 0.0660 Uiso 1.00 calc . . .
H(8) H -0.0776 -0.2405 0.3618 0.0358 Uiso 1.00 calc . . .
H(9) H -0.1517 -0.2015 0.3628 0.0358 Uiso 1.00 calc . . .
H(10) H -0.1123 0.3790 0.4256 0.0582 Uiso 1.00 calc . . .
H(11) H -0.1143 0.4017 0.3534 0.0582 Uiso 1.00 calc . . .
H(12) H -0.1838 0.4318 0.3644 0.0582 Uiso 1.00 calc . . .
H(13) H -0.1909 0.1633 0.3138 0.0400 Uiso 1.00 calc . . .
H(14) H -0.1895 0.1409 0.3857 0.0400 Uiso 1.00 calc . . .
H(15) H 0.1951 -0.3323 0.4220 0.0616 Uiso 1.00 calc . . .
H(16) H 0.1438 -0.2029 0.3700 0.0616 Uiso 1.00 calc . . .
H(17) H 0.2109 -0.1409 0.4339 0.0616 Uiso 1.00 calc . . .
H(18) H 0.1590 -0.2383 0.5043 0.0447 Uiso 1.00 calc . . .
H(19) H 0.0920 -0.3008 0.4405 0.0447 Uiso 1.00 calc . . .
H(20) H 0.1660 0.3969 0.5059 0.0570 Uiso 1.00 calc . . .
H(21) H 0.0975 0.3491 0.4406 0.0570 Uiso 1.00 calc . . .
H(22) H 0.0987 0.3233 0.5123 0.0570 Uiso 1.00 calc . . .
H(23) H 0.1863 0.1106 0.5362 0.0376 Uiso 1.00 calc . . .
H(24) H 0.1856 0.1369 0.4647 0.0376 Uiso 1.00 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt(1) 0.0170(3) 0.0195(3) 0.0130(3) 0.00008(7) 0.0047(2) 0.00048(7)
I(1) 0.0376(3) 0.0562(4) 0.0297(3) 0.0160(2) 0.0129(3) 0.0085(2)
S(1) 0.056(2) 0.040(2) 0.051(2) 0.0000 0.025(2) 0.0000
P(1) 0.0201(7) 0.0275(6) 0.0157(7) 0.0012(7) 0.0047(6) 0.0009(6)
P(2) 0.0194(9) 0.0269(8) 0.0167(9) 0.0005(5) 0.0078(8) -0.0007(4)
O(1) 0.060(5) 0.107(7) 0.114(8) 0.011(5) 0.028(5) 0.065(7)
C(1) 0.026(3) 0.038(3) 0.023(3) 0.000(2) 0.008(2) 0.010(2)
C(2) 0.022(3) 0.044(3) 0.018(3) 0.000(3) 0.008(3) 0.003(3)
C(3) 0.063(6) 0.055(5) 0.026(4) -0.006(4) 0.005(4) -0.010(3)
C(4) 0.028(3) 0.032(3) 0.025(3) 0.000(2) 0.008(3) -0.004(2)
C(5) 0.064(5) 0.030(3) 0.046(4) 0.012(3) 0.024(4) 0.003(3)
C(6) 0.031(3) 0.037(3) 0.024(3) 0.009(2) 0.006(3) -0.001(2)
C(7) 0.053(5) 0.055(4) 0.053(5) 0.015(4) 0.031(4) -0.001(4)
C(8) 0.038(4) 0.033(3) 0.035(3) 0.008(3) 0.016(3) 0.000(3)
C(9) 0.067(6) 0.035(3) 0.053(5) -0.018(3) 0.036(4) -0.017(3)
C(10) 0.027(3) 0.033(3) 0.029(3) -0.009(2) 0.011(3) -0.004(2)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_solution    SIR97
_computing_structure_refinement  SHELXL97
_computing_publication_material  'teXsan Ver. 1.11'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt(1) P(1) 2.325(1) . . yes
Pt(1) P(1) 2.325(1) . 3_556 yes
Pt(1) P(2) 2.322(3) . . yes
Pt(1) P(2) 2.322(3) . 3_556 yes
S(1) O(1) 1.45(1) . . yes
S(1) O(1) 1.45(1) . 2_555 yes
P(1) C(1) 1.821(8) . . yes
P(1) C(4) 1.823(6) . . yes
P(1) C(6) 1.821(7) . . yes
P(2) C(2) 1.833(8) . . yes
P(2) C(8) 1.825(7) . . yes
P(2) C(10) 1.834(7) . . yes
C(1) C(2) 1.51(1) . . yes
C(3) C(4) 1.52(1) . . yes
C(5) C(6) 1.539(9) . . yes
C(7) C(8) 1.52(2) . . yes
C(9) C(10) 1.52(1) . . yes
I(1) S(1) 3.471(1) . . yes
#------------------------------------------------------------------------------
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P(1) Pt(1) P(1) 180.0000(1) . . 3_556 yes
P(1) Pt(1) P(2) 83.36(6) . . . yes
P(1) Pt(1) P(2) 96.64(6) . . 3_556 yes
P(1) Pt(1) P(2) 96.64(6) 3_556 . . yes
P(1) Pt(1) P(2) 83.36(6) 3_556 . 3_556 yes
P(2) Pt(1) P(2) 180.0 . . 3_556 yes
O(1) S(1) O(1) 120.9(9) . . 2_555 yes
Pt(1) P(1) C(1) 105.8(2) . . . yes
Pt(1) P(1) C(4) 109.1(2) . . . yes
Pt(1) P(1) C(6) 123.3(3) . . . yes
C(1) P(1) C(4) 107.1(4) . . . yes
C(1) P(1) C(6) 104.6(3) . . . yes
C(4) P(1) C(6) 105.9(3) . . . yes
Pt(1) P(2) C(2) 109.2(3) . . . yes
Pt(1) P(2) C(8) 117.3(3) . . . yes
Pt(1) P(2) C(10) 113.7(3) . . . yes
C(2) P(2) C(8) 102.6(4) . . . yes
C(2) P(2) C(10) 107.4(4) . . . yes
C(8) P(2) C(10) 105.6(3) . . . yes
P(1) C(1) C(2) 109.1(5) . . . yes
P(2) C(2) C(1) 110.8(7) . . . yes
P(1) C(4) C(3) 115.0(5) . . . yes
P(1) C(6) C(5) 112.7(5) . . . yes
P(2) C(8) C(7) 114.7(6) . . . yes
P(2) C(10) C(9) 112.1(5) . . . yes
I(1) S(1) I(1) 138.75(9) . . 2_555 yes
O(1) S(1) I(1) 98.5(3) . . . yes
O(1) S(1) I(1) 101.5(4) 2_555 . . yes

#------------------------------------------------------------------------------
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt(1) P(1) C(1) C(2) 48.9(5) . . . . yes
Pt(1) P(1) C(4) C(3) -161.8(6) . . . . yes
Pt(1) P(1) C(6) C(5) 65.9(7) . . . . yes
Pt(1) P(1) C(1) C(2) -48.9(5) . 3_556 3_556 3_556 yes
Pt(1) P(1) C(4) C(3) 161.8(6) . 3_556 3_556 3_556 yes
Pt(1) P(1) C(6) C(5) -65.9(7) . 3_556 3_556 3_556 yes
Pt(1) P(2) C(2) C(1) 26.0(6) . . . . yes
Pt(1) P(2) C(8) C(7) 172.6(4) . . . . yes
Pt(1) P(2) C(10) C(9) -51.0(7) . . . . yes
Pt(1) P(2) C(2) C(1) -26.0(6) . 3_556 3_556 3_556 yes
Pt(1) P(2) C(8) C(7) -172.6(4) . 3_556 3_556 3_556 yes
Pt(1) P(2) C(10) C(9) 51.0(7) . 3_556 3_556 3_556 yes
P(1) Pt(1) P(2) C(2) 2.8(3) . . . . yes
P(1) Pt(1) P(2) C(8) -113.4(2) . . . . yes
P(1) Pt(1) P(2) C(10) 122.7(2) . . . . yes
P(1) Pt(1) P(2) C(2) 177.2(3) . . 3_556 3_556 yes
P(1) Pt(1) P(2) C(8) -66.6(2) . . 3_556 3_556 yes
P(1) Pt(1) P(2) C(10) 57.3(2) . . 3_556 3_556 yes
P(1) C(1) C(2) P(2) -48.1(6) . . . . yes
P(2) Pt(1) P(1) C(1) -25.2(2) . . . . yes
P(2) Pt(1) P(1) C(4) 89.8(3) . . . . yes
P(2) Pt(1) P(1) C(6) -145.1(3) . . . . yes
P(2) Pt(1) P(1) C(1) -154.8(2) . . 3_556 3_556 yes
P(2) Pt(1) P(1) C(4) 90.2(3) . . 3_556 3_556 yes
P(2) Pt(1) P(1) C(6) -34.9(3) . . 3_556 3_556 yes
C(1) P(1) C(4) C(3) -47.7(7) . . . . yes
C(1) P(1) C(6) C(5) -54.7(7) . . . . yes
C(1) C(2) P(2) C(8) 151.1(5) . . . . yes
C(1) C(2) P(2) C(10) -97.8(6) . . . . yes
C(2) P(2) C(8) C(7) 53.0(6) . . . . yes
C(2) P(2) C(10) C(9) 69.9(7) . . . . yes
C(2) C(1) P(1) C(4) -67.4(5) . . . . yes
C(2) C(1) P(1) C(6) -179.6(4) . . . . yes
C(3) C(4) P(1) C(6) 63.5(8) . . . . yes
C(4) P(1) C(6) C(5) -167.7(6) . . . . yes
C(7) C(8) P(2) C(10) -59.4(6) . . . . yes
C(8) P(2) C(10) C(9) 178.9(6) . . . . yes
C(8) P(2) C(10) C(9) 178.9(6) . . . . yes
#------------------------------------------------------------------------------
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O(1) C(4) 3.52(1) . 2_565 ?
O(1) C(3) 3.53(1) . 2_565 ?
O(1) C(8) 3.56(1) . 2_565 ?
#------------------------------------------------------------------------------
#------------------------------------------------------------------------------