#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/41/7104124.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_7104124
loop_
_publ_author_name
'Nagasawa, Isoroku'
'Amita, Hideaki'
'Kitagawa, Hiroshi'
_publ_section_title
;
 A new type of iodosulfite ion formulated as I2SO2(2-).
;
_journal_issue                   2
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              204
_journal_page_last               205
_journal_paper_doi               10.1039/b815809f
_journal_volume                  34
_journal_year                    2008
_chemical_formula_moiety         'C20 H48 P4 Pt, O2 S, 2(I) '
_chemical_formula_sum            'C20 H48 I2 O2 P4 Pt S'
_chemical_formula_weight         925.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.1959(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.3987(9)
_cell_length_b                   7.9339(2)
_cell_length_c                   21.585(1)
_cell_measurement_reflns_used    4288
_cell_measurement_temperature    277.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3160.9(2)
_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  SHELXL97
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 97.1000
_diffrn_measured_fraction_theta_max 27.4835
_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  0.045
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12432
_diffrn_reflns_theta_full        27.4835
_diffrn_reflns_theta_max         27.4835
_diffrn_reflns_theta_min         3.1291
_exptl_absorpt_coefficient_mu    6.659
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1776.0
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.455
_exptl_crystal_size_min          0.184
_refine_diff_density_max         1.60
_refine_diff_density_min         -5.64
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.582
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3491
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0390
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                3491
_reflns_number_total             3568
_reflns_threshold_expression     F²>2.0sigma(I)
_cod_data_source_file            b815809f.txt
_cod_data_source_block           '_Pt(depe)2(ISO2)2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C20 H48 I2 O2 P4 Pt S '
_cod_database_code               7104124
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
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_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)
;
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_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_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 ?
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
