#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:09:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180126 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/24/7102404.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_7102404
loop_
_publ_author_name
'Zhdankin, Viktor V'
'Litvinov, Dmitry N'
'Koposov, Alexey Y'
'Luu, Thanh'
'Ferguson, Michael J'
'McDonald, Robert'
'Tykwinski, Rik R'
_publ_section_title
;
 Preparation and structure of 2-iodoxybenzoate esters: soluble and
 stable periodinane oxidizing reagents.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              106
_journal_page_last               107
_journal_paper_doi               10.1039/b312961f
_journal_year                    2004
_chemical_formula_sum            'C10 H13 I O5 S'
_chemical_formula_weight         372.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                81.2810(10)
_cell_angle_beta                 76.5950(10)
_cell_angle_gamma                67.4220(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0364(4)
_cell_length_b                   9.0124(5)
_cell_length_c                   10.0969(6)
_cell_measurement_reflns_used    5405
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.396
_cell_measurement_theta_min      2.796
_cell_volume                     655.25(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4571
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.609
_exptl_absorpt_correction_T_max  0.5852
_exptl_absorpt_correction_T_min  0.3735
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0853(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0096P)²+0.4186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0424
_reflns_number_gt                2617
_reflns_number_total             2632
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b312961f.txt
_cod_data_source_block           compound(4a)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7102404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I I 0.349304(14) 0.049397(13) 0.163169(11) 0.01886(7) Uani 1 1 d .
O1 O 0.2989(2) 0.1897(2) 0.39440(16) 0.0312(3) Uani 1 1 d .
O2 O 0.0592(2) 0.31119(19) 0.55443(15) 0.0283(3) Uani 1 1 d .
O3 O 0.3121(2) -0.0008(2) 0.00865(15) 0.0299(3) Uani 1 1 d .
O4 O 0.4423(2) -0.14454(19) 0.25000(17) 0.0355(4) Uani 1 1 d .
C1 C 0.0724(3) 0.1046(2) 0.26814(19) 0.0191(4) Uani 1 1 d .
C2 C 0.0097(3) 0.1787(2) 0.3916(2) 0.0200(4) Uani 1 1 d .
C3 C -0.1693(3) 0.2020(2) 0.4608(2) 0.0244(4) Uani 1 1 d .
H3 H -0.2144 0.2522 0.5447 0.029 Uiso 1 1 calc R
C4 C -0.2810(3) 0.1518(3) 0.4072(2) 0.0281(4) Uani 1 1 d .
H4 H -0.4023 0.1668 0.4551 0.034 Uiso 1 1 calc R
C5 C -0.2173(3) 0.0799(3) 0.2841(2) 0.0284(4) Uani 1 1 d .
H5 H -0.2952 0.0463 0.2480 0.034 Uiso 1 1 calc R
C6 C -0.0393(3) 0.0567(2) 0.2129(2) 0.0241(4) Uani 1 1 d .
H6 H 0.0042 0.0089 0.1279 0.029 Uiso 1 1 calc R
C7 C 0.1376(3) 0.2256(2) 0.4454(2) 0.0220(4) Uani 1 1 d .
C8 C 0.1803(3) 0.3587(3) 0.6108(2) 0.0345(5) Uani 1 1 d .
H8A H 0.1078 0.4323 0.6828 0.041 Uiso 1 1 calc R
H8B H 0.2456 0.4131 0.5385 0.041 Uiso 1 1 calc R
H8C H 0.2693 0.2629 0.6492 0.041 Uiso 1 1 calc R
S S 0.29549(7) 0.46323(6) 0.04701(6) 0.02832(12) Uani 1 1 d .
O1S O 0.1669(2) 0.37390(19) 0.1090(2) 0.0412(4) Uani 1 1 d .
C1S C 0.2914(3) 0.4962(3) -0.1302(2) 0.0351(5) Uani 1 1 d .
H1SA H 0.3525 0.3933 -0.1729 0.042 Uiso 1 1 calc R
H1SB H 0.3556 0.5697 -0.1722 0.042 Uiso 1 1 calc R
H1SC H 0.1638 0.5438 -0.1433 0.042 Uiso 1 1 calc R
C2S C 0.1726(4) 0.6662(3) 0.0919(3) 0.0401(6) Uani 1 1 d .
H2SA H 0.1554 0.6704 0.1908 0.048 Uiso 1 1 calc R
H2SB H 0.0526 0.7061 0.0649 0.048 Uiso 1 1 calc R
H2SC H 0.2424 0.7336 0.0447 0.048 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables 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_3
O4 I O3 102.62(8) .
O4 I C1 96.79(7) .
O3 I C1 95.12(7) .
O4 I O1 89.52(7) .
O3 I O1 162.35(6) .
C1 I O1 70.46(6) .
O4 I O1S 162.79(7) .
O3 I O1S 92.29(7) .
C1 I O1S 73.07(6) .
O1 I O1S 74.10(6) .
O4 I O3 90.22(6) 2_655
O3 I O3 78.19(6) 2_655
C1 I O3 171.26(6) 2_655
O1 I O3 114.98(4) 2_655
O1S I O3 101.34(5) 2_655
C7 O1 I 106.31(12) .
C7 O2 C8 115.55(16) .
C6 C1 C2 121.57(18) .
C6 C1 I 117.20(14) .
C2 C1 I 121.15(13) .
C3 C2 C1 118.72(18) .
C3 C2 C7 122.63(18) .
C1 C2 C7 118.63(17) .
C4 C3 C2 120.03(19) .
C3 C4 C5 120.48(19) .
C4 C5 C6 120.38(19) .
C1 C6 C5 118.80(19) .
O1 C7 O2 123.05(18) .
O1 C7 C2 123.12(18) .
O2 C7 C2 113.84(17) .
O1S S C1S 106.47(12) .
O1S S C2S 105.52(11) .
C1S S C2S 98.00(12) .
S O1S I 112.94(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I O4 1.7940(15) .
I O3 1.8061(14) .
I C1 2.1307(19) .
I O1 2.6979(15) .
I O1S 2.7560(16) .
I O3 2.7805(15) 2_655
O1 C7 1.212(2) .
O2 C7 1.329(2) .
O2 C8 1.451(2) .
C1 C6 1.381(3) .
C1 C2 1.399(3) .
C2 C3 1.396(3) .
C2 C7 1.480(3) .
C3 C4 1.384(3) .
C4 C5 1.386(3) .
C5 C6 1.395(3) .
S O1S 1.5145(15) .
S C1S 1.775(2) .
S C2S 1.784(2) .
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
O4 I O1 C7 -100.83(14) .
O3 I O1 C7 33.1(3) .
C1 I O1 C7 -3.45(13) .
O1S I O1 C7 73.83(14) .
O3 I O1 C7 169.15(13) 2_655
O4 I C1 C6 -89.54(16) .
O3 I C1 C6 13.85(16) .
O1 I C1 C6 -176.61(16) .
O1S I C1 C6 104.69(15) .
O3 I C1 C6 53.5(4) 2_655
O4 I C1 C2 87.19(16) .
O3 I C1 C2 -169.43(15) .
O1 I C1 C2 0.12(14) .
O1S I C1 C2 -78.59(15) .
O3 I C1 C2 -129.7(3) 2_655
C6 C1 C2 C3 1.0(3) .
I C1 C2 C3 -175.58(14) .
C6 C1 C2 C7 179.45(18) .
I C1 C2 C7 2.9(2) .
C1 C2 C3 C4 0.1(3) .
C7 C2 C3 C4 -178.27(19) .
C2 C3 C4 C5 -0.7(3) .
C3 C4 C5 C6 0.2(3) .
C2 C1 C6 C5 -1.5(3) .
I C1 C6 C5 175.23(15) .
C4 C5 C6 C1 0.9(3) .
I O1 C7 O2 -173.38(16) .
I O1 C7 C2 6.3(2) .
C8 O2 C7 O1 -0.7(3) .
C8 O2 C7 C2 179.66(17) .
C3 C2 C7 O1 171.4(2) .
C1 C2 C7 O1 -7.0(3) .
C3 C2 C7 O2 -8.9(3) .
C1 C2 C7 O2 172.69(17) .
C1S S O1S I 102.64(11) .
C2S S O1S I -153.91(12) .
O4 I O1S S 110.5(2) .
O3 I O1S S -99.23(12) .
C1 I O1S S 166.12(13) .
O1 I O1S S 92.19(11) .
O3 I O1S S -20.82(12) 2_655
