#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/01/7050116.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_7050116
loop_
_publ_author_name
'Koposov, Alexey Y.'
'Nemykin, Victor N.'
'Zhdankin, Viktor V.'
_publ_section_title
;
 Intra- and intermolecular interactions in the solid state structure of
 2-iodylbenzenesulfonamides: a heptacoordinated organic iodine(v)
 compound
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              998
_journal_paper_doi               10.1039/b506573a
_journal_volume                  29
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C10 H12 I1 N1 O6 S1'
_chemical_formula_sum            'C10 H12 I N O6 S'
_chemical_formula_weight         401.18
_chemical_name_common            Alex-3
_space_group_IT_number           1
_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
_audit_creation_date             05-06-14
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                101.53(3)
_cell_angle_beta                 96.26(3)
_cell_angle_gamma                100.54(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5196(15)
_cell_length_b                   8.1049(16)
_cell_length_c                   11.426(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15
_cell_volume                     663.1(3)
_computing_cell_refinement       WinAFC
_computing_data_collection       'Rigaku AFC-7R'
_computing_data_reduction        'TeXsan 1.10b'
_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3026
_diffrn_reflns_theta_full        27.458
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_min         2.623
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  0.9993
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.66
_refine_diff_density_min         -4.10
_refine_ls_abs_structure_details 'Flack, 95 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.42(13)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9737
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         2931
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.003641
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
35.0 55.6 28.0 7.70
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1524
_refine_ls_wR_factor_gt          0.1514
_refine_ls_wR_factor_ref         0.1514
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                2931
_reflns_number_total             3026
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   3.15
_oxford_diffrn_Wilson_scale      10.46
_oxford_refine_ls_scale          0.3076(8)
_oxford_structure_analysis_title 'sulf3 in P 1'
_cod_data_source_file            b506573a.txt
_cod_data_source_block           1
_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_original_formula_sum        'C10 H12 I1 N1 O6 S1'
_cod_database_code               7050116
loop_
_symmetry_equiv_pos_as_xyz
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
I1 I 0.3822(3) 0.4982(5) -0.9472(3) 0.0395 1.0000 Uani . . . . . .
O2 O 0.5666(18) 0.468(2) -0.8457(11) 0.0576 1.0000 Uani . . . . . .
C3 C 0.336(2) 0.2506(16) -1.0710(13) 0.0382 1.0000 Uani . . . . . .
C4 C 0.3274(17) 0.2190(16) -1.1964(12) 0.0361 1.0000 Uani . . . . . .
S5 S 0.3818(5) 0.3804(5) -1.2761(4) 0.0407 1.0000 Uani . . . . . .
N6 N 0.6010(16) 0.4180(15) -1.2718(10) 0.0450 1.0000 Uani . . . . . .
C7 C 0.691(2) 0.283(2) -1.3257(11) 0.0467 1.0000 Uani . . . . . .
O9 O 0.3400(18) 0.5366(19) -1.2048(11) 0.0579 1.0000 Uani . . . . . .
O10 O 0.2960(15) 0.3116(17) -1.3989(9) 0.0520 1.0000 Uani . . . . . .
C11 C 0.286(3) 0.050(2) -1.2591(16) 0.0504 1.0000 Uani . . . . . .
C12 C 0.258(4) -0.090(3) -1.204(3) 0.0607 1.0000 Uani . . . . . .
C13 C 0.277(3) -0.050(4) -1.078(2) 0.0766 1.0000 Uani . . . . . .
C14 C 0.307(3) 0.119(3) -1.0089(17) 0.0578 1.0000 Uani . . . . . .
O15 O 0.1959(17) 0.4367(18) -0.8634(9) 0.0506 1.0000 Uani . . . . . .
I16 I -0.1186(3) -0.4627(5) -0.9443(3) 0.0392 1.0000 Uani . . . . . .
O17 O -0.3091(17) -0.4051(17) -1.0326(10) 0.0470 1.0000 Uani . . . . . .
C18 C -0.051(2) -0.219(3) -0.8157(15) 0.0438 1.0000 Uani . . . . . .
C19 C 0.0073(18) -0.1872(18) -0.6937(12) 0.0386 1.0000 Uani . . . . . .
S20 S 0.0433(5) -0.3547(5) -0.6165(4) 0.0387 1.0000 Uani . . . . . .
N21 N 0.2476(15) -0.3827(14) -0.6278(10) 0.0421 1.0000 Uani . . . . . .
C22 C 0.4075(18) -0.2422(18) -0.5769(12) 0.0465 1.0000 Uani . . . . . .
C23 C 0.441(2) -0.1232(19) -0.6658(13) 0.0466 1.0000 Uani . . . . . .
O24 O 0.511(2) 0.040(2) -0.6046(13) 0.0579 1.0000 Uani . . . . . .
C25 C 0.541(5) 0.158(5) -0.680(3) 0.0817 1.0000 Uani . . . . . .
O26 O 0.418(2) -0.1660(15) -0.7713(10) 0.0619 1.0000 Uani . . . . . .
C27 C 0.576(2) -0.321(2) -0.5533(18) 0.0604 1.0000 Uani . . . . . .
O28 O -0.0778(14) -0.5103(16) -0.6823(9) 0.0457 1.0000 Uani . . . . . .
O29 O 0.0364(15) -0.2900(16) -0.4915(9) 0.0498 1.0000 Uani . . . . . .
C30 C 0.044(3) -0.017(3) -0.6203(17) 0.0505 1.0000 Uani . . . . . .
C32 C -0.074(2) -0.083(3) -0.8699(15) 0.0505 1.0000 Uani . . . . . .
O33 O 0.0497(19) -0.406(2) -1.0379(12) 0.0591 1.0000 Uani . . . . . .
C1 C -0.034(3) 0.083(2) -0.8029(15) 0.0580 1.0000 Uani . . . . . .
C26 C 0.024(3) 0.106(3) -0.680(3) 0.0559 1.0000 Uani . . . . . .
O6 O 0.724(2) 0.013(2) -1.2944(14) 0.0633 1.0000 Uani . . . . . .
C8 C 0.875(3) 0.361(3) -1.359(2) 0.0764 1.0000 Uani . . . . . .
C2 C 0.731(2) 0.1702(19) -1.2366(13) 0.0467 1.0000 Uani . . . . . .
C10 C 0.758(5) -0.117(3) -1.224(3) 0.0798 1.0000 Uani . . . . . .
O1 O 0.765(2) 0.2236(17) -1.1276(11) 0.0596 1.0000 Uani . . . . . .
H71 H 0.6106 0.2107 -1.4013 0.0554 1.0000 Uiso R . . . . .
H111 H 0.2775 0.0278 -1.3497 0.0488 1.0000 Uiso R . . . . .
H121 H 0.2300 -0.2123 -1.2536 0.0691 1.0000 Uiso R . . . . .
H131 H 0.2703 -0.1443 -1.0314 0.0930 1.0000 Uiso R . . . . .
H141 H 0.3107 0.1483 -0.9182 0.0734 1.0000 Uiso R . . . . .
H221 H 0.3843 -0.1738 -0.4986 0.0496 1.0000 Uiso R . . . . .
H251 H 0.6019 0.2752 -0.6303 0.0884 1.0000 Uiso R . . . . .
H252 H 0.6383 0.1251 -0.7380 0.0884 1.0000 Uiso R . . . . .
H253 H 0.4325 0.1620 -0.7335 0.0884 1.0000 Uiso R . . . . .
H271 H 0.6864 -0.2292 -0.5180 0.0677 1.0000 Uiso R . . . . .
H272 H 0.5975 -0.3928 -0.6306 0.0677 1.0000 Uiso R . . . . .
H273 H 0.5524 -0.3984 -0.4947 0.0677 1.0000 Uiso R . . . . .
H301 H 0.0840 0.0074 -0.5295 0.0531 1.0000 Uiso R . . . . .
H321 H -0.1175 -0.1043 -0.9589 0.0534 1.0000 Uiso R . . . . .
H11 H -0.0476 0.1837 -0.8405 0.0639 1.0000 Uiso R . . . . .
H261 H 0.0626 0.2292 -0.6337 0.0697 1.0000 Uiso R . . . . .
H81 H 0.9372 0.2691 -1.3971 0.0933 1.0000 Uiso R . . . . .
H82 H 0.8577 0.4375 -1.4171 0.0933 1.0000 Uiso R . . . . .
H83 H 0.9577 0.4335 -1.2838 0.0933 1.0000 Uiso R . . . . .
H101 H 0.7525 -0.2333 -1.2780 0.0821 1.0000 Uiso R . . . . .
H102 H 0.8853 -0.0788 -1.1739 0.0821 1.0000 Uiso R . . . . .
H103 H 0.6670 -0.1306 -1.1670 0.0821 1.0000 Uiso R . . . . .
H61 H 0.6676 0.5220 -1.2359 0.0539 1.0000 Uiso R . . . . .
H211 H 0.2639 -0.4848 -0.6655 0.0498 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O17 1_665 I1 . O2 . 72.7(5) yes
O17 1_665 I1 . C3 . 89.5(5) yes
O2 . I1 . C3 . 97.2(7) yes
O17 1_665 I1 . O15 . 170.0(5) yes
O2 . I1 . O15 . 97.9(7) yes
C3 . I1 . O15 . 95.1(6) yes
I1 . C3 . C4 . 127.0(11) yes
I1 . C3 . C14 . 110.2(12) yes
C4 . C3 . C14 . 122.8(14) yes
C3 . C4 . S5 . 123.9(10) yes
C3 . C4 . C11 . 117.5(13) yes
S5 . C4 . C11 . 118.5(12) yes
C4 . S5 . N6 . 106.7(6) yes
C4 . S5 . O9 . 106.2(7) yes
N6 . S5 . O9 . 106.3(7) yes
C4 . S5 . O10 . 107.2(7) yes
N6 . S5 . O10 . 109.0(6) yes
O9 . S5 . O10 . 120.7(8) yes
S5 . N6 . C7 . 120.6(10) yes
S5 . N6 . H61 . 119.658 no
C7 . N6 . H61 . 119.714 no
N6 . C7 . C8 . 110.9(15) yes
N6 . C7 . C2 . 111.1(11) yes
C8 . C7 . C2 . 106.7(13) yes
N6 . C7 . H71 . 109.203 no
C8 . C7 . H71 . 108.602 no
C2 . C7 . H71 . 110.316 no
C4 . C11 . C12 . 123.6(19) yes
C4 . C11 . H111 . 117.305 no
C12 . C11 . H111 . 119.048 no
C11 . C12 . C13 . 116(2) yes
C11 . C12 . H121 . 120.842 no
C13 . C12 . H121 . 123.065 no
C12 . C13 . C14 . 123(3) yes
C12 . C13 . H131 . 120.647 no
C14 . C13 . H131 . 116.163 no
C13 . C14 . C3 . 116.6(18) yes
C13 . C14 . H141 . 123.253 no
C3 . C14 . H141 . 120.121 no
O17 . I16 . C18 . 93.8(6) yes
O17 . I16 . O33 . 95.9(6) yes
C18 . I16 . O33 . 95.6(6) yes
I1 1_445 O17 . I16 . 109.2(5) yes
I16 . C18 . C19 . 128.3(12) yes
I16 . C18 . C32 . 111.9(12) yes
C19 . C18 . C32 . 119.8(18) yes
C18 . C19 . S20 . 122.8(12) yes
C18 . C19 . C30 . 121.3(15) yes
S20 . C19 . C30 . 115.9(11) yes
C19 . S20 . N21 . 107.3(6) yes
C19 . S20 . O28 . 107.3(6) yes
N21 . S20 . O28 . 106.5(7) yes
C19 . S20 . O29 . 107.0(7) yes
N21 . S20 . O29 . 107.6(6) yes
O28 . S20 . O29 . 120.5(7) yes
S20 . N21 . C22 . 121.0(9) yes
S20 . N21 . H211 . 119.427 no
C22 . N21 . H211 . 119.542 no
N21 . C22 . C23 . 110.2(10) yes
N21 . C22 . C27 . 108.6(12) yes
C23 . C22 . C27 . 110.1(13) yes
N21 . C22 . H221 . 109.013 no
C23 . C22 . H221 . 109.413 no
C27 . C22 . H221 . 109.492 no
C22 . C23 . O24 . 110.2(13) yes
C22 . C23 . O26 . 126.3(14) yes
O24 . C23 . O26 . 123.4(16) yes
C23 . O24 . C25 . 113.8(20) yes
O24 . C25 . H251 . 110.422 no
O24 . C25 . H252 . 110.335 no
H251 . C25 . H252 . 104.022 no
O24 . C25 . H253 . 114.440 no
H251 . C25 . H253 . 111.573 no
H252 . C25 . H253 . 105.420 no
C22 . C27 . H271 . 110.522 no
C22 . C27 . H272 . 109.907 no
H271 . C27 . H272 . 109.706 no
C22 . C27 . H273 . 109.237 no
H271 . C27 . H273 . 109.017 no
H272 . C27 . H273 . 108.412 no
C19 . C30 . C26 . 114.7(19) yes
C19 . C30 . H301 . 121.927 no
C26 . C30 . H301 . 123.329 no
C18 . C32 . C1 . 120.6(16) yes
C18 . C32 . H321 . 120.916 no
C1 . C32 . H321 . 118.451 no
C32 . C1 . C26 . 116.2(18) yes
C32 . C1 . H11 . 121.864 no
C26 . C1 . H11 . 121.891 no
C1 . C26 . C30 . 127(2) yes
C1 . C26 . H261 . 115.235 no
C30 . C26 . H261 . 117.412 no
C2 . O6 . C10 . 118.9(18) yes
C7 . C8 . H81 . 111.506 no
C7 . C8 . H82 . 110.625 no
H81 . C8 . H82 . 108.225 no
C7 . C8 . H83 . 109.755 no
H81 . C8 . H83 . 108.666 no
H82 . C8 . H83 . 107.968 no
C7 . C2 . O6 . 110.6(13) yes
C7 . C2 . O1 . 123.5(14) yes
O6 . C2 . O1 . 125.8(15) yes
O6 . C10 . H101 . 112.284 no
O6 . C10 . H102 . 110.192 no
H101 . C10 . H102 . 107.130 no
O6 . C10 . H103 . 111.111 no
H101 . C10 . H103 . 108.435 no
H102 . C10 . H103 . 107.490 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 . O17 1_665 2.662(11) yes
I1 . O2 . 1.793(12) yes
I1 . C3 . 2.157(12) yes
I1 . O15 . 1.832(11) yes
C3 . C4 . 1.395(18) yes
C3 . C14 . 1.39(2) yes
C4 . S5 . 1.752(13) yes
C4 . C11 . 1.37(2) yes
S5 . N6 . 1.614(12) yes
S5 . O9 . 1.467(13) yes
S5 . O10 . 1.434(10) yes
N6 . C7 . 1.456(19) yes
N6 . H61 . 0.890 no
C7 . C8 . 1.53(2) yes
C7 . C2 . 1.54(2) yes
C7 . H71 . 1.005 no
C11 . C12 . 1.40(3) yes
C11 . H111 . 1.007 no
C12 . C13 . 1.39(4) yes
C12 . H121 . 1.010 no
C13 . C14 . 1.41(4) yes
C13 . H131 . 1.013 no
C14 . H141 . 1.012 no
I16 . O17 . 1.845(13) yes
I16 . C18 . 2.15(2) yes
I16 . O33 . 1.799(13) yes
C18 . C19 . 1.37(2) yes
C18 . C32 . 1.40(3) yes
C19 . S20 . 1.804(14) yes
C19 . C30 . 1.42(2) yes
S20 . N21 . 1.608(11) yes
S20 . O28 . 1.427(10) yes
S20 . O29 . 1.430(10) yes
N21 . C22 . 1.471(16) yes
N21 . H211 . 0.890 no
C22 . C23 . 1.544(19) yes
C22 . C27 . 1.54(2) yes
C22 . H221 . 1.005 no
C23 . O24 . 1.34(2) yes
C23 . O26 . 1.170(18) yes
O24 . C25 . 1.41(4) yes
C25 . H251 . 0.997 no
C25 . H252 . 1.074 no
C25 . H253 . 0.977 no
C27 . H271 . 0.995 no
C27 . H272 . 1.002 no
C27 . H273 . 1.011 no
C30 . C26 . 1.34(3) yes
C30 . H301 . 1.017 no
C32 . C1 . 1.37(3) yes
C32 . H321 . 1.004 no
C1 . C26 . 1.38(3) yes
C1 . H11 . 1.009 no
C26 . H261 . 1.010 no
O6 . C2 . 1.30(2) yes
O6 . C10 . 1.49(3) yes
C8 . H81 . 1.003 no
C8 . H82 . 1.012 no
C8 . H83 . 1.007 no
C2 . O1 . 1.216(18) yes
C10 . H101 . 1.009 no
C10 . H102 . 1.021 no
C10 . H103 . 1.004 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652838
