#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006263.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006263
loop_
_publ_author_name
'Blake, A. J.'
'Li, W.-S.'
'Lippolis, V.'
'Schr\"oder, M.'
_publ_section_title
;
 1,4,8,11-Tetrakis(diiodine)-1,4,8,11-tetrathiacyclotetradecane
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              886
_journal_page_last               888
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C10 H20 S4 , 4I2'
_chemical_formula_moiety         'C10 H20 I8 S4'
_chemical_formula_sum            'C10 H20 I8 S4'
_chemical_formula_weight         1283.70
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                64.196(16)
_cell_angle_beta                 77.525(14)
_cell_angle_gamma                82.951(11)
_cell_formula_units_Z            1
_cell_length_a                   8.3549(11)
_cell_length_b                   9.1092(14)
_cell_length_c                   10.290(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.4
_cell_volume                     688.0(2)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w-2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2419
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        'variation +-3'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.316
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    3.098
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.85
_refine_ls_extinction_coef       0.00011(17)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.156
_refine_ls_goodness_of_fit_obs   1.130
_refine_ls_hydrogen_treatment    'riding model with U~iso~(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_obs          0.0312
_refine_ls_shift/esd_max         0.021
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.022P)^2^+4.60P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0689
_refine_ls_wR_factor_obs         0.0631
_reflns_number_observed          2133
_reflns_number_total             2419
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    ab1440.cif
_[local]_cod_data_source_block   14S4I6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_torsion_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        688.04(19)
_cod_database_code               2006263
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 0.0266(10) 0.0252(9) 0.0231(10) -0.0005(8) -0.0102(8) -0.0057(8)
C2 0.023(4) 0.033(4) 0.024(4) -0.001(3) -0.005(3) -0.006(4)
C3 0.034(4) 0.020(4) 0.033(5) -0.001(3) -0.013(4) -0.007(3)
S4 0.0230(9) 0.0220(9) 0.0239(10) -0.0011(7) -0.0085(8) -0.0072(8)
C5 0.021(4) 0.030(4) 0.034(5) 0.004(3) -0.007(3) -0.018(4)
C6 0.024(4) 0.028(4) 0.033(5) 0.001(3) -0.009(3) -0.015(4)
C7 0.040(5) 0.021(4) 0.031(5) -0.006(3) -0.025(4) 0.002(3)
I1 0.0221(3) 0.0252(3) 0.0184(3) -0.00373(18) -0.00500(19) -0.0069(2)
I2 0.0403(3) 0.0355(3) 0.0565(4) 0.0137(2) -0.0240(3) -0.0301(3)
I3 0.0242(3) 0.0217(3) 0.0239(3) -0.00110(19) -0.0031(2) -0.0074(2)
I4 0.0783(5) 0.0357(3) 0.0203(3) -0.0117(3) 0.0048(3) -0.0098(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
S1 0.7321(2) 0.3087(2) 1.2082(2) 0.0257(4) Uani d . 1 S
C2 0.5606(9) 0.1768(10) 1.3154(9) 0.0284(17) Uani d . 1 C
H2A 0.5777 0.0775 1.2971 0.034 Uiso calc R 1 H
H2B 0.5611 0.1425 1.4208 0.034 Uiso calc R 1 H
C3 0.3949(10) 0.2512(9) 1.2845(9) 0.0293(18) Uani d . 1 C
H3A 0.3091 0.1776 1.3583 0.035 Uiso calc R 1 H
H3B 0.3838 0.2626 1.1866 0.035 Uiso calc R 1 H
S4 0.3629(2) 0.4509(2) 1.2889(2) 0.0231(4) Uani d . 1 S
C5 0.1575(9) 0.5009(10) 1.2460(9) 0.0265(17) Uani d . 1 C
H5A 0.0858 0.4087 1.3127 0.032 Uiso calc R 1 H
H5B 0.1130 0.5976 1.2640 0.032 Uiso calc R 1 H
C6 0.1531(9) 0.5368(9) 1.0866(9) 0.0269(17) Uani d . 1 C
H6A 0.0402 0.5722 1.0679 0.032 Uiso calc R 1 H
H6B 0.1812 0.4351 1.0728 0.032 Uiso calc R 1 H
C7 0.2721(10) 0.6693(9) 0.9745(9) 0.0320(19) Uani d . 1 C
H7A 0.3846 0.6384 0.9956 0.038 Uiso calc R 1 H
H7B 0.2394 0.7742 0.9813 0.038 Uiso calc R 1 H
I1 0.98559(6) 0.07256(6) 1.28410(5) 0.02222(14) Uani d . 1 I
I2 1.24305(7) -0.15841(7) 1.34775(7) 0.03909(18) Uani d . 1 I
I3 0.30819(6) 0.32833(6) 1.60394(6) 0.02425(14) Uani d . 1 I
I4 0.26844(9) 0.17163(7) 1.90570(6) 0.0469(2) Uani d . 1 I
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 I1 I2 . . 177.71(5) yes
S4 I3 I4 . . 172.50(4) yes
C7 S1 C2 2_667 . 101.3(4) ?
C7 S1 I1 2_667 . 100.8(3) ?
C2 S1 I1 . . 97.9(3) ?
C3 C2 S1 . . 115.3(6) ?
C2 C3 S4 . . 111.9(5) ?
C5 S4 C3 . . 99.3(3) ?
C5 S4 I3 . . 103.8(3) ?
C3 S4 I3 . . 95.8(3) ?
C6 C5 S4 . . 113.0(5) ?
C5 C6 C7 . . 112.8(6) ?
C6 C7 S1 . 2_667 109.1(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 I1 . 2.803(2) yes
I1 I2 . 2.7894(8) yes
S4 I3 . 2.880(2) yes
I3 I4 . 2.7571(10) yes
S1 C2 . 1.816(8) ?
C2 C3 . 1.500(11) ?
C3 S4 . 1.825(8) ?
S4 C5 . 1.819(7) ?
C5 C6 . 1.534(11) ?
C6 C7 . 1.538(11) ?
C7 S1 2_667 1.809(8) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 S1 C2 C3 2_667 . -66.7(7) yes
I1 S1 C2 C3 . . -169.4(6) yes
S1 C2 C3 S4 . . -49.9(8) yes
C2 C3 S4 C5 . . 179.4(6) yes
C2 C3 S4 I3 . . -75.6(6) yes
C3 S4 C5 C6 . . -70.1(6) yes
I3 S4 C5 C6 . . -168.4(5) yes
S4 C5 C6 C7 . . -53.9(8) yes
C5 C6 C7 S1 . 2_667 175.9(5) yes
C7 S1 I1 I2 2_667 . 25.3(12) yes
C2 S1 I1 I2 . . 128.4(11) yes
C5 S4 I3 I4 . . 109.9(4) yes
C3 S4 I3 I4 . . 8.8(5) yes