1,4,8,11-Tetrakis(diiodine)-1,4,8,11-tetrathiacyclotetradecane
Blake, Alexander J.; Li, Wan-Sheung; Lippolis, Vito; Schröder, Martin; Acta Crystallographica Section C 53 (1997) 886–888; doi:10.1107/S010827019700067X

data_2006263
_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_paper_doi               10.1107/S010827019700067X
_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
_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
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        'variation +-3'
_diffrn_standards_interval_time  60
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_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      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
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_refine_diff_density_max         0.93
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_refine_ls_extinction_coef       0.00011(17)
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    'riding model with U~iso~(H) = 1.2U~eq~(C)'
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_obs          .0312
_refine_ls_shift/esd_max         0.021
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.022P)^2^+4.60P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0689
_refine_ls_wR_factor_obs         .0631
_reflns_number_observed          2133
_reflns_number_total             2419
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1440.cif
_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).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.022P)^2^+4.60P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.022P)^2^+4.60P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        688.04(19)
_cod_database_code               2006263