5-(4,5-Diiodo-1,3-dithiol-2-ylidene)-4',5'-bis(methylsulfanyl)-2,2'-bi-1,3-dithiol-4(5<i>H</i>)-one
Ueda, Kazumasa; Yoza, Kenji; Acta Crystallographica Section E 65 (2009) o2716–; doi:10.1107/S160053680904032X

data_2224029
_publ_section_title
5-(4,5-Diiodo-1,3-dithiol-2-ylidene)-4',5'-bis(methylsulfanyl)-2,2'-bi-1,3-dithiol-4(5<i>H</i>)-one
_journal_coeditor_code           TK2544
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2716
_journal_paper_doi               10.1107/S160053680904032X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H6 I2 O S8'
_chemical_formula_moiety         'C11 H6 I2 O S8'
_chemical_formula_sum            'C11 H6 I2 O S8'
_chemical_formula_weight         664.44
_chemical_name_systematic
;
5-(4,5-Diiodo-1,3-dithiol-2-ylidene)-4',5'-bis(methylsulfanyl)-
2,2'-bi-1,3-dithiol-4(5<i>H</i>)-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.188(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7642(14)
_cell_length_b                   17.652(3)
_cell_length_c                   14.124(3)
_cell_measurement_reflns_used    3988
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     1916.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker, 2002)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11092
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.6
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    4.150
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.557
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4403
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.019P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0511
_reflns_number_gt                3764
_reflns_number_total             4403
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2544.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224029
_cod_database_fobs_code          2224029