Novel multi-chalcogen ring systems with three different chalcogen atoms: synthesis, structure and redox property of five-membered trichalcogenaheterocyclesElectronic supplementary information (ESI) available: satisfactory characterizing data for all the new compounds. Typical experimental procedure, physical and spectroscopic data of all the new compounds and ORTEP view of 2d. See http://www.rsc.org/suppdata/cc/b2/b205445k/
Ogawa, Satoshi; Yoshimura, Satoko; Nagahora, Noriyoshi; Kawai, Yasushi; Mikata, Yuji; Sato, Ryu; Chemical Communications  (2002) 1918–; doi:10.1039/b205445k

data_7114492
_publ_section_title
;
 Novel multi-chalcogen ring systems with three different chalcogen atoms:
 synthesis, structure and redox property of five-membered
 trichalcogenaheterocyclesElectronic supplementary information (ESI)
 available: satisfactory characterizing data for all the new compounds.
 Typical experimental procedure, physical and spectroscopic data of all
 the new compounds and ORTEP view of 2d. See
 http://www.rsc.org/suppdata/cc/b2/b205445k/
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1918
_journal_paper_doi               10.1039/b205445k
_journal_year                    2002
_chemical_formula_moiety         'C10 H12 O S Se Te '
_chemical_formula_sum            'C10 H12 O S Se Te'
_chemical_formula_weight         386.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Wed Mar  6 11:02:07 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 94.66(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.373(2)
_cell_length_b                   16.563(3)
_cell_length_c                   10.046(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1222.8(5)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.02042
_diffrn_orient_matrix_UB_12      -0.04468
_diffrn_orient_matrix_UB_13      -0.06648
_diffrn_orient_matrix_UB_21      -0.02657
_diffrn_orient_matrix_UB_22      0.04059
_diffrn_orient_matrix_UB_23      -0.07267
_diffrn_orient_matrix_UB_31      0.13189
_diffrn_orient_matrix_UB_32      0.00126
_diffrn_orient_matrix_UB_33      -0.01656
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2420
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        1.57
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.548
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0075(8)
_refine_ls_extinction_method
;
Zachariasen(1967) type 2 Gaussian isotropic
;
_refine_ls_goodness_of_fit_obs   0.936
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1926
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0206
_refine_ls_shift/esd_max         0.0220
_refine_ls_shift/esd_mean        0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00123|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0370
_reflns_number_observed          1926
_reflns_number_total             2240
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            b205445k.txt
_cod_data_source_block           SSeTe/Mo
_cod_depositor_comments
;
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 'w = 1/[\s^2^(Fo) +
0.00123|Fo|^2^]' 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) + 0.00123|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1222.7(5)
_cod_original_sg_symbol_H-M      'P 21/a       '
_cod_original_formula_sum        'C10 H12 O S Se Te '
_cod_database_code               7114492