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_7114491
_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         'C30 H42 O S Se Ti '
_chemical_formula_sum            'C30 H42 O S Se Ti'
_chemical_formula_weight         577.58
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Wed Mar  7 11:10:53 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.109(4)
_cell_length_b                   14.855(4)
_cell_length_c                   18.680(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      38.1
_cell_measurement_theta_min      26.1
_cell_volume                     2805.2(15)
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.01250
_diffrn_orient_matrix_UB_12      0.01542
_diffrn_orient_matrix_UB_13      0.05165
_diffrn_orient_matrix_UB_21      -0.06859
_diffrn_orient_matrix_UB_22      0.04547
_diffrn_orient_matrix_UB_23      -0.01356
_diffrn_orient_matrix_UB_31      -0.07018
_diffrn_orient_matrix_UB_32      -0.04718
_diffrn_orient_matrix_UB_33      0.00381
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  filter
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.107
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5630
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         70.20
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        4.66
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.904
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1208.00
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.762
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0553
_refine_ls_shift/esd_max         0.0051
_refine_ls_shift/esd_mean        0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00578|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0847
_reflns_number_observed          1834
_reflns_number_total             2852
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            b205445k.txt
_cod_data_source_block           SeTiS
_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) +
0.00578|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) + 0.00578|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2805(1)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C30 H42 O S Se Ti '
_cod_database_code               7114491