1,3,5,7-Tetraselena-2,4,6,8(2,5)-tetrathiophenaoctaphane
Kunnari, Sari M.; Oilunkaniemi, Raija; Laitinen, Risto S.; Ahlgren, Markku; Acta Crystallographica Section C 58 (2002) o610–o611; doi:10.1107/S0108270102015408

data_2013001
_publ_section_title
;
 1,3,5,7-Tetraselena-2,4,6,8(2,5)-tetrathiophenaoctaphane
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o610
_journal_page_last               o611
_journal_paper_doi               10.1107/S0108270102015408
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C16 H8 S4 Se4'
_chemical_formula_sum            'C16 H8 S4 Se4'
_chemical_formula_weight         644.34
_chemical_name_common            1,3,5,7-tetraselenathiocalix[4]arene
_chemical_name_systematic
;
1,3,5,7-Tetraselena-2,4,6,8(2,5)-tetrathiophenaoctaphane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                97.96(3)
_cell_angle_beta                 92.49(3)
_cell_angle_gamma                92.68(3)
_cell_formula_units_Z            1
_cell_length_a                   6.3186(13)
_cell_length_b                   8.0176(16)
_cell_length_c                   9.7493(19)
_cell_measurement_reflns_used    1636
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      3.09
_cell_volume                     487.98(17)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection
'KappaCCD Server Software (Bruker-Nonius, 2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6496
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.942
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.238
_exptl_absorpt_correction_type   \y
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.48
_refine_ls_extinction_coef       0.0063(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.7694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                1636
_reflns_number_total             1908
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1580.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        487.99(17)
_cod_database_code               2013001
_cod_database_fobs_code          2013001