1,8,14,20-Tetraoxa-11,23-dithiatricyclo[21.3.0.0^9,13^]hexacosa-9,12,21,24-tetraene
Wagner, Paweł; Łapkowski, Mieczysław; Kubicki, Maciej; Acta Crystallographica Section C 62 (2006) o155–o156; doi:10.1107/S0108270106004999

data_2015233
_publ_section_title
1,8,14,20-Tetraoxa-11,23-dithiatricyclo[21.3.0.0^9,13^]hexacosa-9,12,21,24-tetraene
_journal_coeditor_code           FA1181
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o155
_journal_page_last               o156
_journal_paper_doi               10.1107/S0108270106004999
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H28 O4 S2'
_chemical_formula_moiety         'C20 H28 O4 S2'
_chemical_formula_sum            'C20 H28 O4 S2'
_chemical_formula_weight         396.54
_chemical_name_common
;
[3,4-b][3',4'-l]-dithieno-1,4,11,14-tetraoxacycloeicosane
;
_chemical_name_systematic
;
1,8,14,20-Tetraoxa-11,23-dithiatricyclo[21.3.0.0^9,13^]hexacosa-
9,12,21,24-tetraene
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.595(2)
_cell_length_b                   8.267(2)
_cell_length_c                   26.350(5)
_cell_measurement_reflns_used    73
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20.08
_cell_measurement_theta_min      3.33
_cell_volume                     2090.1(8)
_computing_cell_refinement       'KM-4 User's Guide'
_computing_data_collection       'KM-4 User's Guide (Kuma Diffraction, 1991)'
_computing_data_reduction        'KM-4 User's Guide'
_computing_molecular_graphics
'Stereochemical Workstation Operation Manual (Siemens, 1989)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4'
_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    0.0545
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1845
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0.65
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.212
_refine_ls_extinction_coef       0.0208(19)
_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   0.979
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         1845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0684P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                1125
_reflns_number_total             1845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1181.cif
_cod_data_source_block           I
_cod_database_code               2015233
_cod_database_fobs_code          2015233