(6aα,6bβ,12bβ,12cα)-6a,6b,12b,12c-Tetrahydrocyclobuta[1,2-<i>c</i>:4,3-<i>c</i>']di[1]benzothiopyran-6,7-dione
Kopf, Jürgen; Maelger, Harald; Thiemann, Carolin; Margaretha, Paul; Acta Crystallographica Section C 50 (1994) 1922–1924; doi:10.1107/S0108270194005482

data_2010341
_publ_section_title
(6a\a,6b\b,12b\b,12c\a)-6a,6b,12b,12c-Tetrahydrocyclobuta[1,2-<i>c</i>:4,3-<i>c</i>']di[1]benzothiopyran-6,7-dione
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1922
_journal_page_last               1924
_journal_paper_doi               10.1107/S0108270194005482
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H12 O2 S2'
_chemical_formula_weight         324.40
_chemical_melting_point          512.5(5)
_chemical_name_systematic
;
(6a\a,6b\b,12b\b,12c\a)-6a,6b,12b,12c-tetrahydrocyclobuta[1,2-c:4,3-c']
bis[1]benzothiopyran-6,7-dione
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   9.9360(10)
_cell_length_b                   9.9360(10)
_cell_length_c                   52.270(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      48.2
_cell_measurement_theta_min      42.6
_cell_volume                     4469.0(11)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'CADSHEL (Kopf, 1987)'
_computing_molecular_graphics    'SCHAKAL88 (Keller, 1988)'
_computing_publication_material  'CIF2TEX (Kopf, 1992a); FCF2FOC (Kopf, 1992b)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1757
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            8937
_diffrn_reflns_theta_max         76.5
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       'transparent blocks'
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.317
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       \c=0.0000(2)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001\cF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   0.996
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         6272
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      0.996
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_obs          0.0663
_refine_ls_shift/esd_max         -3.108
_refine_ls_shift/esd_mean        0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w=1/[\s^2^(F~o~^2^)+(0.1273P)^2^ +1.6383P] where
P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2100
_refine_ls_wR_factor_obs         0.1817
_reflns_number_observed          5463
_reflns_number_total             6275
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            se1053.cif
_cod_data_source_block           dime
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '512-513 K' was changed to '512.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '512-513 K' was changed to '512.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4469.0(10)
_cod_database_code               2010341