1,8-Dioxa-4,11-dithiacyclotetradecane-2,9-dione
Koskimies, Jorma; Näsäkkälä, Matti; Mutikainen, Ilpo; Acta Crystallographica Section E 57 (2001) o261–o263; doi:10.1107/S1600536801003038

data_2200158
_publ_section_title
;
 1,8-Dioxa-4,11-dithiacyclotetradecane-2,9-dione
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o261
_journal_page_last               o263
_journal_paper_doi               10.1107/S1600536801003038
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C10 H16 O4 S2'
_chemical_formula_moiety         'C10 H16 O4 S2'
_chemical_formula_sum            'C10 H16 O4 S2'
_chemical_formula_weight         264.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.88(4)
_cell_angle_beta                 74.04(3)
_cell_angle_gamma                85.41(4)
_cell_formula_units_Z            1
_cell_length_a                   5.3920(18)
_cell_length_b                   6.858(3)
_cell_length_c                   8.960(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      7.5
_cell_measurement_theta_min      3.5
_cell_volume                     302.8(3)
_computing_cell_refinement
'TEXSAN (Molecular Structure Corporation, 1993b)'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full .985
_diffrn_measured_fraction_theta_max .985
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_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     .71073
_diffrn_reflns_av_R_equivalents  .0763
_diffrn_reflns_av_sigmaI/netI    .0705
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2360
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        -.1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .436
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .885
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             140
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .37
_exptl_crystal_size_min          .20
_refine_diff_density_max         .423
_refine_diff_density_min         -.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .0501
_refine_ls_R_factor_gt           .0484
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0741P)^2^+0.1359P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1294
_reflns_number_gt                1017
_reflns_number_total             1082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6004.cif
_cod_data_source_block           I
_cod_database_code               2200158
_cod_database_fobs_code          2200158