6-Oxa-3,9-dithiabicyclo[9.4.0]pentadeca-1(11),12,14-triene
Kivekäs, Raikko; Sillanpää, Reijo; Escriche, Lluis; Almajano, M. Pilar; Teixidor, Francesc; Casabó, Jaume; Acta Crystallographica Section C 50 (1994) 2047–2049; doi:10.1107/S0108270194008395

data_2010235
_publ_section_title
;
 6-Oxa-3,9-dithiabicyclo[9.4.0]pentadeca-1(11),12,14-triene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2047
_journal_page_last               2049
_journal_paper_doi               10.1107/S0108270194008395
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H16 O S2'
_chemical_formula_weight         240.38
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Xtal3.0 (Hall & Stewart, 1990)'
_cell_angle_alpha                90.
_cell_angle_beta                 101.396(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.0690(10)
_cell_length_b                   11.2080(10)
_cell_length_c                   9.9150(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      18.2
_cell_volume                     1205.8(2)
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1185
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%
'decline of -1.20%, linear correction applied'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   'empirical, \y-scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.3
_refine_ls_goodness_of_fit_obs   2.23
_refine_ls_number_parameters     89
_refine_ls_number_reflns         895
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          895
_reflns_number_total             1121
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ab1168.cif
_cod_data_source_block           ab1168a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H16 O1 S2'
_cod_database_code               2010235