#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010235.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2010235 loop_ _publ_author_name 'Kivek\"as, Raikko' 'Sillanp\"a\"a, Reijo' 'Escriche, Lluis' 'Almajano, M. Pilar' 'Teixidor, Francesc' 'Casab\'o, Jaume' _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_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_scheme 1/\s^2^(F) _refine_ls_wR_factor_obs 0.055 _reflns_number_observed 895 _reflns_number_total 1121 _reflns_observed_criterion I>2\s(I) _[local]_cod_data_source_file ab1168.cif _[local]_cod_data_source_block ab1168a _[local]_cod_cif_authors_sg_H-M 'C 2/c' _[local]_cod_chemical_formula_sum_orig 'C12 H16 O1 S2' _cod_database_code 2010235 loop_ _symmetry_equiv_pos_as_xyz x,y,z x,-y,1/2+z -x,-y,-z -x,y,1/2-z 1/2+x,1/2+y,z 1/2+x,1/2-y,1/2+z 1/2-x,1/2-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S(1) .29308(6) .52931(6) .68847(8) .0487(3) O(1) .4890(5) .3466(3) .7885(4) .051(2) C(1) .4610(2) .7084(2) .6846(3) .0423(9) C(2) .4254(3) .8178(3) .6224(4) .0640(10) C(3) .4636(3) .9239(3) .6856(5) .087(2) C(4) .4161(3) .5942(3) .6139(3) .0450(10) C(5) .2946(3) .3770(3) .6275(4) .0710(10) C(6) .3968(3) .3017(3) .6893(4) .0710(10) H(2) .377(3) .814(3) .538(4) .080(10) H(3) .439(4) .990(4) .631(5) .11(2) H(4A) .380(3) .621(3) .528(3) .060(9) H(4B) .478(3) .535(2) .628(3) .049(8) H(5A) .2937 .3803 .5316 .071 H(5B) .2213 .3397 .6425 .071 H(6A) .3628 .2357 .7290 .071 H(6B) .4342 .2745 .6165 .071 H(6C) .3816 .2764 .7758 .071 H(6D) .3961 .2345 .6307 .071 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S(1) C(4) . . 1.825(3) yes S(1) C(5) . . 1.812(4) yes O(1) C(6) . . 1.366(5) yes O(1) C(6) . 4_656 1.337(6) yes C(1) C(1) . 4_656 1.409(4) yes C(1) C(2) . . 1.393(4) yes C(1) C(4) . . 1.497(4) yes C(2) C(3) . . 1.371(5) yes C(3) C(3) . 4_656 1.368(7) yes C(5) C(6) . . 1.447(5) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C(4) S(1) C(5) . 100.6(2) yes C(6) O(1) C(6) 4_656 121.8(4) yes C(2) C(1) C(4) . 120.4(3) yes C(2) C(1) C(1) 4_656 118.4(3) yes C(4) C(1) C(1) 4_656 121.2(2) yes C(1) C(2) C(3) . 121.7(3) yes C(2) C(3) C(3) 4_656 119.9(3) yes S(1) C(4) C(1) . 110.9(2) yes S(1) C(5) C(6) . 117.8(2) yes O(1) C(6) C(5) . 120.0(3) yes C(5) C(6) O(1) 4_656 119.0(3) yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C(5) S(1) C(4) C(1) . . -161.8(2) yes C(4) S(1) C(5) C(6) . . 72.2(3) yes C(6) O(1) C(6) C(5) 4_656 . -153.7(4) yes C(4) C(1) C(2) C(3) . . 179.0(4) yes C(1) C(1) C(2) C(3) 4_656 . -0.5(5) yes C(2) C(1) C(4) S(1) . . -103.0(3) yes C(1) C(1) C(4) S(1) 4_656 . 76.5(3) yes C(1) C(2) C(3) C(3) . 4_656 -1.4(7) yes S(1) C(5) C(6) O(1) . . -1.0(6) yes S(1) C(5) C(6) O(1) . 4_656 -43.1(5) yes C(5) C(6) O(1) C(6) . 4_656 -153.7(4) yes _journal_paper_doi 10.1107/S0108270194008395