#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/04/2010404.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_2010404 loop_ _publ_author_name 'Faulmann, C.' 'Cassoux, P.' 'Kotov, A.I.' 'Yagubskii, E.B.' _publ_section_title ;4a,6,7,8a-Tetrahydro[1,3]dithiolo[4',5':5,6][1,4]dithiino[2,3-b][1,4]dioxine-2-thione. A Precursor for the Preparation of New Donor Molecules and Derived Conducting Cation Radical Salts ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 149 _journal_page_last 151 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C7 H6 O2 S5' _chemical_formula_sum 'C7 H6 O2 S5' _chemical_formula_weight 282.4 _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90. _cell_angle_beta 92.040(10) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 9.631(2) _cell_length_b 5.4910(10) _cell_length_c 9.8950(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 19.5 _cell_measurement_theta_min 4.5 _cell_volume 522.95(15) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.0683 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 1121 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 0.2 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.03 _exptl_absorpt_correction_T_max 0.99 _exptl_absorpt_correction_T_min 0.71 _exptl_absorpt_correction_type 'empirical (North, Phillips & Mathews, 1968)' _exptl_crystal_colour orange-yellow _exptl_crystal_density_diffrn 1.79 _exptl_crystal_description needle _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.60 _refine_diff_density_min -0.37 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.89 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 91 _refine_ls_number_reflns 821 _refine_ls_R_factor_obs 3.9 _refine_ls_shift/esd_max 0.1 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1/\s^2^(F)' _refine_ls_wR_factor_obs 4.5 _reflns_number_observed 821 _reflns_number_total 1033 _reflns_observed_criterion I>=3\s(I) _[local]_cod_data_source_file pa1109.cif _[local]_cod_data_source_block pa1109_structure_1_of_1 _[local]_cod_cif_authors_sg_H-M 'P 21' _[local]_cod_cif_authors_sg_Hall 'P 2y1' _cod_original_cell_volume 522.9(2) _cod_database_code 2010404 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z S1 1.1150(2) .6286(6) .2646(2) C1 .9967(9) .419(2) .2414(8) S2 .9116(2) .360 .0886(2) S3 .9417(2) .2310(5) .3703(2) C2 .8109(8) .119(2) .1425(7) C3 .8228(8) .062(2) .2718(8) S4 .6945(2) -.0189(5) .0254(2) S5 .7367(2) -.1712(5) .3573(3) C4 .5521(8) -.057(2) .1348(7) C5 .5810(8) -.240(2) .2486(8) O1 .4668(6) -.2650(10) .3305(5) O2 .5075(5) .1660(10) .1857(5) C6 .3856(8) .134(2) .2627(8) C7 .4163(9) -.038(2) .3775(9) H16 .313 .069 .206 H26 .358 .287 .298 H17 .484 .033 .437 H27 .334 -.065 .425 H14 .479 -.125 .080 H15 .599 -.388 .203 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 S1 C1 . . 1.630(9) yes C1 S2 . . 1.725(8) yes C1 S3 . . 1.737(9) yes S2 C2 . . 1.735(9) yes S3 C3 . . 1.744(9) yes C2 C3 . . 1.320(10) yes C2 S4 . . 1.756(8) yes C3 S5 . . 1.759(9) yes S4 C4 . . 1.790(8) yes S5 C5 . . 1.853(8) yes C4 C5 . . 1.530(10) yes C4 O2 . . 1.400(10) yes C5 O1 . . 1.397(9) yes O1 C7 . . 1.420(10) yes O2 C6 . . 1.430(10) yes C6 C7 . . 1.500(10) yes C4 H14 . . 0.950(8) no C5 H15 . . 0.950(9) no C6 H16 . . 0.950(9) no C6 H26 . . 0.950(10) no C7 H17 . . 0.950(9) no C7 H27 . . 0.950(9) no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag S1 C1 S2 124.3(5) yes S1 C1 S3 123.1(5) yes S2 C1 S3 112.6(5) yes C1 S2 C2 97.3(4) yes C1 S3 C3 96.7(4) yes S2 C2 C3 116.7(7) yes S2 C2 S4 118.5(5) yes C3 C2 S4 124.7(7) yes S3 C3 C2 116.6(7) yes S3 C3 S5 115.5(5) yes C2 C3 S5 127.9(7) yes C2 S4 C4 97.9(4) yes C3 S5 C5 104.8(4) yes S4 C4 C5 113.6(6) yes S4 C4 O2 111.4(6) yes C5 C4 O2 111.2(6) yes S5 C5 C4 114.7(6) yes S5 C5 O1 108.7(5) yes C4 C5 O1 111.6(7) yes C5 O1 C7 112.7(7) yes C4 O2 C6 110.4(7) yes O1 C7 C6 111.4(7) yes O2 C6 C7 109.8(7) yes H16 C6 H26 109.5(9) no H17 C7 H27 109.5(9) no