#------------------------------------------------------------------------------ #$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/01/2200194.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_2200194 loop_ _publ_author_name 'Fleischer, Holger' 'Schollmeyer, Dieter' _publ_section_title ; Ethanedithiol diacetate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o330 _journal_page_last o331 _journal_paper_doi 10.1107/S1600536801004408 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C6 H10 O2 S2' _chemical_formula_moiety 'C6 H10 O2 S2' _chemical_formula_sum 'C6 H10 O2 S2' _chemical_formula_weight 178.26 _chemical_name_systematic ; Ethanedithiol Diacetate ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 100.449(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 5.1677(6) _cell_length_b 7.1944(9) _cell_length_c 11.6869(15) _cell_measurement_reflns_used 2083 _cell_measurement_temperature 183(2) _cell_measurement_theta_max 28.3 _cell_measurement_theta_min 3.3 _cell_volume 427.30(9) _computing_cell_refinement 'SAINT (Bruker, 1998)' _computing_data_collection 'SMART (Bruker, 1998)' _computing_data_reduction SAINT _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare, 1994)' _diffrn_ambient_temperature 183(2) _diffrn_measured_fraction_theta_full .985 _diffrn_measured_fraction_theta_max .985 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Smart CCD' _diffrn_measurement_method '\q and \f' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71069 _diffrn_reflns_av_R_equivalents .1008 _diffrn_reflns_av_sigmaI/netI .0700 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 2629 _diffrn_reflns_theta_full 28.26 _diffrn_reflns_theta_max 28.26 _diffrn_reflns_theta_min 3.34 _exptl_absorpt_coefficient_mu .564 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.385 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 188 _exptl_crystal_size_max 1.26 _exptl_crystal_size_mid .37 _exptl_crystal_size_min .30 _refine_diff_density_max .451 _refine_diff_density_min -.253 _refine_ls_extinction_coef .19(2) _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 50 _refine_ls_number_reflns 1042 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all .0414 _refine_ls_R_factor_gt .0399 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.0812P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs .1157 _refine_ls_wR_factor_ref .1180 _reflns_number_gt 968 _reflns_number_total 1042 _reflns_threshold_expression I>2\s(I) _cod_data_source_file na6061.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2200194 _cod_database_fobs_code 2200194 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol S1 .27383(8) .23911(5) .49337(3) .0326(2) Uani d . 1 . . S O1 .4897(3) .22872(17) .30668(12) .0403(4) Uani d . 1 . . O C1 .5368(3) .4064(2) .52802(11) .0287(4) Uani d . 1 . . C H1A .6863 .3604 .4991 .034(3) Uiso d R 1 . . H H1B .5743 .4122 .6113 .034(3) Uiso d R 1 . . H C2 .3155(3) .1687(2) .35255(11) .0274(3) Uani d . 1 . . C C3 .1178(3) .0283(2) .29814(13) .0362(4) Uani d . 1 . . C H3A -.0034 .0008 .3514 .060(8) Uiso d PR .45 . . H H3B .2085 -.0859 .2823 .060(8) Uiso d PR .45 . . H H3C .0187 .0779 .2251 .060(8) Uiso d PR .45 . . H H3D .1527 -.0056 .2211 .061(7) Uiso d PR .55 . . H H3E -.0593 .0811 .2902 .061(7) Uiso d PR .55 . . H H3F .1305 -.0827 .3475 .061(7) Uiso d PR .55 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 S1 .0404(3) .0322(3) .0286(3) -.00492(14) .01547(18) -.00315(12) O1 .0504(8) .0418(7) .0338(7) -.0111(5) .0212(5) -.0088(4) C1 .0341(7) .0296(8) .0221(6) .0020(6) .0046(5) -.0001(5) C2 .0344(7) .0238(7) .0250(6) .0035(6) .0080(5) -.0004(5) C3 .0405(8) .0284(8) .0394(8) -.0021(6) .0065(6) -.0061(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle C2 S1 C1 . 100.69(7) C1 C1 S1 3_666 112.06(12) O1 C2 C3 . 124.04(13) O1 C2 S1 . 122.40(12) C3 C2 S1 . 113.56(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C2 . 1.7720(13) ? S1 C1 . 1.8056(15) ? O1 C2 . 1.2080(18) ? C1 C1 3_666 1.516(3) ? C2 C3 . 1.494(2) ? 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_4 _geom_torsion C2 S1 C1 C1 3_666 80.29(14) C1 S1 C2 O1 . 1.53(15) C1 S1 C2 C3 . -179.10(11)