#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005126.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_2005126 loop_ _publ_author_name 'Blake, A. J.' 'Parsons, S.' 'Richtzenhain, H.' 'Schr\"oder, M.' _publ_section_title ; 2,5-Dithiahexane-1,6-diyl-4,4'-bis(1,3-dioxolan-2-one) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1699 _journal_page_last 1701 _journal_paper_doi 10.1107/S0108270196001515 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety 'C10 H14 O6 S2' _chemical_formula_sum 'C10 H14 O6 S2' _chemical_formula_weight 294.33 _chemical_name_systematic ; 1,6-bis(1,3-dioxolan-2-one)-2,5-dithiahexane ; _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 _cell_angle_alpha 90. _cell_angle_beta 110.02(3) _cell_angle_gamma 90. _cell_formula_units_Z 2 _cell_length_a 11.614(14) _cell_length_b 5.288(5) _cell_length_c 10.602(15) _cell_measurement_reflns_used 31 _cell_measurement_temperature 150.0(2) _cell_measurement_theta_max 13.5 _cell_measurement_theta_min 12.0 _cell_volume 611.8(13) _computing_cell_refinement STADI4 _computing_data_collection 'STADI4 (Stoe & Cie, 1995a)' _computing_data_reduction 'X-DATRED (Stoe & Cie, 1995b)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 1992)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 150.0(2) _diffrn_measurement_device 'Stoe Stadi-4 four-circle' _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 0.71073 _diffrn_reflns_av_R_equivalents 0.0493 _diffrn_reflns_av_sigmaI/netI 0.0508 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1615 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 3.73 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.452 _exptl_absorpt_correction_T_max 0.639 _exptl_absorpt_correction_T_min 0.574 _exptl_absorpt_correction_type '\y scans (North, Phillips & Mathews, 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.598 _exptl_crystal_density_meas ? _exptl_crystal_description column _exptl_crystal_F_000 308 _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.75 _refine_diff_density_min -0.63 _refine_ls_extinction_coef 0.017(11) _refine_ls_extinction_method SHELXL93 _refine_ls_goodness_of_fit_all 1.162 _refine_ls_goodness_of_fit_obs 1.217 _refine_ls_hydrogen_treatment ; H atoms were allowed to ride on their respective C atoms, with U~iso~(H) = 1.2U~eq~(C) ; _refine_ls_matrix_type full _refine_ls_number_parameters 83 _refine_ls_number_reflns 1078 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.207 _refine_ls_restrained_S_obs 1.217 _refine_ls_R_factor_all 0.0903 _refine_ls_R_factor_obs 0.0732 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme ; calc w = 1/[\s^2^(F~o~^2^) + (0.11P)^2^ + 0.44P] where P = (F~o~^2^ + 2F~c~^2^)/3 ; _refine_ls_wR_factor_all 0.1948 _refine_ls_wR_factor_obs 0.1749 _reflns_number_observed 868 _reflns_number_total 1081 _reflns_observed_criterion >2sigma(I) _cod_data_source_file ha1158.cif _cod_data_source_block s14co2 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2005126 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_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 O1' 0.032(2) 0.012(2) 0.027(2) 0.0035(13) 0.0093(13) 0.0016(13) C2' 0.032(2) 0.016(2) 0.036(3) 0.007(2) 0.018(2) 0.005(2) O2' 0.047(2) 0.030(2) 0.036(2) 0.017(2) 0.018(2) 0.003(2) O3' 0.043(2) 0.019(2) 0.026(2) 0.0168(15) 0.0158(14) 0.0081(13) C4' 0.030(2) 0.010(2) 0.028(2) 0.001(2) 0.008(2) 0.000(2) C5' 0.028(2) 0.010(2) 0.027(2) 0.002(2) 0.009(2) 0.000(2) C1 0.031(2) 0.016(2) 0.026(2) 0.003(2) 0.010(2) 0.002(2) S2 0.0280(7) 0.0104(7) 0.0305(7) 0.0034(5) 0.0055(5) -0.0048(5) C3 0.032(2) 0.016(2) 0.018(2) 0.004(2) 0.007(2) 0.003(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_type_symbol O1' 1 0.9150(3) -0.5334(6) 0.2877(3) 0.0240(8) Uani d . O C2' 1 0.8593(4) -0.4815(9) 0.1590(5) 0.0265(11) Uani d . C O2' 1 0.8715(3) -0.6010(7) 0.0681(3) 0.0367(10) Uani d . O O3' 1 0.7898(3) -0.2715(6) 0.1410(3) 0.0285(9) Uani d . O C4' 1 0.8047(4) -0.1571(9) 0.2709(4) 0.0230(10) Uani d . C H4' 1 0.8573(4) -0.0074(9) 0.2848(4) 0.028 Uiso calc R H C5' 1 0.8696(4) -0.3657(8) 0.3691(4) 0.0217(10) Uani d . C H5'A 1 0.9365(4) -0.2976(8) 0.4440(4) 0.026 Uiso calc R H H5'B 1 0.8130(4) -0.4532(8) 0.4033(4) 0.026 Uiso calc R H C1 1 0.6823(4) -0.0860(9) 0.2786(4) 0.0244(10) Uani d . C H1A 1 0.6915(4) -0.0622(9) 0.3723(4) 0.029 Uiso calc R H H1B 1 0.6266(4) -0.2266(9) 0.2451(4) 0.029 Uiso calc R H S2 1 0.61256(10) 0.1960(2) 0.18693(11) 0.0242(5) Uani d . S C3 1 0.5542(4) 0.0897(9) 0.0143(4) 0.0229(10) Uani d . C H3A 1 0.5294(4) 0.2358(9) -0.0441(4) 0.027 Uiso calc R H H3B 1 0.6194(4) 0.0051(9) -0.0068(4) 0.027 Uiso calc R H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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_3 _geom_angle _geom_angle_publ_flag C2' O1' C5' . 109.7(3) y O1' C2' O2' . 124.6(4) no O2' C2' O3' . 123.3(4) no O1' C2' O3' . 112.0(4) no C2' O3' C4' . 109.6(3) y O3' C4' C5' . 102.4(3) y O3' C4' C1 . 110.3(4) no C1 C4' C5' . 113.6(4) no O1' C5' C4' . 103.3(3) y C4' C1 S2 . 115.8(3) no C1 S2 C3 . 103.3(2) no S2 C3 C3 3_655 113.2(4) no 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 O1' C2' . 1.323(5) no O1' C5' . 1.456(5) no C2' O2' . 1.200(6) no C2' O3' . 1.348(6) no O3' C4' . 1.460(6) no C4' C5' . 1.527(6) no C4' C1 . 1.499(6) y C1 S2 . 1.813(5) y S2 C3 . 1.810(5) y C3 C3 3_655 1.521(9) y 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 _geom_torsion_publ_flag C2' O1' C5' C4' . -15.4(5) no O1' C2' O3' C4' . 3.9(5) no O2' C2' O3' C4' . -174.0(4) no O2' C2' O1' C5' . -174.3(5) no O3' C2' O1' C5' . 7.8(5) no C2' O3' C4' C5' . -13.0(5) no C2' O3' C4' C1 . -134.2(4) no O3' C4' C1 S2 . -76.1(4) no C5' C4' C1 S2 . 169.6(3) no O3' C4' C5' O1' . 16.5(4) no C1 C4' C5' O1' . 135.4(4) no C4' C1 S2 C3 . 76.8(4) yes C1 S2 C3 C3 3_655 69.8(5) y loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139055033