#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006354.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_2006354 loop_ _publ_author_name 'Bartkowska, Beata' 'Kr\"uger, Carl' _publ_section_title ; Diallyl Sulfide and Diallyl Disulfide ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1064 _journal_page_last 1066 _journal_paper_doi 10.1107/S0108270197004368 _journal_volume 53 _journal_year 1997 _chemical_formula_structural 'C6 H10 S2' _chemical_formula_sum 'C6 H10 S2' _chemical_formula_weight 146.26 _chemical_melting_point 220 _chemical_name_common Diallyldisulfide _chemical_name_systematic ; di-2-propenyldisulfide ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 96.152(13) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.3456(12) _cell_length_b 13.940(3) _cell_length_c 10.8447(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 168 _cell_measurement_theta_max 24.82 _cell_measurement_theta_min 12.99 _cell_volume 803.5(3) _computing_cell_refinement 'CAD-4 Software' _computing_data_collection 'CAD-4 Software (Enraf-Nonius, 1989)' _computing_data_reduction 'DATAP (Coppens, Leiserowitz & Rabinovich, 1965)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 298 _diffrn_measurement_device 'Enraf-Nonius CAD-4' _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 0.71069 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0594 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1812 _diffrn_reflns_theta_max 27.39 _diffrn_reflns_theta_min 2.39 _diffrn_standards_decay_% 10 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.567 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.209 _exptl_crystal_density_meas ? _exptl_crystal_description cylinder _exptl_crystal_F_000 312 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.766 _refine_diff_density_min -0.733 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.059 _refine_ls_goodness_of_fit_obs 1.101 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 113 _refine_ls_number_reflns 1812 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.059 _refine_ls_restrained_S_obs 1.101 _refine_ls_R_factor_all 0.0537 _refine_ls_R_factor_obs .0498 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.1049P)^2^+0.1396P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1376 _refine_ls_wR_factor_obs .1355 _reflns_number_observed 1634 _reflns_number_total 1812 _reflns_observed_criterion >2sigma(I) _cod_data_source_file av1003.cif _cod_data_source_block 2314 _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'none' 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 The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.1049P)^2^+0.1396P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1049P)^2^+0.1396P] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2006354 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 C11 .0337(10) .0361(9) .0433(10) -.0018(8) .0047(8) .0040(8) C12 .0504(12) .0379(10) .0427(10) -.0050(9) -.0002(9) -.0005(8) C13 .081(2) .0426(12) .061(2) -.0010(13) .0219(15) -.0073(12) C21 .0274(10) .0470(11) .0403(10) -.0023(8) .0111(8) .0038(8) C22 .0465(12) .0352(10) .0425(10) -.0063(8) .0070(8) .0014(8) C23 .0437(12) .0523(13) .0497(12) .0049(10) .0045(9) .0052(10) S1 .0250(3) .0388(3) .0380(3) .0014(2) .0079(2) -.0006(2) S2 .0220(3) .0479(3) .0394(3) -.0007(2) -.0006(2) .0028(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_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C11 .5820(4) .83649(14) .9424(2) .0377(4) Uani d . 1 . C C12 .5490(5) .8573(2) 1.0738(2) .0440(5) Uani d . 1 . C C13 .3679(7) .9086(2) 1.1091(3) .0602(7) Uani d . 1 . C C21 .1651(4) .6497(2) 1.0875(2) .0377(4) Uani d . 1 . C C22 .3244(4) .56510(14) 1.1197(2) .0412(5) Uani d . 1 . C C23 .5286(5) .5670(2) 1.1986(2) .0486(5) Uani d . 1 . C H11A .750(6) .849(2) .929(3) .053(7) Uiso d . 1 . H H11B .473(6) .875(2) .886(3) .054(7) Uiso d . 1 . H H12 .670(6) .826(2) 1.138(3) .069(9) Uiso d . 1 . H H13A .259(5) .9314(18) 1.054(3) .040(7) Uiso d . 1 . H H13B .357(6) .922(2) 1.196(3) .065(8) Uiso d . 1 . H H21A -.010(6) .638(2) 1.091(3) .064(9) Uiso d . 1 . H H21B .211(6) .7038(18) 1.142(3) .049(7) Uiso d . 1 . H H22 .274(7) .510(3) 1.075(3) .077(10) Uiso d . 1 . H H23A .635(5) .513(2) 1.218(3) .057(7) Uiso d . 1 . H H23B .579(6) .624(3) 1.241(3) .065(8) Uiso d . 1 . H S1 .53204(8) .71000(3) .90186(4) .0336(2) Uani d . 1 . S S2 .16519(8) .68598(4) .92458(4) .0367(2) Uani d . 1 . S 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' 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 _geom_angle_publ_flag C12 C11 S1 112.97(14) y C13 C12 C11 124.2(2) y C22 C21 S2 112.84(14) y C23 C22 C21 123.8(2) y C11 S1 S2 104.33(7) y C21 S2 S1 105.17(7) y 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 C11 C12 . 1.483(3) y C11 S1 . 1.830(2) y C12 C13 . 1.295(4) y C21 C22 . 1.475(3) y C21 S2 . 1.837(2) y C22 C23 . 1.313(3) y S1 S2 . 2.0303(8) y loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 15730 2 PubChem 16590