#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006353.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_2006353 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 S' _chemical_formula_sum 'C6 H10 S' _chemical_formula_weight 114.20 _chemical_melting_point 187 _chemical_name_common Diallysulfide _chemical_name_systematic ; di-2-propenylsulfide ; _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' _cell_angle_alpha 90 _cell_angle_beta 103.75(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.1118(13) _cell_length_b 10.3425(11) _cell_length_c 6.219(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 143 _cell_measurement_theta_max 26.69 _cell_measurement_theta_min 10.42 _cell_volume 694.2(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 0.0330 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 789 _diffrn_reflns_theta_max 27.35 _diffrn_reflns_theta_min 2.73 _diffrn_standards_decay_% 10 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.350 _exptl_absorpt_correction_type none _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.093 _exptl_crystal_density_meas ? _exptl_crystal_description cylinder _exptl_crystal_F_000 248 _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 0.242 _refine_diff_density_min -0.661 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.221 _refine_ls_goodness_of_fit_obs 1.248 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 53 _refine_ls_number_reflns 789 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.221 _refine_ls_restrained_S_obs 1.248 _refine_ls_R_factor_all 0.0409 _refine_ls_R_factor_obs .0395 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.056P)^2^+0.1509P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1002 _refine_ls_wR_factor_obs .0998 _reflns_number_observed 751 _reflns_number_total 789 _reflns_observed_criterion >2sigma(I) _cod_data_source_file av1003.cif _cod_data_source_block 2277 _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^)+(0.056P)^2^+0.1509P] 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^)+(0.056P)^2^+0.1509P] 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 'C 2/c' _cod_database_code 2006353 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 C1 .0279(6) .0368(6) .0324(6) .0028(5) .0101(4) .0038(5) C2 .0258(6) .0436(7) .0347(6) .0050(5) .0115(5) -.0001(5) C3 .0478(9) .0464(8) .0497(8) .0165(7) .0194(7) .0058(6) S1 .0314(3) .0266(3) .0562(4) .000 .0191(2) .000 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 C1 .06100(12) .28454(12) .0779(2) .0319(3) Uani d . 1 . C C2 .17179(11) .21366(13) .2058(2) .0340(3) Uani d . 1 . C C3 .1777(2) .0882(2) .2376(3) .0466(4) Uani d . 1 . C H1A -.0088(18) .2247(16) .004(3) .042(4) Uiso d . 1 . H H1B .0813(15) .3368(16) -.037(3) .040(4) Uiso d . 1 . H H2 .245(2) .2668(16) .274(3) .052(5) Uiso d . 1 . H H3A .1046(18) .0344(19) .173(3) .057(5) Uiso d . 1 . H H3B .253(2) .046(2) .320(3) .064(6) Uiso d . 1 . H S1 0 .39658(4) .2500 .0366(2) Uani d S 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_site_symmetry_1 _geom_angle _geom_angle_publ_flag C2 C1 S1 . 112.13(9) y C3 C2 C1 . 124.93(13) y C1 S1 C1 2 100.61(8) n 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 C1 C2 . 1.490(2) y C1 S1 . 1.8144(13) y C2 C3 . 1.312(2) y S1 C1 2 1.8143(13) n loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 11617