#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/85/2008561.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_2008561 loop_ _publ_author_name 'Jian Fangfang' 'Zhu Dunru' 'Fun Hoong-Kun' 'Kandasamy Chinnakali' 'Ibrahim Abdul Razak' 'You Xiaozeng' _publ_section_title ; Ethylene bis(dimethyldithiocarbamate) and butane-1,4-diyl bis(dimethyldithiocarbamate) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 940 _journal_page_last 942 _journal_paper_doi 10.1107/S0108270198016370 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C10 H20 N2 S4' _chemical_formula_weight 296.52 _chemical_name_systematic ; Butylene bis(dimethyldithiocarbamate) ; _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' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 97.5360(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 7.48750(10) _cell_length_b 7.4424(2) _cell_length_c 13.7568(3) _cell_measurement_reflns_used 3850 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 33.19 _cell_measurement_theta_min 2.95 _cell_volume 759.98(3) _computing_cell_refinement 'SAINT (Siemens, 1996)' _computing_data_collection 'SMART (Siemens, 1996)' _computing_data_reduction SAINT _computing_molecular_graphics SHELXTL _computing_publication_material ' SHELXTL and PLATON (Spek, 1990)' _computing_structure_refinement SHELXTL _computing_structure_solution 'SHELXTL (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 8.33 _diffrn_measurement_device ; Siemens SMART CCD area detector diffractometer ; _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0158 _diffrn_reflns_av_sigmaI/netI 0.0197 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3823 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.95 _exptl_absorpt_coefficient_mu 0.604 _exptl_absorpt_correction_T_max 0.920 _exptl_absorpt_correction_T_min 0.713 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.296 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 316 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.14 _refine_diff_density_max 0.218 _refine_diff_density_min -0.146 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.103 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 75 _refine_ls_number_reflns 1329 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.103 _refine_ls_R_factor_all 0.0309 _refine_ls_R_factor_gt 0.0268 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1038P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.0754 _reflns_number_gt 1179 _reflns_number_total 1329 _reflns_threshold_expression I>2\s(I) _cod_data_source_file fg1520.cif _cod_data_source_block II _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2008561 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_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 .71341(6) .36232(5) .41993(4) .05212(17) Uani d . 1 . . S S2 1.02722(6) .18790(7) .33841(4) .05993(18) Uani d . 1 . . S N1 .96496(19) .5391(2) .34654(10) .0503(4) Uani d . 1 . . N C1 1.1308(3) .5720(3) .30258(16) .0717(6) Uani d . 1 . . C H1A 1.1301 .4994 .2448 .108 Uiso calc R 1 . . H H1B 1.2335 .5415 .3490 .108 Uiso calc R 1 . . H H1C 1.1369 .6966 .2853 .108 Uiso calc R 1 . . H C2 .8657(3) .6980(2) .37231(14) .0623(5) Uani d . 1 . . C H2A .7427 .6897 .3424 .094 Uiso calc R 1 . . H H2B .9197 .8040 .3491 .094 Uiso calc R 1 . . H H2C .8695 .7044 .4422 .094 Uiso calc R 1 . . H C3 .9150(2) .3726(2) .36473(11) .0420(4) Uani d . 1 . . C C4 .6849(2) .1241(2) .44011(14) .0509(4) Uani d . 1 . . C H4A .6690 .0608 .3779 .061 Uiso calc R 1 . . H H4B .7906 .0760 .4800 .061 Uiso calc R 1 . . H C5 .5187(2) .0990(2) .49248(14) .0512(4) Uani d . 1 . . C H5A .5376 .1590 .5556 .061 Uiso calc R 1 . . H H5B .4151 .1536 .4539 .061 Uiso calc R 1 . . 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 .0458(3) .0431(3) .0736(3) -.00007(17) .0308(2) .00631(19) S2 .0501(3) .0531(3) .0824(3) .00358(18) .0303(2) -.0042(2) N1 .0501(8) .0479(8) .0564(8) -.0121(6) .0203(6) .0013(6) C1 .0650(12) .0804(14) .0753(13) -.0287(11) .0305(10) .0070(11) C2 .0744(13) .0408(9) .0737(12) -.0057(9) .0168(10) .0032(9) C3 .0380(8) .0461(9) .0440(8) -.0054(7) .0133(6) .0000(6) C4 .0419(9) .0462(9) .0676(11) -.0044(7) .0187(8) .0091(8) C5 .0419(9) .0507(10) .0641(10) -.0059(7) .0189(7) .0081(8) 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' N N 0.0061 0.0033 '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 C3 S1 C4 . 103.36(8) C3 N1 C2 . 122.91(14) C3 N1 C1 . 120.46(16) C2 N1 C1 . 116.58(15) N1 C3 S2 . 124.27(13) N1 C3 S1 . 113.36(12) S2 C3 S1 . 122.37(9) C5 C4 S1 . 108.13(12) C5 C5 C4 3_656 111.00(18) 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 C3 . 1.778(2) yes S1 C4 . 1.812(2) yes S2 C3 . 1.675(2) yes N1 C3 . 1.328(2) yes N1 C2 . 1.465(2) yes N1 C1 . 1.471(2) yes C4 C5 . 1.529(2) yes C5 C5 3_656 1.519(3) yes 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 N1 C3 S2 . -178.72(13) C1 N1 C3 S2 . -1.5(2) C2 N1 C3 S1 . 1.7(2) C1 N1 C3 S1 . 178.89(14) C4 S1 C3 N1 . -177.79(12) C4 S1 C3 S2 . 2.59(13) C3 S1 C4 C5 . 177.27(12) S1 C4 C5 C5 3_656 177.31(17) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 82466