#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011383.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_2011383 loop_ _publ_author_name 'Shanmuga Sundara Raj, S.' 'Surya Prakash Rao, H.' 'Sakthikumar, L.' 'Fun, Hoong-Kun' _publ_section_title ; 2-(Nitromethylene)-1,3-dithietane ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1113 _journal_page_last 1114 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C3 H3 N O2 S2' _chemical_formula_weight 149.18 _chemical_name_systematic ; 2-(Nitromethylene)-1,3-dithietane ; _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 103.221(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 3.91980(10) _cell_length_b 18.3222(5) _cell_length_c 7.9352(2) _cell_measurement_reflns_used 2751 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 28.29 _cell_measurement_theta_min 2.22 _cell_volume 554.80(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, PARST (Nardelli, 1995) 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_measured_fraction_theta_full .988 _diffrn_measured_fraction_theta_max .988 _diffrn_measurement_device_type 'Siemens SMART CCD area-detector' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .048 _diffrn_reflns_av_sigmaI/netI .0515 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3834 _diffrn_reflns_theta_full 28.25 _diffrn_reflns_theta_max 28.25 _diffrn_reflns_theta_min 2.22 _exptl_absorpt_coefficient_mu .854 _exptl_absorpt_correction_T_max .904 _exptl_absorpt_correction_T_min .772 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour 'light green' _exptl_crystal_density_diffrn 1.786 _exptl_crystal_density_method 'not measured' _exptl_crystal_description slab _exptl_crystal_F_000 304 _exptl_crystal_size_max .32 _exptl_crystal_size_mid .20 _exptl_crystal_size_min .12 _refine_diff_density_max .374 _refine_diff_density_min -.547 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref .989 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 1359 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all .989 _refine_ls_R_factor_all .0476 _refine_ls_R_factor_gt .0384 _refine_ls_shift/su_max .000 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0994 _reflns_number_gt 1108 _reflns_number_total 1359 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1398.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2011383 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z 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_type_symbol S1 .20001(15) .08072(3) .44923(6) .03222(18) Uani d . 1 S S2 -.03068(15) .19503(3) .59751(7) .03488(19) Uani d . 1 S O1 .0405(5) .17114(10) .9379(2) .0523(5) Uani d . 1 O O2 .2745(7) .07835(11) 1.0940(2) .0703(7) Uani d . 1 O N1 .1821(5) .11000(12) .9522(2) .0406(5) Uani d . 1 N C1 .0150(7) .16982(12) .3818(3) .0368(5) Uani d . 1 C H1A -.2078 .1670 .2982 .044 Uiso calc R 1 H H1B .1756 .2013 .3391 .044 Uiso calc R 1 H C2 .1546(5) .11014(11) .6508(2) .0272(4) Uani d . 1 C C3 .2415(6) .07519(12) .8036(3) .0350(5) Uani d . 1 C H3A .3394 .0287 .8108 .042 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 .0452(4) .0289(3) .0240(3) .0027(2) .0109(2) -.00018(19) S2 .0434(3) .0240(3) .0371(3) .0027(2) .0089(2) -.0015(2) O1 .0739(13) .0422(10) .0409(9) .0132(9) .0131(9) -.0118(8) O2 .1147(18) .0728(14) .0242(8) .0303(13) .0172(10) .0074(8) N1 .0536(12) .0423(11) .0253(9) .0038(9) .0077(8) -.0044(8) C1 .0453(13) .0320(11) .0330(11) .0006(9) .0087(10) .0071(9) C2 .0317(11) .0229(9) .0270(9) -.0031(8) .0066(8) -.0041(7) C3 .0504(13) .0307(11) .0243(9) .0044(9) .0095(9) -.0041(8) 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' N N .0061 .0033 '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 _geom_angle_publ_flag C2 S1 C1 82.80(10) y C2 S2 C1 82.90(10) y O2 N1 O1 122.3(2) y O2 N1 C3 118.5(2) y O1 N1 C3 119.2(2) y S1 C1 S2 94.000(10) y S1 C1 H1A 112.9 ? S2 C1 H1A 112.9 ? S1 C1 H1B 112.9 ? S2 C1 H1B 112.9 ? H1A C1 H1B 110.3 ? C3 C2 S2 131.0(2) ? C3 C2 S1 128.7(2) ? S2 C2 S1 100.40(10) ? C2 C3 N1 118.9(2) ? C2 C3 H3A 120.5 ? N1 C3 H3A 120.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S1 C2 1.735(2) y S1 C1 1.817(2) y S2 C2 1.728(2) y S2 C1 1.821(2) y O1 N1 1.244(3) y O2 N1 1.244(2) y N1 C3 1.406(3) y C1 H1A .9700 ? C1 H1B .9700 ? C2 C3 1.344(3) ? C3 H3A .9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag C3 H3A O2 3_657 .93 2.49 3.387(3) 163 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 C2 S1 C1 S2 -1.10(10) C2 S2 C1 S1 1.10(10) C1 S2 C2 C3 178.9(2) C1 S2 C2 S1 -1.17(10) C1 S1 C2 C3 -178.9(2) C1 S1 C2 S2 1.17(10) S2 C2 C3 N1 -.4(4) S1 C2 C3 N1 179.70(17) O2 N1 C3 C2 -177.5(2) O1 N1 C3 C2 2.3(4)