#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003612.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_2003612 loop_ _publ_author_name 'Ng, S. W.' _publ_section_title ; S-Benzylisothiouronium Hydrogen 2-Oxopentanedioate, C~8~H~11~N~2~S^+^.C~5~H~5~O~5~^{-^} ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1143 _journal_page_last 1144 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C8 H11 N2 S ^+^ , C5 H5 O5 ^-^' _chemical_formula_sum 'C13 H16 N2 O5 S' _chemical_formula_weight 312.35 _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' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 108.78(8) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.380(3) _cell_length_b 5.5227(5) _cell_length_c 17.355(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 300 _cell_measurement_theta_max 10 _cell_measurement_theta_min 6 _cell_volume 1486.4(8) _computing_cell_refinement CAD-4 _computing_data_collection 'CAD-4 (Enraf-Nonius, 1988)' _computing_data_reduction 'MolEN (Fair, 1990)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material MolEN _computing_structure_refinement MolEN _computing_structure_solution 'MULTAN80 (Main et al., 1980)' _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 3035 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.229 _exptl_absorpt_correction_T_max 0.9999 _exptl_absorpt_correction_T_min 0.9173 _exptl_absorpt_correction_type 'semi-empirical (North, Phillips & Mathews, 1968)' _exptl_crystal_density_diffrn 1.396 _exptl_crystal_description platelet _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.28(4) _refine_diff_density_min -0.19(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.465 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 190 _refine_ls_number_reflns 1186 _refine_ls_R_factor_obs 0.060 _refine_ls_shift/esd_max 0.01 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/[\s^2^(F)+0.0004|F|^2^+1] _refine_ls_wR_factor_obs 0.069 _reflns_number_observed 1186 _reflns_number_total 2723 _reflns_observed_criterion I>3\s(I) _[local]_cod_data_source_file ta1018.cif _[local]_cod_data_source_block ta1018a _cod_original_cell_volume 1486.3(4) _cod_database_code 2003612 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 S .92900(10) .0650(5) .26570(10) O1 .7810(3) .7740(10) .3682(3) O2 .8924(3) .7340(10) .4802(3) O3 .7767(3) .9330(10) .5532(3) O4 .5765(3) .9780(10) .4563(3) O5 .5577(3) 1.2770(10) .5353(3) N1 .8316(3) .4160(10) .2826(3) N2 .9475(3) .3490(10) .3957(3) C1 .9021(4) .2940(10) .3208(4) C2 1.0326 -.038(2) .3327(4) C3 1.0759(4) -.1990(10) .2861(4) C4 1.1180(5) -.4040(10) .3234(4) C5 1.1623(4) -.547(2) .2858(4) C6 1.1645(5) -.479(2) .2090(4) C7 1.1229(5) -.278(2) .1718(5) C8 1.0775(4) -.1350(10) .2093(4) C9 .8207(4) .8170(10) .4411(4) C10 .7742(4) .9800(10) .4850(4) C11 .7236(5) 1.187(2) .4381(5) C12 .6712(5) 1.319(2) .4812(5) C13 .5970(5) 1.174(2) .4903(5) H1 .799 .375 .228 H2 .813 .544 .309 H3 .998 .260 .422 H4 .930 .476 .424 H5 1.025 -.127 .377 H6 1.068 .099 .353 H7 1.116 -.447 .376 H8 1.191 -.689 .312 H9 1.196 -.576 .183 H10 1.125 -.234 .120 H11 1.048 .005 .183 H12 .684 1.125 .389 H13 .762 1.296 .426 H14 .649 1.463 .452 H15 .709 1.361 .534 H16 .510 1.197 .543 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 C1 S C2 103.1(4) yes S C1 N1 115.8(5) yes S C1 N2 123.7(6) yes N1 C1 N2 120.5(7) yes S C2 C3 110.0(5) yes C2 C3 C4 118.7(7) yes C2 C3 C8 121.3(7) yes C4 C3 C8 119.9(8) yes C3 C4 C5 120.8(8) yes C4 C5 C6 118.8(8) yes C5 C6 C7 120.6(9) yes C6 C7 C8 120.5(8) yes C3 C8 C7 119.3(8) yes O1 C9 O2 125.6(8) yes O1 C9 C10 115.8(6) yes O2 C9 C10 118.6(6) yes O3 C10 C9 119.9(7) yes O3 C10 C11 122.8(8) yes C9 C10 C11 117.2(7) yes C10 C11 C12 114.1(7) yes C11 C12 C13 113.8(8) yes O4 C13 O5 124.5(9) yes O4 C13 C12 121.6(9) yes O5 C13 C12 113.9(9) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag S C1 1.727(8) yes S C2 1.812(7) yes O1 C9 1.243(8) yes O2 C9 1.239(8) yes O3 C10 1.198(8) yes O4 C13 1.230(10) yes O5 C13 1.290(10) yes N1 C1 1.318(9) yes N2 C1 1.308(8) yes C2 C3 1.520(10) yes C3 C4 1.380(10) yes C3 C8 1.390(10) yes C4 C5 1.370(10) yes C5 C6 1.390(10) yes C6 C7 1.360(10) yes C7 C8 1.380(10) yes C9 C10 1.530(10) yes C10 C11 1.490(10) yes C11 C12 1.500(10) yes C12 C13 1.510(10) yes loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O(1) N(1) 2.757(9) . yes O(1) N(1) 2.785(8) 4_655 yes O(2) N(2) 2.889(9) . yes O(2) N(2) 2.844(7) 3_766 yes O(4) O(5) 2.653(9) 3_676 yes