#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005674.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2005674 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2929 _journal_page_last 2932 _publ_section_title ; 2,4-Dinitrophenyl Phenyl Sulfone ; _chemical_formula_sum 'C12 H8 N2 O6 S' _chemical_formula_weight 308.26 _symmetry_cell_setting Monoclinic _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.661(2) _cell_length_b 5.478(2) _cell_length_c 11.383(3) _cell_angle_alpha 90.00 _cell_angle_beta 104.57(2) _cell_angle_gamma 90.00 _cell_volume 643.4(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.591 _cell_measurement_temperature 293(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv S 1 0.13520(9) 0.0710(2) 0.71019(9) 0.0442(3) O1 1 0.0757(3) -0.0129(7) 0.5898(3) 0.0598(9) O2 1 0.2075(3) -0.0980(6) 0.7966(3) 0.0617(8) O11 1 0.4890(3) 0.1959(9) 0.9379(3) 0.0835(12) O12 1 0.3006(3) 0.2963(8) 0.9599(2) 0.0658(10) O21 1 0.4378(3) 1.0088(7) 0.5376(3) 0.0802(12) O22 1 0.5910(4) 0.8977(9) 0.6915(4) 0.0863(12) N1 1 0.3811(3) 0.2827(7) 0.9023(3) 0.0491(9) N2 1 0.4841(4) 0.8756(8) 0.6236(4) 0.0594(10) C1 1 0.2411(3) 0.3128(8) 0.6914(3) 0.0405(9) C2 1 0.3495(3) 0.3859(8) 0.7803(3) 0.0398(9) C3 1 0.4321(3) 0.5644(9) 0.7584(3) 0.0446(9) C4 1 0.4018(4) 0.6718(9) 0.6458(4) 0.0449(10) C5 1 0.2970(4) 0.6018(11) 0.5550(3) 0.0534(12) C6 1 0.2178(4) 0.4194(9) 0.5781(3) 0.0468(11) C7 1 0.0141(4) 0.2058(9) 0.7672(3) 0.0449(10) C8 1 -0.0218(5) 0.0948(12) 0.8607(4) 0.0723(14) C9 1 -0.1275(6) 0.1816(17) 0.8974(6) 0.098(2) C10 1 -0.1927(5) 0.3815(17) 0.8421(6) 0.096(2) C11 1 -0.1561(5) 0.4936(15) 0.7500(5) 0.088(2) C12 1 -0.0524(4) 0.4073(11) 0.7112(4) 0.0642(13) H3 1 0.5055(3) 0.6099(9) 0.8177(3) 0.045(6) H5 1 0.2795(4) 0.6774(11) 0.4794(3) 0.045(6) H6 1 0.1481(4) 0.3672(9) 0.5166(3) 0.045(6) H8 1 0.0250(5) -0.0391(12) 0.8991(4) 0.071(11) H9 1 -0.1539(6) 0.1044(17) 0.9599(6) 0.095(11) H10 1 -0.2635(5) 0.4417(17) 0.8672(6) 0.095(11) H11 1 -0.2011(5) 0.6306(15) 0.7132(5) 0.095(11) H12 1 -0.0276(4) 0.4831(11) 0.6475(4) 0.071(11)