#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005193.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_2005193 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2022 _journal_page_last 2024 _publ_section_title ; Bromobis(diethyldithiocarbamato)(4-methoxyphenyl)tellurium(IV) ; _chemical_formula_sum 'C17 H27 Br N2 O S4 Te' _chemical_formula_weight 611.16 _symmetry_cell_setting monoclinic 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' _symmetry_space_group_name_H-M 'P 21/n' _cell_length_a 9.977(2) _cell_length_b 14.009(3) _cell_length_c 16.462(3) _cell_angle_alpha 90 _cell_angle_beta 91.21(3) _cell_angle_gamma 90 _cell_volume 2300.3(8) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.765 _cell_measurement_temperature 103(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 Te1 1 .07929(2) .59205(1) .899581(9) .01296(8) Br1 1 .10054(3) .38493(2) .92671(2) .01919(9) S1 1 .19666(7) .75449(5) .93479(4) .0180(2) S2 1 .33051(7) .57034(5) .96452(4) .0194(2) S3 1 -.08252(6) .72006(5) .83570(4) .0170(1) S4 1 -0.14727(7) .51475(5) .83710(4) .0194(2) O1 1 .3343(2) .5451(2) .5549(1) .0255(5) N1 1 .4348(2) .7378(2) 1.0089(2) .0234(5) N2 1 -0.3118(2) .6481(2) .7775(2) .0210(5) C1 1 .3334(3) .6917(2) .9738(2) .0179(5) C2 1 .5496(3) .6837(2) 1.0442(2) .0256(6) C3 1 .5234(3) .6495(2) 1.1297(2) .0275(6) C4 1 .4412(4) .8424(2) 1.0148(2) .0347(8) C5 1 .3908(5) .8795(3) 1.0937(3) .0472(9) C6 1 -0.1948(3) .6289(2) .8122(2) .0175(5) C7 1 -0.4145(3) .5724(2) .7683(2) .0290(7) C8 1 -0.3981(4) .5128(3) .6925(2) .0373(8) C9 1 -0.3505(3) .7450(2) .7515(2) .0250(6) C10 1 -0.4240(3) .7986(3) .8174(2) .0329(7) C11 1 .1695(2) .5803(2) .7827(2) .0147(5) C12 1 .2157(3) .6603(2) .7418(2) .0160(5) C13 1 .2721(3) .6526(2) .6652(2) .0178(5) C14 1 .2814(3) .5628(2) .6292(2) .0175(5) C15 1 .2350(3) .4824(2) .6701(2) .0211(6) C16 1 .1798(3) .4911(2) .7464(2) .0182(5) C17 1 .3909(4) .6241(2) .5123(2) .0297(7) H2A 1 .560(3) .629(2) 1.010(2) .015(7) H2B 1 .617(4) .722(3) 1.043(2) .03(1) H3A 1 .613(5) .608(3) 1.146(3) .06(1) H3B 1 .450(4) .616(3) 1.135(2) .027(9) H3C 1 .516(4) .697(3) 1.163(2) .04(1) H4A 1 .488(4) .908(3) 1.006(2) .03(1) H4B 1 .388(5) .877(3) .964(3) .06(1) H5A 1 .389(5) .963(4) 1.093(3) .06(1) H5B 1 .454(6) .851(4) 1.138(4) .09(2) H5C 1 .314(5) .852(4) 1.095(3) .06(2) H7A 1 -0.403(4) .538(3) .824(2) .04(1) H7B 1 -0.505(5) .609(3) .764(3) .05(1) H8A 1 -0.470(4) .465(3) .682(3) .05(1) H8B 1 -0.306(4) .478(3) .695(3) .04(1) H8C 1 -0.406(4) .551(3) .649(3) .04(1) H9A 1 -0.270(3) .780(3) .738(2) .020(8) H9B 1 -0.403(4) .738(3) .704(2) .032(9) H10A 1 -0.444(4) .862(3) .798(3) .05(1) H10B 1 -0.365(4) .802(3) .865(2) .04(1) H10C 1 -0.499(4) .765(3) .830(2) .04(1) H12 1 .205(3) .714(2) .762(2) .004(6) H13 1 .301(3) .708(2) .638(2) .014(7) H15 1 .228(3) .426(2) .647(2) .013(7) H16 1 .152(3) .440(3) .770(2) .019(8) H17A 1 .410(4) .595(3) .461(3) .04(1) H17B 1 .453(4) .649(3) .546(3) .04(1) H17C 1 .328(4) .672(3) .499(2) .03(1)