#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011538.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_2011538 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e531 _journal_page_last e531 _publ_section_title ; Hydrogen bonding in N,N,N',N'-tetramethylethylenediammonium bis(benzeneselenolate) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M 'P 21/a' loop_ _publ_author_name 'Feldmann, Arnold A.' 'Schmengler, Kai' 'Laue, Klaus' 'Marose, Stefan' 'Kirschbaum, Kristin' 'Conrad, Olaf' 'Giolando, Dean M.' _chemical_formula_moiety 'C6 H18 N2 2+, 2C6 H5 Se 1-' _chemical_formula_sum 'C18 H28 N2 Se2' _chemical_formula_structural 'C6 H18 N2 2+, 2C6 H5 Se 1-' _chemical_formula_iupac 'C6 H18 N2 2+, 2C6 H5 Se 1-' _chemical_formula_weight 430.36 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 11.542(4) _cell_length_b 11.246(5) _cell_length_c 15.641(5) _cell_angle_alpha 90.00 _cell_angle_beta 105.43(3) _cell_angle_gamma 90.00 _cell_volume 1957(2) _cell_formula_units_z 4 _cell_measurement_temperature 294(2) _exptl_crystal_density_diffrn 1.46 _diffrn_ambient_temperature 294(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 Se1 .43183(3) .21798(3) .32408(3) .03386(12) Uani d . 1 . . Se Se2 .04759(3) .75782(3) .40451(3) .03087(11) Uani d . 1 . . Se N1 .2191(2) .5330(2) .48145(19) .0255(6) Uani d . 1 . . N N2 .2816(2) .4564(2) .26221(19) .0260(6) Uani d . 1 . . N C1 .3304(3) .1679(3) .2120(2) .0282(7) Uani d . 1 . . C C2 .3578(3) .1929(3) .1334(3) .0358(8) Uani d . 1 . . C C3 .2807(4) .1615(4) .0527(3) .0492(11) Uani d . 1 . . C C4 .1744(4) .1035(4) .0489(3) .0454(10) Uani d . 1 . . C C5 .1468(3) .0768(3) .1264(3) .0401(9) Uani d . 1 . . C C6 .2235(3) .1083(3) .2068(3) .0334(8) Uani d . 1 . . C C7 .0224(3) .7289(3) .2807(2) .0270(7) Uani d . 1 . . C C8 .0943(3) .7825(3) .2324(3) .0352(8) Uani d . 1 . . C C9 .0756(4) .7623(3) .1436(3) .0410(9) Uani d . 1 . . C C10 -.0159(3) .6883(3) .0981(3) .0413(9) Uani d . 1 . . C C11 -.0881(3) .6347(3) .1449(3) .0408(10) Uani d . 1 . . C C12 -.0683(3) .6542(3) .2343(3) .0340(9) Uani d . 1 . . C C13 .1599(3) .4607(3) .5369(3) .0332(8) Uani d . 1 . . C C14 .3286(3) .5929(4) .5363(3) .0358(9) Uani d . 1 . . C C15 .2391(3) .4574(3) .4085(2) .0302(8) Uani d . 1 . . C C16 .2796(3) .5310(3) .3410(2) .0302(8) Uani d . 1 . . C C17 .1607(3) .4220(4) .2071(3) .0353(8) Uani d . 1 . . C C18 .3507(4) .5195(4) .2089(3) .0415(9) Uani d . 1 . . C H19 .326(3) .383(4) .285(3) .047(11) Uiso d . 1 . . H H20 .168(3) .594(4) .456(3) .048(12) Uiso d . 1 . . H H2 .424(3) .226(3) .135(3) .035(10) Uiso d . 1 . . H H3 .298(3) .175(4) .006(3) .047(12) Uiso d . 1 . . H H4 .118(3) .085(4) -.005(3) .047(12) Uiso d . 1 . . H H5 .071(4) .036(4) .124(3) .058(12) Uiso d . 1 . . H H6 .204(3) .093(3) .256(2) .032(10) Uiso d . 1 . . H H8 .153(3) .824(3) .267(2) .033(10) Uiso d . 1 . . H H9 .128(3) .798(3) .112(3) .048(11) Uiso d . 1 . . H H10 -.029(3) .672(3) .036(3) .043(11) Uiso d . 1 . . H H11 -.142(3) .588(3) .119(3) .038(11) Uiso d . 1 . . H H12 -.112(3) .622(3) .263(3) .037(11) Uiso d . 1 . . H H13A .217(3) .401(3) .565(3) .042(10) Uiso d . 1 . . H H13B .088(4) .419(4) .493(3) .050(11) Uiso d . 1 . . H H13C .131(3) .516(4) .579(3) .050(11) Uiso d . 1 . . H H14A .376(3) .535(3) .559(3) .036(11) Uiso d . 1 . . H H14B .297(3) .642(3) .579(2) .018(8) Uiso d . 1 . . H H14C .363(3) .638(3) .502(2) .036(10) Uiso d . 1 . . H H15B .160(4) .420(4) .378(3) .064(13) Uiso d . 1 . . H H15A .299(3) .389(4) .439(3) .046(11) Uiso d . 1 . . H H16A .227(3) .604(3) .319(2) .018(8) Uiso d . 1 . . H H16B .364(3) .564(3) .364(3) .044(11) Uiso d . 1 . . H H17A .113(3) .498(4) .180(3) .049(11) Uiso d . 1 . . H H17B .116(3) .370(4) .240(3) .048(11) Uiso d . 1 . . H H17C .167(3) .380(3) .158(2) .031(10) Uiso d . 1 . . H H18A .358(3) .467(3) .159(2) .033(10) Uiso d . 1 . . H H18B .318(3) .592(4) .191(3) .047(12) Uiso d . 1 . . H H18C .434(4) .533(4) .247(3) .056(13) Uiso d . 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 Se1 .03015(18) .0300(2) .0376(2) .00862(13) .00232(15) -.00097(16) Se2 .02664(18) .02632(18) .0401(2) .00488(12) .00966(15) .00008(15) N1 .0273(14) .0235(14) .0255(17) .0047(11) .0070(12) -.0004(12) N2 .0258(14) .0232(14) .0296(17) .0024(10) .0086(12) -.0004(12) C1 .0278(16) .0226(16) .034(2) .0084(12) .0071(14) .0063(14) C2 .0304(19) .038(2) .041(2) .0048(15) .0128(17) .0082(17) C3 .062(3) .058(3) .031(3) .011(2) .018(2) .014(2) C4 .043(2) .044(2) .041(3) .0077(17) -.003(2) -.0010(19) C5 .0335(19) .038(2) .046(3) -.0001(16) .0064(18) -.0015(18) C6 .0350(19) .0306(19) .036(2) .0043(14) .0130(18) .0059(16) C7 .0236(15) .0195(15) .037(2) .0066(12) .0054(14) .0062(14) C8 .0343(19) .0270(18) .046(3) -.0021(14) .0138(17) .0024(17) C9 .049(2) .032(2) .047(3) .0056(16) .022(2) .0083(18) C10 .047(2) .034(2) .039(2) .0133(16) .0047(19) .0022(18) C11 .0265(19) .036(2) .053(3) .0014(15) -.0012(18) -.0044(19) C12 .0222(17) .0268(18) .052(3) -.0003(13) .0080(17) .0020(17) C13 .0254(18) .0323(19) .042(2) .0030(14) .0094(17) .0050(17) C14 .0281(19) .036(2) .041(2) -.0063(16) .0057(18) .0007(18) C15 .0311(18) .0235(17) .037(2) .0008(13) .0102(16) -.0034(15) C16 .0331(18) .0241(17) .035(2) -.0025(14) .0128(16) -.0034(15) C17 .0249(17) .040(2) .038(2) -.0005(15) .0033(16) -.0004(19) C18 .048(2) .032(2) .049(3) -.0051(17) .021(2) .0022(19) 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 Se1 C1 . 1.916(4) no Se2 C7 . 1.909(4) no N1 C13 . 1.481(4) no N1 C14 . 1.487(4) no N1 C15 . 1.490(4) no N1 H20 . .92(4) yes N2 C18 . 1.478(4) no N2 C17 . 1.484(4) no N2 C16 . 1.497(4) no N2 H19 . .99(4) yes C1 C2 . 1.378(5) no C1 C6 . 1.387(5) no C2 C3 . 1.383(6) no C2 H2 . .84(4) no C3 C4 . 1.376(6) no C3 H3 . .82(4) no C4 C5 . 1.365(6) no C4 H4 . .94(4) no C5 C6 . 1.378(5) no C5 H5 . .99(4) no C6 H6 . .87(4) no C7 C12 . 1.387(5) no C7 C8 . 1.398(5) no C8 C9 . 1.366(6) no C8 H8 . .88(4) no C9 C10 . 1.384(6) no C9 H9 . .96(4) no C10 C11 . 1.384(6) no C10 H10 . .96(4) no C11 C12 . 1.372(6) no C11 H11 . .83(4) no C12 H12 . .84(4) no C13 H13A . .96(4) no C13 H13B . 1.03(4) no C13 H13C . 1.03(4) no C14 H14A . .86(4) no C14 H14B . 1.02(3) no C14 H14C . .90(4) no C15 C16 . 1.510(5) no C15 H15B . 1.00(4) no C15 H15A . 1.06(4) no C16 H16A . 1.03(3) no C16 H16B . 1.01(4) no C17 H17A . 1.04(4) no C17 H17B . 1.00(4) no C17 H17C . .92(4) no C18 H18A . 1.00(4) no C18 H18B . .91(4) no C18 H18C . 1.00(4) no _cod_database_code 2011538