#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012136.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_2012136 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 902 _journal_page_last 904 _publ_section_title ; Tetrakis(dimethylamido)vanadium ; loop_ _publ_author_name 'Dubberley, Stuart R.' 'Tyrrell, Ben R.' 'Mountford, Philip' _chemical_formula_moiety ' C8 H24 N4 V1 ' _chemical_formula_sum 'C8 H24 N4 V' _[local]_cod_chemical_formula_sum_orig 'C8 H24 N4 V1' _chemical_formula_weight 227.25 _symmetry_cell_setting 'Triclinic ' _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' _cell_length_a 8.2903(2) _cell_length_b 12.0158(2) _cell_length_c 13.8350(3) _cell_angle_alpha 75.6616(10) _cell_angle_beta 79.4036(11) _cell_angle_gamma 84.9664(9) _cell_volume 1311.18(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _exptl_crystal_density_diffrn 1.151 _diffrn_ambient_temperature 150 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_occupancy V1 .22069(3) .248426(19) -.473572(17) .0206 Uani 1.0000 N1 .34951(15) .36961(11) -.55220(10) .0261 Uani 1.0000 N2 .36549(15) .13317(11) -.41670(10) .0267 Uani 1.0000 N3 .07447(15) .30263(11) -.37399(9) .0266 Uani 1.0000 N4 .09240(15) .18648(11) -.54380(10) .0254 Uani 1.0000 C1 .2858(2) .48730(15) -.58253(14) .0364 Uani 1.0000 C2 .5100(2) .35317(17) -.61184(13) .0344 Uani 1.0000 C3 .5067(2) .15807(15) -.37819(14) .0329 Uani 1.0000 C4 .3247(2) .01340(15) -.37757(16) .0386 Uani 1.0000 C5 .1192(2) .38497(16) -.32295(13) .0348 Uani 1.0000 C6 -.0607(2) .23496(17) -.31178(14) .0360 Uani 1.0000 C7 -.06547(19) .23800(16) -.56632(13) .0316 Uani 1.0000 C8 .1552(2) .10298(15) -.60336(13) .0308 Uani 1.0000 H11 .180(3) .496(2) -.5433(18) .044(6) Uiso 1.0000 H12 .278(3) .5101(19) -.6558(17) .037(5) Uiso 1.0000 H13 .360(3) .539(2) -.5697(19) .053(7) Uiso 1.0000 H21 .508(3) .3714(19) -.6859(17) .037(5) Uiso 1.0000 H22 .547(3) .273(2) -.594(2) .052(7) Uiso 1.0000 H23 .596(3) .396(2) -.599(2) .055(7) Uiso 1.0000 H31 .491(3) .132(2) -.301(2) .055(7) Uiso 1.0000 H32 .610(3) .115(2) -.4042(19) .049(6) Uiso 1.0000 H33 .529(3) .238(2) -.4011(17) .044(6) Uiso 1.0000 H41 .232(3) .000(2) -.3986(18) .043(6) Uiso 1.0000 H42 .311(3) -.008(2) -.304(2) .055(7) Uiso 1.0000 H43 .408(3) -.038(2) -.402(2) .059(7) Uiso 1.0000 H51 .210(3) .427(2) -.3627(19) .049(6) Uiso 1.0000 H52 .151(3) .348(2) -.256(2) .051(6) Uiso 1.0000 H53 .026(3) .444(2) -.3121(18) .048(6) Uiso 1.0000 H61 -.158(3) .284(2) -.296(2) .055(7) Uiso 1.0000 H62 -.036(3) .195(2) -.246(2) .052(6) Uiso 1.0000 H63 -.098(3) .183(2) -.346(2) .054(7) Uiso 1.0000 H71 -.108(3) .291(2) -.5275(17) .037(5) Uiso 1.0000 H72 -.148(3) .182(2) -.5511(19) .050(6) Uiso 1.0000 H73 -.059(3) .280(2) -.636(2) .052(7) Uiso 1.0000 H81 .165(3) .138(2) -.678(2) .050(6) Uiso 1.0000 H82 .262(3) .0739(19) -.5909(16) .036(5) Uiso 1.0000 H83 .089(3) .039(2) -.5861(17) .045(6) Uiso 1.0000 V1A .20452(3) .247431(19) .023480(17) .0198 Uani 1.0000 N1A .28403(15) .27243(11) .13365(9) .0251 Uani 1.0000 N2A -.02305(14) .27234(11) .04767(9) .0238 Uani 1.0000 N3A .26320(16) .09759(11) .00992(11) .0289 Uani 1.0000 N4A .29526(15) .34829(11) -.09637(9) .0253 Uani 1.0000 C1A .2228(2) .36610(15) .18210(13) .0310 Uani 1.0000 C2A .4500(2) .23409(17) .15061(15) .0368 Uani 1.0000 C3A -.1259(2) .30240(15) -.03036(12) .0292 Uani 1.0000 C4A -.11677(19) .22405(14) .14691(12) .0285 Uani 1.0000 C5A .2706(3) -.00061(16) .09426(18) .0443 Uani 1.0000 C6A .2459(2) .06276(17) -.08104(16) .0394 Uani 1.0000 C7A .2451(2) .46969(14) -.11801(13) .0318 Uani 1.0000 C8A .4560(2) .32859(17) -.15403(14) .0350 Uani 1.0000 H11A .217(3) .341(2) .2577(18) .041(6) Uiso 1.0000 H12A .116(3) .393(2) .1693(17) .041(6) Uiso 1.0000 H13A .287(3) .430(2) .1590(18) .044(6) Uiso 1.0000 H21A .526(3) .301(2) .126(2) .059(7) Uiso 1.0000 H22A .496(3) .177(2) .1162(19) .048(6) Uiso 1.0000 H23A .447(3) .204(2) .224(2) .050(6) Uiso 1.0000 H31A -.210(3) .361(2) -.0175(17) .042(6) Uiso 1.0000 H32A -.059(3) .333(2) -.0935(18) .043(6) Uiso 1.0000 H33A -.187(3) .233(2) -.0333(18) .049(6) Uiso 1.0000 H41A -.187(3) .161(2) .1499(17) .040(5) Uiso 1.0000 H42A -.050(3) .200(2) .1970(19) .044(6) Uiso 1.0000 H43A -.193(3) .281(2) .1718(17) .041(6) Uiso 1.0000 H51A .357(4) -.055(3) .083(2) .063(8) Uiso 1.0000 H52A .285(3) .020(2) .151(2) .054(7) Uiso 1.0000 H53A .184(4) -.043(3) .105(2) .070(8) Uiso 1.0000 H61A .143(3) .022(2) -.0730(18) .048(6) Uiso 1.0000 H62A .244(3) .130(2) -.137(2) .050(6) Uiso 1.0000 H63A .342(3) .016(2) -.104(2) .057(7) Uiso 1.0000 H71A .140(3) .482(2) -.0799(19) .050(6) Uiso 1.0000 H72A .325(3) .510(2) -.1031(19) .049(6) Uiso 1.0000 H73A .237(3) .4982(19) -.1882(18) .038(5) Uiso 1.0000 H81A .488(3) .253(2) -.1345(19) .048(6) Uiso 1.0000 H82A .455(3) .351(2) -.2251(19) .047(6) Uiso 1.0000 H83A .539(4) .368(2) -.139(2) .060(7) Uiso 1.0000 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 V1 .02026(12) .02027(13) .02093(13) -.00315(9) -.00304(9) -.00368(9) N1 .0253(6) .0245(6) .0271(6) -.0052(5) -.0035(5) -.0025(5) N2 .0255(6) .0230(6) .0315(6) -.0025(5) -.0076(5) -.0035(5) N3 .0266(6) .0293(6) .0241(6) -.0039(5) -.0024(5) -.0072(5) N4 .0227(6) .0267(6) .0282(6) -.0021(5) -.0048(5) -.0084(5) C1 .0450(10) .0246(8) .0353(9) -.0031(7) -.0046(7) -.0006(6) C2 .0271(7) .0402(9) .0334(8) -.0103(7) .0002(6) -.0050(7) C3 .0290(8) .0324(8) .0392(9) -.0007(6) -.0129(6) -.0071(7) C4 .0417(9) .0263(8) .0460(10) -.0065(7) -.0152(8) .0027(7) C5 .0409(9) .0376(9) .0298(8) -.0046(7) -.0063(7) -.0139(7) C6 .0338(8) .0396(9) .0306(8) -.0084(7) .0054(6) -.0064(7) C7 .0250(7) .0383(9) .0344(8) -.0003(6) -.0077(6) -.0125(7) C8 .0326(8) .0307(8) .0316(8) -.0019(6) -.0049(6) -.0122(7) V1A .01867(12) .01888(12) .02131(13) -.00163(8) -.00251(9) -.00414(9) N1A .0202(5) .0285(6) .0268(6) -.0014(5) -.0058(4) -.0057(5) N2A .0217(5) .0258(6) .0242(6) -.0013(4) -.0050(4) -.0057(5) N3A .0292(6) .0205(6) .0364(7) -.0005(5) -.0044(5) -.0066(5) N4A .0272(6) .0240(6) .0240(6) -.0031(5) -.0019(5) -.0055(5) C1A .0324(8) .0303(8) .0327(8) -.0020(6) -.0086(6) -.0096(6) C2A .0221(7) .0460(10) .0440(10) -.0009(7) -.0099(7) -.0115(8) C3A .0257(7) .0356(8) .0296(8) .0017(6) -.0090(6) -.0117(6) C4A .0228(7) .0335(8) .0277(7) -.0039(6) -.0027(6) -.0047(6) C5A .0492(11) .0239(8) .0548(12) -.0043(8) -.0110(9) .0025(8) C6A .0393(9) .0312(9) .0528(11) -.0018(7) -.0074(8) -.0197(8) C7A .0402(9) .0221(7) .0320(8) -.0049(6) -.0035(7) -.0048(6) C8A .0291(8) .0361(9) .0355(9) -.0051(7) .0034(6) -.0053(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag V1 N1 . . 1.8721(12) yes V1 N2 . . 1.8692(13) yes V1 N3 . . 1.8664(13) yes V1 N4 . . 1.8721(12) yes N1 C1 . . 1.453(2) no N1 C2 . . 1.456(2) no N2 C3 . . 1.4536(19) no N2 C4 . . 1.453(2) no N3 C5 . . 1.457(2) no N3 C6 . . 1.455(2) no N4 C7 . . 1.4512(19) no N4 C8 . . 1.455(2) no C1 H11 . . .96(3) no C1 H12 . . 1.00(2) no C1 H13 . . .98(3) no C2 H21 . . 1.00(2) no C2 H22 . . .97(3) no C2 H23 . . .98(3) no C3 H31 . . 1.02(3) no C3 H32 . . 1.01(3) no C3 H33 . . .96(2) no C4 H41 . . .91(3) no C4 H42 . . .98(3) no C4 H43 . . .96(3) no C5 H51 . . .95(3) no C5 H52 . . .99(3) no C5 H53 . . 1.02(3) no C6 H61 . . .98(3) no C6 H62 . . .97(3) no C6 H63 . . .97(3) no C7 H71 . . .94(2) no C7 H72 . . .96(3) no C7 H73 . . .96(3) no C8 H81 . . 1.00(3) no C8 H82 . . .96(2) no C8 H83 . . .94(2) no V1A N1A . . 1.8652(12) yes V1A N2A . . 1.8653(12) yes V1A N3A . . 1.8691(13) yes V1A N4A . . 1.8681(13) yes N1A C1A . . 1.457(2) yes N1A C2A . . 1.4539(19) no N2A C3A . . 1.4541(19) no N2A C4A . . 1.4552(19) no N3A C5A . . 1.446(2) no N3A C6A . . 1.455(2) no N4A C7A . . 1.454(2) no N4A C8A . . 1.454(2) no C1A H11A . . 1.01(2) no C1A H12A . . .94(2) no C1A H13A . . .93(2) no C2A H21A . . 1.01(3) no C2A H22A . . .94(3) no C2A H23A . . .98(3) no C3A H31A . . .97(2) no C3A H32A . . .95(2) no C3A H33A . . 1.02(2) no C4A H41A . . .98(2) no C4A H42A . . .94(3) no C4A H43A . . .98(2) no C5A H51A . . .94(3) no C5A H52A . . .91(3) no C5A H53A . . .89(3) no C6A H61A . . 1.00(2) no C6A H62A . . .97(3) no C6A H63A . . .98(3) no C7A H71A . . .95(3) no C7A H72A . . .94(3) no C7A H73A . . .96(2) no C8A H81A . . .92(3) no C8A H82A . . .96(3) no C8A H83A . . .94(3) no _cod_database_code 2012136