#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007314.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_2007314 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 760 _journal_page_last 762 _publ_section_title ; [3-(tert-Butoxycarbonylamino)-4-pyridyl]trimethyltin(IV), a Tetraorganotin Compound Containing an Unexpected Intramolecular Sn...O Interaction ; _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_ _publ_author_name 'Crous, Renier' 'Holzapfel, Cedric W.' 'Kruger, Gert J.' _chemical_formula_moiety 'C13 H22 N2 O2 Sn' _chemical_formula_sum 'C13 H22 N2 O2 Sn1' _chemical_formula_iupac '[Sn(CH3)3 (C10 H13 N2 O2)]' _chemical_formula_weight 357.01 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 8.7829(7) _cell_length_b 9.622(2) _cell_length_c 9.8535(11) _cell_angle_alpha 90.00 _cell_angle_beta 92.948(8) _cell_angle_gamma 90.00 _cell_volume 831.6(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.426 _diffrn_ambient_temperature 293(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 Sn .031347(16) .24991(2) .224847(15) .05316(6) Uani d . 1 . . Sn N1 .3867(3) .6018(2) .4337(3) .0540(5) Uani d . 1 . . N N2 .4108(2) .2327(3) .35187(19) .0456(5) Uani d . 1 . . N H2 .4487 .1968 .4261 .055 Uiso calc R 1 . . H O1 .3518(3) .1904(2) .1285(2) .0593(5) Uani d . 1 . . O O2 .4982(3) .0426(2) .2584(2) .0537(4) Uani d . 1 . . O C2 .0187(4) .2352(7) .0084(3) .0802(11) Uani d . 1 . . C H2A .0982 .2902 -.0278 .120 Uiso calc R 1 . . H H2B -.0786 .2688 -.0263 .120 Uiso calc R 1 . . H H2C .0307 .1400 -.0180 .120 Uiso calc R 1 . . H C3 .0605(6) .0519(5) .3227(5) .0881(12) Uani d . 1 . . C H3A -.0105 .0434 .3931 .132 Uiso calc R 1 . . H H3B .1626 .0445 .3616 .132 Uiso calc R 1 . . H H3C .0425 -.0208 .2571 .132 Uiso calc R 1 . . H C1 -.1774(4) .3388(5) .2875(5) .0800(10) Uani d . 1 . . C H1A -.1693 .3564 .3834 .120 Uiso calc R 1 . . H H1B -.2598 .2753 .2673 .120 Uiso calc R 1 . . H H1C -.1966 .4245 .2397 .120 Uiso calc R 1 . . H C4 .1985(3) .3977(2) .3048(2) .0413(4) Uani d . 1 . . C C5 .3460(3) .3668(2) .3565(2) .0395(4) Uani d . 1 . . C C6 .4330(3) .4710(3) .4194(3) .0490(5) Uani d . 1 . . C H6 .5302 .4479 .4541 .059 Uiso calc R 1 . . H C7 .2488(4) .6326(3) .3805(3) .0552(6) Uani d . 1 . . C H7 .2148 .7238 .3864 .066 Uiso calc R 1 . . H C8 .1538(3) .5360(3) .3170(3) .0509(5) Uani d . 1 . . C H8 .0583 .5635 .2818 .061 Uiso calc R 1 . . H C9 .4158(3) .1577(2) .2353(3) .0439(5) Uani d . 1 . . C C10 .5280(4) -.0559(3) .1478(3) .0534(6) Uani d . 1 . . C C11 .3791(5) -.1142(4) .0883(5) .0813(11) Uani d . 1 . . C H11A .3994 -.1791 .0175 .122 Uiso calc R 1 . . H H11B .3169 -.0398 .0515 .122 Uiso calc R 1 . . H H11C .3264 -.1607 .1582 .122 Uiso calc R 1 . . H C12 .6199(6) .0127(4) .0431(4) .0832(12) Uani d . 1 . . C H12A .5594 .0828 -.0034 .125 Uiso calc R 1 . . H H12B .6507 -.0555 -.0212 .125 Uiso calc R 1 . . H H12C .7087 .0548 .0866 .125 Uiso calc R 1 . . H C13 .6205(5) -.1680(4) .2223(4) .0723(9) Uani d . 1 . . C H13A .6483 -.2383 .1590 .108 Uiso calc R 1 . . H H13B .5608 -.2091 .2907 .108 Uiso calc R 1 . . H H13C .7111 -.1277 .2645 .108 Uiso calc R 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 Sn .04329(8) .06300(10) .05280(9) -.01008(9) -.00113(6) -.00743(10) N1 .0634(14) .0406(10) .0571(12) -.0065(9) -.0059(10) -.0049(9) N2 .0484(9) .0433(13) .0441(8) .0059(9) -.0066(7) -.0017(9) O1 .0778(13) .0542(10) .0447(9) .0143(9) -.0077(9) -.0061(8) O2 .0646(11) .0436(9) .0525(9) .0128(8) -.0014(8) -.0050(7) C2 .0591(15) .123(3) .0576(14) -.013(3) -.0052(11) -.015(3) C3 .096(3) .073(2) .096(3) -.027(2) .011(2) .010(2) C1 .0503(16) .105(3) .084(2) -.0017(18) .0002(15) -.008(2) C4 .0406(10) .0444(11) .0388(10) .0005(9) -.0005(8) -.0014(8) C5 .0415(10) .0373(10) .0393(10) -.0001(8) -.0009(8) -.0012(8) C6 .0456(12) .0465(12) .0539(13) -.0036(10) -.0078(10) -.0048(10) C7 .0699(17) .0376(11) .0574(15) .0048(11) -.0019(12) .0002(10) C8 .0486(13) .0515(13) .0518(13) .0065(11) -.0055(10) .0006(11) C9 .0462(11) .0372(10) .0483(12) -.0003(9) .0015(9) -.0019(9) C10 .0616(16) .0373(11) .0618(15) .0017(10) .0084(12) -.0056(10) C11 .081(2) .0585(18) .103(3) -.0045(17) -.010(2) -.0257(19) C12 .113(3) .0515(17) .089(3) .0025(18) .044(2) .0005(16) C13 .081(2) .0508(16) .085(2) .0183(15) .0104(17) -.0022(15) 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 Sn C2 . 2.134(3) yes Sn C1 . 2.142(4) yes Sn C3 . 2.145(5) yes Sn C4 . 2.163(2) yes Sn O1 . 3.070(3) yes N1 C7 . 1.328(4) ? N1 C6 . 1.332(4) ? N2 C9 . 1.359(3) ? N2 C5 . 1.412(3) ? N2 H2 . .8600 ? O1 C9 . 1.208(3) ? O2 C9 . 1.337(3) ? O2 C10 . 1.477(3) ? C2 H2A . .9600 ? C2 H2B . .9600 ? C2 H2C . .9600 ? C3 H3A . .9600 ? C3 H3B . .9600 ? C3 H3C . .9600 ? C1 H1A . .9600 ? C1 H1B . .9600 ? C1 H1C . .9600 ? C4 C8 . 1.395(4) ? C4 C5 . 1.399(3) ? C5 C6 . 1.387(3) ? C6 H6 . .9300 ? C7 C8 . 1.377(4) ? C7 H7 . .9300 ? C8 H8 . .9300 ? C10 C12 . 1.496(5) ? C10 C11 . 1.513(5) ? C10 C13 . 1.517(5) ? C11 H11A . .9600 ? C11 H11B . .9600 ? C11 H11C . .9600 ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? C13 H13A . .9600 ? C13 H13B . .9600 ? C13 H13C . .9600 ?