#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010666.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_2010666 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e53 _journal_page_last e54 _publ_section_title ; A 1:1 adduct between dimethyltin dibromide and N-methylpyrrolidinone (NMP) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'K\"onig, Uwe-Christoph' 'Berkei, Michael' 'Neikes, Frank' 'Preut, Hans' 'Mitchell, Terence Nigel' _chemical_formula_sum 'C7 H15 Br2 N O Sn' _chemical_formula_iupac '[Sn Br2 (C H3)2 (C5 H9 N O)]' _chemical_formula_weight 407.71 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.6520(10) _cell_length_b 7.0020(10) _cell_length_c 16.4270(10) _cell_angle_alpha 90.00 _cell_angle_beta 93.360(10) _cell_angle_gamma 90.00 _cell_volume 1223.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 2.214 _diffrn_ambient_temperature 173(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 Sn1 .811080(16) .74951(2) .185142(10) .02277(9) Uani d . 1 . . Sn Br1 .92241(3) .61543(4) .323657(17) .03551(10) Uani d . 1 . . Br Br2 .63049(3) .51577(3) .184962(15) .02864(10) Uani d . 1 . . Br C1 .7468(3) .9990(3) .24263(15) .0299(6) Uani d . 1 . . C H1A .8067 1.1000 .2375 .045 Uiso calc R 1 . . H H1B .7372 .9733 .2993 .045 Uiso calc R 1 . . H H1C .6672 1.0368 .2171 .045 Uiso calc R 1 . . H C2 .9500(3) .6407(4) .11158(17) .0353(7) Uani d . 1 . . C H2A .9222 .6532 .0552 .053 Uiso calc R 1 . . H H2B .9643 .5083 .1242 .053 Uiso calc R 1 . . H H2C 1.0267 .7109 .1218 .053 Uiso calc R 1 . . H O1 .7131(2) .8522(3) .06305(10) .0349(5) Uani d . 1 . . O C11 .7122(3) .9969(3) .01788(14) .0246(6) Uani d . 1 . . C C12 .7847(3) 1.1782(4) .03235(16) .0317(6) Uani d . 1 . . C H12A .8729 1.1600 .0228 .048 Uiso calc R 1 . . H H12B .7774 1.2239 .0876 .048 Uiso calc R 1 . . H C13 .7228(3) 1.3176(4) -.02993(16) .0322(6) Uani d . 1 . . C H13A .6603 1.3960 -.0052 .048 Uiso calc R 1 . . H H13B .7849 1.4000 -.0527 .048 Uiso calc R 1 . . H C14 .6613(3) 1.1865(4) -.09545(16) .0314(6) Uani d . 1 . . C H14A .5811 1.2374 -.1164 .047 Uiso calc R 1 . . H H14B .7154 1.1692 -.1403 .047 Uiso calc R 1 . . H N1 .6447(2) 1.0080(3) -.05207(12) .0247(5) Uani d . 1 . . N C15 .5759(3) .8472(4) -.08914(16) .0337(6) Uani d . 1 . . C H15A .6190 .8014 -.1350 .051 Uiso calc R 1 . . H H15B .4927 .8876 -.1071 .051 Uiso calc R 1 . . H H15C .5705 .7467 -.0498 .051 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 Sn1 .02696(14) .01880(12) .02245(13) .00207(6) .00053(9) .00061(6) Br1 .03496(19) .03579(17) .03442(17) -.00065(12) -.00950(13) .00971(11) Br2 .03064(18) .02591(15) .02893(16) -.00345(10) -.00191(12) .00106(10) C1 .0378(17) .0252(12) .0266(14) .0062(11) .0017(12) -.0024(10) C2 .0341(17) .0335(15) .0394(16) .0022(12) .0103(13) -.0070(12) O1 .0518(13) .0280(10) .0240(10) .0012(9) -.0051(9) .0071(7) C11 .0283(15) .0276(13) .0180(12) .0068(10) .0012(11) -.0004(10) C12 .0368(16) .0303(13) .0276(14) -.0014(12) -.0031(12) .0003(11) C13 .0438(18) .0246(13) .0286(14) .0010(12) .0065(13) .0013(11) C14 .0397(17) .0271(13) .0271(14) .0057(12) .0006(13) .0052(11) N1 .0303(13) .0241(10) .0194(10) .0030(9) -.0012(9) .0021(8) C15 .0373(17) .0337(14) .0299(14) -.0029(12) .0009(13) -.0022(11) 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 Sn1 C2 . 2.107(3) ? Sn1 C1 . 2.119(2) ? Sn1 O1 . 2.3205(17) ? Sn1 Br2 . 2.5256(4) ? Sn1 Br1 . 2.6737(4) ? C1 H1A . .9600 ? C1 H1B . .9600 ? C1 H1C . .9600 ? C2 H2A . .9600 ? C2 H2B . .9600 ? C2 H2C . .9600 ? O1 C11 . 1.256(3) ? C11 N1 . 1.321(3) ? C11 C12 . 1.498(4) ? C12 C13 . 1.535(4) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.532(4) ? C13 H13A . .9700 ? C13 H13B . .9700 ? C14 N1 . 1.454(3) ? C14 H14A . .9700 ? C14 H14B . .9700 ? N1 C15 . 1.458(3) ? C15 H15A . .9600 ? C15 H15B . .9600 ? C15 H15C . .9600 ? _cod_database_code 2010666