#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011458.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_2011458 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e452 _journal_page_last e453 _publ_section_title ; cis-Dibromo-trans-dimethyl-cis-bis(N,N-dimethylacetamide)tin(IV) ; _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' 'Hirsch, Claudia' 'Preut, Hans' 'Mitchell, Terence Nigel' _chemical_formula_sum 'C10 H24 Br2 N2 O2 Sn' _chemical_formula_iupac '[Sn Br2 (C H3)2 (C4 H9 N O)2]' _chemical_formula_weight 482.83 _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 13.798(3) _cell_length_b 9.3350(19) _cell_length_c 13.729(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.42(3) _cell_angle_gamma 90.00 _cell_volume 1687.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.901 _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 .25081(2) .11729(3) .06699(2) .02993(13) Uani d . 1 . . Sn Br1 .11096(4) .24649(6) .13359(4) .04875(18) Uani d . 1 . . Br O1 .3783(2) -.0032(4) .0182(3) .0422(8) Uani d . 1 . . O C1 .3659(3) .1436(5) .2067(4) .0401(13) Uani d . 1 . . C H1A .3376 .1321 .2621 .060 Uiso calc R 1 . . H H1B .3948 .2377 .2095 .060 Uiso calc R 1 . . H H1C .4179 .0731 .2121 .060 Uiso calc R 1 . . H N1 .4003(4) -.2093(8) -.0510(7) .114(3) Uani d . 1 . . N Br2 .29303(4) .34828(5) -.02339(4) .04081(16) Uani d . 1 . . Br O2 .2289(2) -.1078(3) .1419(2) .0390(8) Uani d . 1 . . O C2 .1445(3) .0304(6) -.0644(4) .0449(13) Uani d . 1 . . C H2A .1664 -.0632 -.0777 .067 Uiso calc R 1 . . H H2B .1395 .0916 -.1219 .067 Uiso calc R 1 . . H H2C .0792 .0235 -.0532 .067 Uiso calc R 1 . . H N2 .1149(4) -.2757(7) .1400(5) .095(2) Uani d . 1 . . N C11 .3802(4) -.0921(8) -.0479(7) .081(3) Uani d . 1 . . C C12 .3473(4) -.0276(7) -.1691(5) .0632(17) Uani d . 1 . . C H12A .4037 -.0374 -.1960 .095 Uiso calc R 1 . . H H12B .3292 .0717 -.1689 .095 Uiso calc R 1 . . H H12C .2904 -.0807 -.2109 .095 Uiso calc R 1 . . H C13 .4375(4) -.2673(7) .0659(4) .0592(17) Uani d . 1 . . C H13A .5103 -.2738 .0887 .089 Uiso calc R 1 . . H H13B .4088 -.3602 .0691 .089 Uiso calc R 1 . . H H13C .4154 -.2021 .1090 .089 Uiso calc R 1 . . H C14 .4113(4) -.3119(6) -.1266(4) .0483(14) Uani d . 1 . . C H14A .3865 -.2704 -.1934 .072 Uiso calc R 1 . . H H14B .3731 -.3967 -.1233 .072 Uiso calc R 1 . . H H14C .4817 -.3363 -.1129 .072 Uiso calc R 1 . . H C21 .1598(5) -.1739(8) .1653(7) .094(3) Uani d . 1 . . C C22 .1237(4) -.1084(6) .2614(4) .0483(14) Uani d . 1 . . C H22A .0513 -.0966 .2401 .072 Uiso calc R 1 . . H H22B .1558 -.0173 .2815 .072 Uiso calc R 1 . . H H22C .1433 -.1734 .3181 .072 Uiso calc R 1 . . H C23 .0355(4) -.3579(5) .1615(4) .0443(13) Uani d . 1 . . C H23A .0175 -.3147 .2172 .066 Uiso calc R 1 . . H H23B .0590 -.4539 .1797 .066 Uiso calc R 1 . . H H23C -.0229 -.3600 .1021 .066 Uiso calc R 1 . . H C24 .1525(5) -.3455(6) .0460(4) .0560(16) Uani d . 1 . . C H24A .0976 -.3417 -.0165 .084 Uiso calc R 1 . . H H24B .1726 -.4433 .0618 .084 Uiso calc R 1 . . H H24C .2091 -.2918 .0383 .084 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 .0284(2) .0303(2) .0308(2) -.00073(13) .00845(14) -.00065(14) Br1 .0469(3) .0491(4) .0592(4) .0127(3) .0294(3) .0090(3) O1 .0372(19) .039(2) .051(2) .0032(16) .0138(16) -.0110(17) C1 .035(3) .046(3) .035(3) -.008(2) .005(2) -.004(2) N1 .055(4) .097(5) .209(9) -.037(4) .068(4) -.105(6) Br2 .0465(3) .0350(3) .0461(3) .0018(2) .0218(3) .0078(2) O2 .038(2) .034(2) .045(2) -.0086(16) .0137(16) .0033(16) C2 .036(3) .047(3) .046(3) -.008(2) .004(2) -.006(3) N2 .044(3) .094(5) .130(6) -.009(3) .002(3) .078(4) C11 .042(4) .053(5) .161(8) -.025(3) .049(4) -.047(5) C12 .061(4) .065(4) .061(4) .002(3) .014(3) .029(3) C13 .059(4) .088(5) .028(3) .010(3) .009(3) .012(3) C14 .046(3) .041(3) .060(4) -.005(3) .019(3) -.017(3) C21 .048(4) .061(5) .134(7) -.011(4) -.033(4) .065(5) C22 .057(3) .056(4) .036(3) .010(3) .021(3) -.015(3) C23 .041(3) .039(3) .055(4) -.009(2) .019(3) .001(3) C24 .068(4) .061(4) .043(3) .017(3) .021(3) -.019(3) 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 C1 . 2.107(4) y Sn1 C2 . 2.117(5) y Sn1 O1 . 2.348(3) y Sn1 O2 . 2.398(3) y Sn1 Br2 . 2.6385(7) y Sn1 Br1 . 2.6589(8) y O1 C11 . 1.236(8) ? C1 H1A . .9600 ? C1 H1B . .9600 ? C1 H1C . .9600 ? N1 C11 . 1.133(8) ? N1 C14 . 1.453(7) ? N1 C13 . 1.624(10) ? O2 C21 . 1.256(8) ? C2 H2A . .9600 ? C2 H2B . .9600 ? C2 H2C . .9600 ? N2 C21 . 1.130(8) ? N2 C23 . 1.439(7) ? N2 C24 . 1.662(9) ? C11 C12 . 1.698(10) ? C12 H12A . .9600 ? C12 H12B . .9600 ? C12 H12C . .9600 ? C13 H13A . .9600 ? C13 H13B . .9600 ? C13 H13C . .9600 ? C14 H14A . .9600 ? C14 H14B . .9600 ? C14 H14C . .9600 ? C21 C22 . 1.659(11) ? C22 H22A . .9600 ? C22 H22B . .9600 ? C22 H22C . .9600 ? C23 H23A . .9600 ? C23 H23B . .9600 ? C23 H23C . .9600 ? C24 H24A . .9600 ? C24 H24B . .9600 ? C24 H24C . .9600 ? _cod_database_code 2011458