#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/05/2010593.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_2010593 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 159 _journal_page_last 160 _publ_section_title ; Tetrabutylbis(N-phthaloylglycinato)distannoxane dimer ; loop_ _publ_author_name 'Parvez, Masood' 'Anwar, Saeed' 'Badshah, Amin' 'Ahmad, Bashir' 'Majeed, Abdul' 'Ashfaq, Muhammad' _chemical_name_common ; Tetrabutylbis(N-phthaloylglycinato)distannoxane dimer ; _chemical_formula_moiety '[Sn4 (C4 H9)8 (C10 H6 N O4)4 O2]' _chemical_formula_sum 'C72 H96 N4 O18 Sn4' _chemical_formula_structural 'C72 H96 N4 O18 Sn4' _chemical_formula_analytical 'C72 H96 N4 O18 Sn4' _chemical_formula_weight 1780.28 _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 13.344(5) _cell_length_b 14.393(4) _cell_length_c 11.683(2) _cell_angle_alpha 93.51(3) _cell_angle_beta 110.00(2) _cell_angle_gamma 64.19(2) _cell_volume 1888.0(10) _cell_formula_units_Z 1 _cell_measurement_temperature 170(2) _exptl_crystal_density_diffrn 1.566 _diffrn_ambient_temperature 170(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 .94759(3) .05335(2) .35757(3) .02554(8) Uani d . 1 . . Sn Sn2 .91653(3) .24001(2) .58348(3) .02609(8) Uani d . 1 . . Sn O1 .9698(2) .0895(2) .5458(2) .0254(6) Uani d . 1 . . O O2 .9544(3) -.0213(3) .1785(3) .0416(9) Uani d . 1 . . O O3 .9887(3) -.1862(2) .2085(3) .0373(8) Uani d . 1 . . O O4 1.0688(3) -.2861(3) -.0803(3) .0464(9) Uani d . 1 . . O O5 .7225(3) -.1540(3) -.0022(4) .0590(11) Uani d . 1 . . O O6 .8493(3) .2611(2) .3860(3) .0306(7) Uani d . 1 . . O O7 .7614(3) .4291(2) .4112(3) .0361(8) Uani d . 1 . . O O8 .4710(3) .4576(3) .1640(4) .0536(10) Uani d . 1 . . O O9 .7490(3) .5585(3) .1550(3) .0498(10) Uani d . 1 . . O N1 .8978(4) -.1982(3) -.0366(3) .0358(9) Uani d . 1 . . N N2 .6308(3) .4823(3) .1645(3) .0338(9) Uani d . 1 . . N C1 .9565(4) -.1065(4) .1427(4) .0314(11) Uani d . 1 . . C C2 .9137(5) -.1071(4) .0049(4) .0397(12) Uani d . 1 . . C H2A .8387 -.0461 -.0306 .072(3) Uiso calc R 1 . . H H2B .9707 -.1021 -.0254 .072(3) Uiso calc R 1 . . H C3 .9771(4) -.2808(4) -.0762(4) .0317(11) Uani d . 1 . . C C4 .9253(4) -.3557(4) -.1083(4) .0327(10) Uani d . 1 . . C C5 .9661(4) -.4510(4) -.1543(4) .0408(12) Uani d . 1 . . C H5 1.0356 -.4774 -.1725 .072(3) Uiso calc R 1 . . H C6 .8987(5) -.5045(4) -.1719(5) .0481(14) Uani d . 1 . . C H6 .9243 -.5688 -.2019 .072(3) Uiso calc R 1 . . H C7 .7949(5) -.4666(4) -.1468(5) .0481(14) Uani d . 1 . . C H7 .7526 -.5057 -.1596 .072(3) Uiso calc R 1 . . H C8 .7533(4) -.3709(4) -.1024(4) .0418(12) Uani d . 1 . . C H8 .6830 -.3443 -.0859 .072(3) Uiso calc R 1 . . H C9 .8194(4) -.3166(4) -.0839(4) .0338(11) Uani d . 1 . . C C10 .8015(4) -.2145(4) -.0353(4) .0398(12) Uani d . 1 . . C C11 1.0824(4) .0887(3) .3441(4) .0352(11) Uani d . 1 . . C H11A 1.0518 .1304 .2670 .072(3) Uiso calc R 1 . . H H11B 1.1003 .1302 .4094 .072(3) Uiso calc R 1 . . H C12 1.1969(4) -.0058(4) .3515(5) .0413(12) Uani d . 1 . . C H12A 1.1811 -.0436 .2812 .072(3) Uiso calc R 1 . . H H12B 1.2237 -.0512 .4246 .072(3) Uiso calc R 1 . . H C13 1.2955(5) .0219(5) .3545(6) .0587(16) Uani d . 1 . . C H13A 1.2705 .0641 .2793 .072(3) Uiso calc R 1 . . H H13B 1.3085 .0629 .4221 .072(3) Uiso calc R 1 . . H C14 1.4115(6) -.0730(5) .3687(7) .083(2) Uani d . 1 . . C H14A 1.4714 -.0515 .3734 .072(3) Uiso calc R 1 . . H H14B 1.4005 -.1117 .2995 .072(3) Uiso calc R 1 . . H H14C 1.4361 -.1157 .4423 .072(3) Uiso calc R 1 . . H C15 .7621(4) .0991(4) .2888(4) .0364(11) Uani d . 1 . . C H15A .7276 .1437 .3443 .072(3) Uiso calc R 1 . . H H15B .7281 .1402 .2105 .072(3) Uiso calc R 1 . . H C16 .7249(5) .0119(4) .2713(5) .0477(14) Uani d . 1 . . C H16A .7574 -.0290 .3494 .072(3) Uiso calc R 1 . . H H16B .7589 -.0330 .2157 .072(3) Uiso calc R 1 . . H C17 .5915(5) .0493(5) .2212(6) .0597(17) Uani d D 1 . . C H17A .5624 .0833 .1395 .072(3) Uiso calc R 1 A 1 H H17B .5773 -.0118 .2121 .072(3) Uiso calc R 1 A 1 H C18 .5183(8) .1176(8) .2847(10) .068(3) Uani d PD .603(7) B 1 C H18A .4379 .1275 .2445 .072(3) Uiso calc PR .603(7) B 1 H H18B .5208 .1833 .2846 .072(3) Uiso calc PR .603(7) B 1 H H18C .5470 .0880 .3676 .072(3) Uiso calc PR .603(7) B 1 H C18' .5397(13) -.0238(10) .1779(15) .068(3) Uani d PD .397(7) B 2 C H18D .4547 .0126 .1541 .072(3) Uiso calc PR .397(7) B 2 H H18E .5701 -.0776 .2425 .072(3) Uiso calc PR .397(7) B 2 H H18F .5604 -.0540 .1088 .072(3) Uiso calc PR .397(7) B 2 H C19 .7794(4) .3595(3) .3447(4) .0268(9) Uani d . 1 . . C C20 .7220(4) .3768(3) .2062(4) .0355(11) Uani d . 1 . . C H20A .7825 .3620 .1705 .072(3) Uiso calc R 1 . . H H20B .6871 .3291 .1783 .072(3) Uiso calc R 1 . . H C21 .5119(4) .5140(4) .1502(4) .0346(11) Uani d . 1 . . C C22 .4516(4) .6287(4) .1147(4) .0355(11) Uani d . 1 . . C C23 .3341(5) .6978(4) .0856(5) .0461(13) Uani d . 1 . . C H23 .2777 .6768 .0868 .072(3) Uiso calc R 1 . . H C24 .3033(5) .8003(5) .0543(5) .0569(16) Uani d . 1 . . C H24 .2245 .8492 .0349 .072(3) Uiso calc R 1 . . H C25 .3859(5) .8322(4) .0509(5) .0543(16) Uani d . 1 . . C H25 .3621 .9018 .0295 .072(3) Uiso calc R 1 . . H C26 .5048(5) .7612(4) .0793(5) .0506(15) Uani d . 1 . . C H26 .5611 .7819 .0767 .072(3) Uiso calc R 1 . . H C27 .5362(4) .6580(4) .1118(4) .0360(11) Uani d . 1 . . C C28 .6536(4) .5651(4) .1452(4) .0359(11) Uani d . 1 . . C C29 .7561(4) .2969(4) .6231(4) .0337(11) Uani d . 1 . . C H29A .7682 .2492 .6870 .072(3) Uiso calc R 1 . . H H29B .7434 .3629 .6563 .072(3) Uiso calc R 1 . . H C30 .6425(4) .3125(4) .5176(4) .0379(12) Uani d . 1 . . C H30A .6514 .2458 .4884 .072(3) Uiso calc R 1 . . H H30B .6321 .3566 .4508 .072(3) Uiso calc R 1 . . H C31 .5310(4) .3609(4) .5518(5) .0419(12) Uani d . 1 . . C H31A .5382 .3145 .6141 .072(3) Uiso calc R 1 . . H H31B .5244 .4255 .5862 .072(3) Uiso calc R 1 . . H C32 .4189(5) .3822(5) .4423(5) .0556(16) Uani d . 1 . . C H32A .3506 .4179 .4662 .072(3) Uiso calc R 1 . . H H32B .4212 .3177 .4133 .072(3) Uiso calc R 1 . . H H32C .4141 .4244 .3783 .072(3) Uiso calc R 1 . . H C33 1.0537(5) .2873(4) .6139(5) .0411(12) Uani d . 1 . . C H33A 1.0491 .3338 .6776 .072(3) Uiso calc R 1 . . H H33B 1.1292 .2261 .6465 .072(3) Uiso calc R 1 . . H C34 1.0572(5) .3400(4) .5082(5) .0499(14) Uani d . 1 . . C H34A .9838 .4033 .4766 .072(3) Uiso calc R 1 . . H H34B 1.0615 .2948 .4432 .072(3) Uiso calc R 1 . . H C35 1.1615(5) .3667(5) .5433(6) .0598(17) Uani d . 1 . . C H35A 1.1541 .4056 .4735 .072(3) Uiso calc R 1 . . H H35B 1.1574 .4113 .6089 .072(3) Uiso calc R 1 . . H C36 1.2790(6) .2758(6) .5833(8) .106(3) Uani d . 1 . . C H36A 1.3402 .2987 .6096 .072(3) Uiso calc R 1 . . H H36B 1.2873 .2346 .5163 .072(3) Uiso calc R 1 . . H H36C 1.2860 .2348 .6500 .072(3) 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 .02915(19) .02383(18) .01993(16) -.00987(14) .00648(14) -.00060(12) Sn2 .02808(18) .02088(17) .02653(17) -.00905(14) .00917(14) -.00513(13) O1 .0280(16) .0200(15) .0229(15) -.0067(13) .0080(13) -.0023(12) O2 .064(2) .036(2) .0293(18) -.0248(18) .0191(17) -.0125(15) O3 .047(2) .0347(19) .0232(16) -.0166(16) .0056(15) -.0023(14) O4 .042(2) .050(2) .056(2) -.0230(19) .0264(19) -.0170(18) O5 .039(2) .066(3) .058(3) -.009(2) .023(2) -.024(2) O6 .0332(18) .0251(16) .0260(16) -.0077(14) .0081(14) .0006(13) O7 .043(2) .0253(17) .0365(18) -.0120(15) .0145(16) -.0034(14) O8 .048(2) .051(2) .063(3) -.022(2) .019(2) -.002(2) O9 .039(2) .050(2) .061(3) -.0157(18) .0213(19) .0044(19) N1 .038(2) .037(2) .027(2) -.0126(19) .0098(18) -.0093(17) N2 .031(2) .030(2) .031(2) -.0070(18) .0069(18) .0091(17) C1 .026(2) .042(3) .021(2) -.012(2) .0071(19) -.005(2) C2 .052(3) .032(3) .023(2) -.014(2) .007(2) -.005(2) C3 .036(3) .030(3) .023(2) -.011(2) .009(2) -.0037(19) C4 .033(3) .036(3) .027(2) -.014(2) .010(2) -.007(2) C5 .036(3) .038(3) .041(3) -.011(2) .012(2) -.010(2) C6 .057(4) .043(3) .047(3) -.027(3) .018(3) -.018(3) C7 .055(4) .049(3) .045(3) -.031(3) .013(3) -.008(3) C8 .029(3) .056(3) .035(3) -.018(3) .006(2) -.004(2) C9 .029(3) .039(3) .028(2) -.011(2) .007(2) -.003(2) C10 .033(3) .048(3) .025(2) -.011(2) .005(2) -.007(2) C11 .042(3) .027(2) .041(3) -.016(2) .018(2) -.002(2) C12 .042(3) .032(3) .055(3) -.017(2) .023(3) -.005(2) C13 .043(3) .058(4) .073(4) -.017(3) .023(3) -.001(3) C14 .056(4) .086(6) .109(6) -.030(4) .033(4) -.009(5) C15 .027(2) .038(3) .033(3) -.009(2) .004(2) .000(2) C16 .036(3) .055(4) .053(3) -.024(3) .014(3) -.016(3) C17 .039(3) .078(5) .058(4) -.030(3) .003(3) .011(3) C18 .039(5) .067(6) .087(7) -.024(5) .012(5) -.012(5) C18' .039(5) .067(6) .087(7) -.024(5) .012(5) -.012(5) C19 .027(2) .020(2) .031(2) -.0077(18) .011(2) .0006(18) C20 .042(3) .026(2) .030(2) -.007(2) .013(2) .0037(19) C21 .030(3) .039(3) .026(2) -.009(2) .007(2) .001(2) C22 .033(3) .040(3) .024(2) -.009(2) .007(2) .000(2) C23 .038(3) .050(3) .036(3) -.010(3) .009(2) -.003(2) C24 .039(3) .047(4) .050(4) .005(3) .008(3) -.005(3) C25 .060(4) .030(3) .049(3) .000(3) .018(3) .004(2) C26 .059(4) .044(3) .043(3) -.015(3) .021(3) -.001(3) C27 .032(3) .034(3) .029(2) -.006(2) .005(2) .003(2) C28 .035(3) .036(3) .032(3) -.011(2) .011(2) .005(2) C29 .037(3) .033(3) .032(3) -.013(2) .017(2) -.007(2) C30 .033(3) .044(3) .035(3) -.013(2) .015(2) -.007(2) C31 .034(3) .045(3) .051(3) -.017(2) .021(3) -.011(2) C32 .036(3) .063(4) .061(4) -.016(3) .016(3) .001(3) C33 .042(3) .043(3) .046(3) -.027(3) .014(2) -.009(2) C34 .054(4) .039(3) .064(4) -.025(3) .021(3) -.001(3) C35 .059(4) .057(4) .075(4) -.039(3) .018(3) .001(3) C36 .059(5) .098(7) .170(9) -.033(5) .049(6) .020(6) 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 C11 . 2.125(5) y Sn1 C15 . 2.120(5) y Sn1 O1 2_756 2.043(3) y Sn1 O1 . 2.178(3) y Sn1 O2 . 2.304(3) y Sn1 O6 . 2.746(3) n Sn2 C33 . 2.133(5) y Sn2 C29 . 2.138(4) y Sn2 O1 . 2.037(3) y Sn2 O3 2_756 2.320(3) y Sn2 O6 . 2.157(3) y O1 Sn1 2_756 2.043(3) n O2 C1 . 1.263(5) n O3 C1 . 1.243(5) n O3 Sn2 2_756 2.320(3) n O4 C3 . 1.211(5) n O5 C10 . 1.208(6) n O6 C19 . 1.317(5) n O7 C19 . 1.220(5) n O8 C21 . 1.203(6) n O9 C28 . 1.200(5) n N1 C3 . 1.385(6) n N1 C10 . 1.409(6) n N1 C2 . 1.446(6) n N2 C21 . 1.397(6) n N2 C28 . 1.400(6) n N2 C20 . 1.450(5) n C1 C2 . 1.514(6) n C3 C4 . 1.483(6) n C4 C5 . 1.388(6) n C4 C9 . 1.400(6) n C5 C6 . 1.380(7) n C6 C7 . 1.379(7) n C7 C8 . 1.385(7) n C8 C9 . 1.372(7) n C9 C10 . 1.491(7) n C11 C12 . 1.519(6) n C12 C13 . 1.521(7) n C13 C14 . 1.516(8) n C15 C16 . 1.518(7) n C16 C17 . 1.515(7) n C17 C18 . 1.428(8) n C17 C18' . 1.473(9) n C19 C20 . 1.517(6) n C21 C22 . 1.498(7) n C22 C23 . 1.372(7) n C22 C27 . 1.376(7) n C23 C24 . 1.383(8) n C24 C25 . 1.379(8) n C25 C26 . 1.393(7) n C26 C27 . 1.395(7) n C27 C28 . 1.489(6) n C29 C30 . 1.525(6) n C30 C31 . 1.527(6) n C31 C32 . 1.519(7) n C33 C34 . 1.513(7) n C34 C35 . 1.520(7) n C35 C36 . 1.475(8) n _cod_database_code 2010593