data_2006127 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 545 _journal_page_last 546 _publ_section_title ; Aqua(p-chlorophenyl)diphenyl(N-phthaloylglycinato)tin(IV) ; loop_ _publ_author_name 'Lo, Kong Mun' 'Ng, Seik Weng' 'Kumar Das, V. G.' _chemical_formula_moiety '(C18 H14 Cl)(C10 H6 N O4)(H2 O) Sn]' _chemical_formula_sum 'C28 H22 Cl N O5 Sn' _chemical_formula_iupac '[Sn (C6 H5)2 (C6 H4 Cl1)(C10 H6 N1 O4)(H2 O1)]' _chemical_formula_weight 606.61 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 10.085(2) _cell_length_b 19.660(2) _cell_length_c 13.096(2) _cell_angle_alpha 90 _cell_angle_beta 96.683(8) _cell_angle_gamma 90 _cell_volume 2578.9(7) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.562 _diffrn_ambient_temperature 298 _refine_ls_R_factor_obs .0342 _refine_ls_wR_factor_obs .0830 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Sn1 .82751(2) .229510(10) .41699(2) .04120(10) Uani d . 1 . Sn Cl1 .7618(3) .0855(2) .8649(2) .0977(9) Uani d P .55 . Cl Cl1' .7830(5) .5647(2) .3937(4) .099(2) Uani d P .33 . Cl Cl1" 1.162(2) .0413(8) .1290(10) .126(6) Uani d P .13 . Cl O1 .6254(2) .2034(2) .3626(2) .0493(7) Uani d . 1 . O O2 .6251(3) .2394(2) .2021(2) .0576(8) Uani d . 1 . O O3 .4327(4) .0435(2) .2737(3) .0850(10) Uani d . 1 . O O4 .3109(3) .2371(2) .4275(3) .0716(9) Uani d . 1 . O O5 1.0505(3) .2520(2) .4981(3) .0578(9) Uani d . 1 . O H51 1.062(5) .257(3) .549(4) .06(2) Uiso d . 1 . H H52 1.135(7) .253(3) .459(5) .12(2) Uiso d . 1 . H N1 .3811(3) .1500(2) .3307(2) .0477(8) Uani d . 1 . N C1 .7973(4) .1812(2) .5583(3) .0421(9) Uani d . 1 . C C2 .8981(4) .1457(2) .6154(3) .0540(10) Uani d . 1 . C H2 .9807(4) .1416(2) .5910(3) .081 Uiso calc R 1 . H C3 .8786(5) .1160(2) .7083(4) .0670(10) Uani d . 1 . C H3 .9476(5) .0921(2) .7456(4) .101 Uiso calc R 1 . H C4 .7579(6) .1219(3) .7448(3) .074(2) Uani d . 1 . C H4 .7443 .1028 .8088 .050 Uiso d P .45 . H C5 .6549(5) .1562(3) .6896(4) .074(2) Uani d . 1 . C H5 .5725(5) .1596(3) .7146(4) .111 Uiso calc R 1 . H C6 .6743(4) .1857(2) .5962(3) .0570(10) Uani d . 1 . C H6 .6043(4) .2087(2) .5585(3) .085 Uiso calc R 1 . H C7 .8033(4) .3368(2) .4062(3) .0460(10) Uani d . 1 . C C8 .6786(5) .3664(2) .4099(3) .0600(10) Uani d . 1 . C H8 .6040(5) .3389(2) .4128(3) .089 Uiso calc R 1 . H C9 .6648(6) .4366(3) .4092(4) .080(2) Uani d . 1 . C H9 .5813(6) .4561(3) .4124(4) .120 Uiso calc R 1 . H C10 .7736(8) .4771(3) .4038(4) .088(2) Uani d . 1 . C H10 .7642 .5248 .4047 .050 Uiso d P .68 . H C11 .8962(7) .4495(3) .3977(4) .085(2) Uani d . 1 . C H11 .9691(7) .4775(3) .3914(4) .127 Uiso calc R 1 . H C12 .9117(5) .3798(2) .4008(4) .0650(10) Uani d . 1 . C H12 .9962(5) .3612(2) .3992(4) .097 Uiso calc R 1 . H C13 .9270(4) .1720(2) .3118(3) .0455(9) Uani d . 1 . C C14 .9886(4) .1112(2) .3434(4) .0590(10) Uani d . 1 . C H14 .9854(4) .0959(2) .4103(4) .089 Uiso calc R 1 . H C15 1.0544(5) .0734(3) .2765(4) .072(2) Uani d . 1 . C H15 1.0953(5) .0327(3) .2984(4) .108 Uiso calc R 1 . H C16 1.0599(6) .0948(3) .1795(5) .085(2) Uani d . 1 . C H16 1.1065 .0691 .1341 .050 Uiso d P .88 . H C17 .9988(7) .1540(3) .1457(5) .098(2) Uani d . 1 . C H17 1.0029(7) .1685(3) .0786(5) .147 Uiso calc R 1 . H C18 .9314(6) .1921(3) .2111(4) .0740(10) Uani d . 1 . C H18 .8883(6) .2319(3) .1873(4) .111 Uiso calc R 1 . H C19 .5709(4) .2125(2) .2710(3) .0420(9) Uani d . 1 . C C20 .4273(4) .1891(2) .2485(3) .0550(10) Uani d . 1 . C H20A .3704(4) .2287(2) .2355(3) .083 Uiso calc R 1 . H H20B .4185(4) .1617(2) .1865(3) .083 Uiso calc R 1 . H C21 .3932(4) .0790(2) .3373(4) .0570(10) Uani d . 1 . C C22 .3459(4) .0611(2) .4376(3) .0530(10) Uani d . 1 . C C23 .3335(5) -.0017(3) .4827(4) .0730(10) Uani d . 1 . C H23 .3550(5) -.0418(3) .4505(4) .109 Uiso calc R 1 . H C24 .2875(5) -.0022(3) .5785(5) .083(2) Uani d . 1 . C H24 .2778(5) -.0435(3) .6113(5) .124 Uiso calc R 1 . H C25 .2560(5) .0565(3) .6259(4) .077(2) Uani d . 1 . C H25 .2256(5) .0543(3) .6902(4) .116 Uiso calc R 1 . H C26 .2683(4) .1186(3) .5803(3) .0650(10) Uani d . 1 . C H26 .2470(4) .1586(3) .6125(3) .098 Uiso calc R 1 . H C27 .3137(4) .1194(2) .4847(3) .0472(9) Uani d . 1 . C C28 .3332(4) .1773(2) .4155(3) .0500(10) Uani d . 1 . C 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 .0394(2) .0500(2) .03440(10) -.00140(10) .00450(10) .00270(10) Cl1 .107(2) .124(2) .065(2) .014(2) .0210(10) .035(2) Cl1' .102(3) .037(2) .146(4) .008(2) -.043(3) -.010(2) Cl1" .140(10) .120(10) .130(10) .040(10) .070(10) -.010(10) O1 .041(2) .070(2) .0350(10) -.0080(10) -.0020(10) .0090(10) O2 .046(2) .083(2) .043(2) -.008(2) .0050(10) .019(2) O3 .106(3) .073(2) .079(2) .011(2) .026(2) -.017(2) O4 .085(3) .052(2) .081(2) .007(2) .024(2) .001(2) O5 .043(2) .088(3) .042(2) -.002(2) .000(2) -.008(2) N1 .042(2) .054(2) .046(2) -.006(2) .004(2) .005(2) C1 .048(2) .045(2) .033(2) -.001(2) .002(2) .001(2) C2 .053(3) .056(3) .049(2) .001(2) -.008(2) .005(2) C3 .088(4) .056(3) .053(3) .005(3) -.016(3) .009(2) C4 .115(5) .070(3) .037(2) .001(3) .005(3) .010(2) C5 .075(3) .097(4) .055(3) .006(3) .027(3) .010(3) C6 .058(3) .068(3) .044(2) .010(2) .007(2) .008(2) C7 .054(3) .050(2) .034(2) .002(2) .007(2) .001(2) C8 .063(3) .067(3) .048(2) .005(2) .002(2) -.002(2) C9 .101(4) .071(4) .063(3) .030(3) -.008(3) -.010(3) C10 .134(5) .047(3) .074(4) -.006(4) -.022(4) -.006(3) C11 .104(5) .066(4) .080(4) -.019(3) -.009(3) .005(3) C12 .068(3) .060(3) .065(3) -.012(2) .008(2) .005(2) C13 .042(2) .048(2) .047(2) -.007(2) .005(2) -.006(2) C14 .057(3) .058(3) .060(3) -.001(2) -.004(2) -.007(2) C15 .057(3) .062(3) .094(4) .010(2) -.008(3) -.027(3) C16 .079(4) .086(4) .098(4) -.002(3) .040(3) -.036(4) C17 .147(6) .079(4) .081(4) .013(4) .063(4) .000(3) C18 .100(4) .066(3) .064(3) .008(3) .038(3) .005(3) C19 .039(2) .049(2) .038(2) .001(2) .002(2) .002(2) C20 .045(2) .074(3) .046(2) -.010(2) .002(2) .013(2) C21 .046(2) .056(3) .066(3) -.005(2) .003(2) -.008(2) C22 .044(2) .055(3) .057(3) -.007(2) .000(2) .009(2) C23 .070(3) .058(3) .089(4) -.007(3) .003(3) .013(3) C24 .061(3) .092(4) .094(4) -.012(3) .003(3) .043(4) C25 .059(3) .111(5) .062(3) -.009(3) .004(2) .030(3) C26 .047(3) .095(4) .055(3) .001(2) .010(2) .008(3) C27 .036(2) .055(2) .050(2) -.005(2) .004(2) .004(2) C28 .041(2) .055(3) .052(2) -.005(2) .006(2) .002(2) 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 . 2.134(4) yes Sn1 C7 . 2.126(4) yes Sn1 C13 . 2.123(4) yes Sn1 O1 . 2.142(3) yes Sn1 O5 . 2.413(3) yes Cl1 C4 . 1.724(5) no Cl1' C10 . 1.729(6) no Cl1" C16 . 1.660(10) no O1 C19 . 1.273(4) no O2 C19 . 1.228(4) no O3 C21 . 1.190(5) no O4 C28 . 1.210(5) no N1 C28 . 1.372(5) no N1 C21 . 1.403(5) no N1 C20 . 1.443(5) no C1 C2 . 1.379(5) no C1 C6 . 1.391(5) no C2 C3 . 1.384(6) no C3 C4 . 1.363(7) no C4 C5 . 1.372(7) no C5 C6 . 1.388(6) no C7 C12 . 1.390(6) no C7 C8 . 1.392(6) no C8 C9 . 1.388(7) no C9 C10 . 1.364(8) no C10 C11 . 1.361(9) no C11 C12 . 1.380(7) no C13 C18 . 1.383(6) no C13 C14 . 1.387(6) no C14 C15 . 1.378(6) no C15 C16 . 1.346(8) no C16 C17 . 1.365(8) no C17 C18 . 1.376(7) no C19 C20 . 1.515(5) no C21 C22 . 1.490(6) no C22 C27 . 1.360(6) no C22 C23 . 1.381(6) no C23 C24 . 1.387(7) no C24 C25 . 1.365(8) no C25 C26 . 1.371(7) no C26 C27 . 1.382(6) no C27 C28 . 1.483(6) no O5 O2 4_666 2.695(4) yes O5 O4 . 2.900(5) yes