#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006642.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_2006642 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1574 _journal_page_last 1576 _publ_section_title ; (Ketoprofenato)trimethyltin(IV) ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Tahir, M. Nawaz' '\"Ulk\"u, Din\,cer' 'Ali, Saqib' 'Masood, Tariq' 'Danish, Mohammad' 'Mazhar, Mohammad' _chemical_formula_moiety 'C19 H22 O3 Sn' _chemical_formula_sum 'C19 H22 O3 Sn' _chemical_formula_iupac '[Sn (C H3)3 (C16 H13 O3)]' _chemical_formula_weight 417.075 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,-z+1/2' '-x,-y,-z' 'x,-y,z+1/2' 'x+1/2,y+1/2,z' '-x+1/2,y+1/2,-z+1/2' '-x+1/2,-y+1/2,-z' 'x+1/2,-y+1/2,z+1/2' _cell_length_a 12.4924(2) _cell_length_b 9.8064(2) _cell_length_c 30.4234(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.944(5) _cell_angle_gamma 90.00 _cell_volume 3681.5(2) _cell_formula_units_Z 8 _cell_measurement_temperature 295 _exptl_crystal_density_diffrn 1.5048 _refine_ls_R_factor_obs .029 _refine_ls_wR_factor_obs .046 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_calc_attached_atom _atom_site_type_symbol Sn .28595(2) .13936(3) .231080(10) .04000(10) Ueq . . Sn O1 .3201(3) .2915(3) .18270(10) .0481(12) Ueq . . O O2 .2523(3) .4523(4) .22120(10) .0539(12) Ueq . . O O3 -.0315(4) .3205(4) .0744(2) .0952(19) Ueq . . O C1 .2973(4) .4161(5) .1890(2) .0428(14) Ueq . . C C2 .3278(4) .5202(5) .1566(2) .0480(14) Ueq . . C C3 .4100(4) .4692(6) .1287(2) .0580(16) Ueq . . C C4 .2258(4) .5720(5) .1268(2) .0416(12) Ueq . . C C5 .2226(4) .7052(5) .1111(2) .0456(14) Ueq . . C C6 .1318(4) .7551(5) .0846(2) .0529(16) Ueq . . C C7 .0429(4) .6734(5) .0726(2) .0503(14) Ueq . . C C8 .0447(4) .5390(5) .0867(2) .0436(14) Ueq . . C C9 .1364(4) .4901(5) .1141(2) .0455(14) Ueq . . C C10 -.0461(4) .4434(5) .0720(2) .0564(18) Ueq . . C C11 -.1552(4) .4973(5) .0519(2) .0485(14) Ueq . . C C12 -.2040(4) .6016(6) .0721(2) .0561(17) Ueq . . C C13 -.3073(5) .6423(6) .0537(3) .079(2) Ueq . . C C14 -.3591(5) .5815(7) .0156(3) .092(2) Ueq . . C C15 -.3101(6) .4794(8) -.0042(2) .085(2) Ueq . . C C16 -.2090(5) .4357(7) .0145(2) .0684(19) Ueq . . C C17 .1162(4) .1607(7) .2154(2) .069(2) Ueq . . C C18 .3587(5) -.0130(5) .1969(2) .0637(17) Ueq . . C C19 .3829(4) .2302(5) .2866(2) .0460(16) Ueq . . C H2 .356 .596 .173 .0621 Ueq . . H H5 .284 .762 .119 .0570 Ueq . . H H6 .130 .847 .075 .0684 Ueq . . H H7 -.020 .708 .054 .0608 Ueq . . H H9 .138 .398 .124 .0570 Ueq . . H H12 -.167 .642 .099 .0760 Ueq . . H H13 -.341 .714 .067 .1013 Ueq . . H H14 -.429 .613 .003 .1191 Ueq . . H H15 -.348 .437 -.030 .1127 Ueq . . H H16 -.175 .362 .002 .0874 Ueq . . H H31 .432 .544 .108 .0798 Ueq . . H H32 .475 .419 .151 .0798 Ueq . . H H33 .372 .404 .103 .0798 Ueq . . H H171 .084 .072 .217 .0861 Ueq . . H H172 .103 .197 .190 .0861 Ueq . . H H173 .085 .231 .231 .0861 Ueq . . H H181 .381 -.065 .215 .0798 Ueq . . H H182 .306 -.058 .174 .0798 Ueq . . H H183 .411 .020 .184 .0798 Ueq . . H H191 .415 .163 .306 .0570 Ueq . . H H192 .428 .271 .275 .0570 Ueq . . H H193 .341 .295 .304 .0570 Ueq . . 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 _atom_site_aniso_type_symbol Sn .04130(10) .03210(10) .0476(2) -.00190(10) .01040(10) -.00360(10) Sn O1 .057(2) .033(2) .057(2) .0020(10) .0170(10) .0000(10) O O2 .072(2) .041(2) .052(2) -.010(2) .020(2) -.003(2) O O3 .057(2) .036(2) .186(5) .004(2) -.002(3) -.011(3) O C1 .043(2) .037(2) .047(3) .001(2) .003(2) .000(2) C C2 .050(2) .037(2) .055(3) -.004(2) .002(2) .001(2) C C3 .048(2) .066(3) .061(3) .002(3) .012(2) .016(3) C C4 .049(2) .035(2) .042(2) .000(2) .011(2) .004(2) C C5 .052(2) .037(2) .049(3) -.005(2) .012(2) .005(2) C C6 .062(3) .034(2) .065(3) .003(2) .017(2) .016(2) C C7 .052(2) .042(2) .058(3) .008(2) .012(2) .012(2) C C8 .046(2) .036(2) .050(3) .004(2) .011(2) .001(2) C C9 .051(2) .030(2) .056(3) .003(2) .010(2) .006(2) C C10 .049(3) .037(2) .083(4) .004(2) .010(3) -.002(3) C C11 .044(2) .043(2) .059(3) -.001(2) .010(2) .000(2) C C12 .055(3) .047(3) .066(3) .004(2) .008(2) -.001(3) C C13 .056(3) .051(3) .130(6) .013(3) .014(3) .015(3) C C14 .057(3) .089(4) .118(5) -.006(3) -.021(3) .054(4) C C15 .085(4) .111(5) .052(3) -.026(4) -.015(3) .022(3) C C16 .069(3) .077(4) .062(3) -.012(3) .019(3) -.010(3) C C17 .048(3) .068(4) .089(4) -.004(3) .004(3) .013(3) C C18 .092(3) .040(3) .067(3) .000(3) .037(2) -.007(2) C C19 .046(2) .048(3) .044(3) -.003(2) .007(2) .002(2) C loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Sn O1 . . 2.184(3) yes Sn O2 . 6_545 2.433(4) yes Sn C17 . . 2.110(5) yes Sn C18 . . 2.106(6) yes Sn C19 . . 2.116(5) yes O1 C1 . . 1.276(6) yes O2 C1 . . 1.255(6) yes O3 C10 . . 1.219(6) no C1 C2 . . 1.508(7) no C2 C3 . . 1.515(8) no C2 C4 . . 1.531(6) no C2 H2 . . .939 no C3 H31 . . 1.043 no C3 H32 . . 1.085 no C3 H33 . . 1.063 no C4 C5 . . 1.389(7) no C4 C9 . . 1.381(6) no C5 C6 . . 1.376(7) no C5 H5 . . .95 no C6 C7 . . 1.373(7) no C6 H6 . . .95 no C7 C8 . . 1.386(7) no C7 H7 . . .95 no C8 C9 . . 1.392(6) no C8 C10 . . 1.487(7) no C9 H9 . . .95 no C10 C11 . . 1.500(7) no C11 C12 . . 1.383(8) no C11 C16 . . 1.367(8) no C12 C13 . . 1.384(8) no C12 H12 . . .95 no C13 C14 . . 1.370(10) no C13 H13 . . .95 no C14 C15 . . 1.360(10) no C14 H14 . . .95 no C15 C16 . . 1.371(9) no C15 H15 . . .95 no C16 H16 . . .95 no C17 H171 . . .965 no C17 H172 . . .845 no C17 H173 . . .947 no C18 H181 . . .761 no C18 H182 . . .974 no C18 H183 . . .873 no C19 H191 . . .928 no C19 H192 . . .825 no C19 H193 . . 1.028 no _cod_database_code 2006642