#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2009026.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_2009026 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1634 _journal_page_last 1636 _publ_section_title ; Bis(\m-acetato){\m-2,6-bis[(2-hydroxybenzyl)(2-pyridylmethyl)aminomethyl]- 4-methylphenolato}diindium(III) nitrate dihydrate ; loop_ _publ_author_name 'Bortoluzzi, Adailton J.' 'Neves, Ademir' 'Vencato, Ivo' 'Zucco, Cesar' 'H\"orner, Manfredo' _chemical_formula_moiety 'C39 H39 In2 N4 O7 1+, N1 O3 1-, 2H2 O1' _chemical_formula_sum 'C39 H43 In2 N5 O12' _chemical_formula_structural ; [In~2~(BBPMP)(OAc)~2~](NO~3~).2H~2~O ; _chemical_formula_iupac '[In2 (C35 H33 N4 O3) (C2 H3 O2)2] NO3, 2H2O' _chemical_formula_weight 1003.42 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P b c n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 11.138(2) _cell_length_b 18.801(4) _cell_length_c 19.121(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4004.0(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.665 _diffrn_ambient_temperature 293(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 In1 .11400(3) .062095(17) .679136(16) .03262(14) Uani d . 1 . . In O10 .0000 .0020(2) .7500 .0317(10) Uani d S 1 . . O O20 .2359(3) .11846(19) .61957(19) .0471(9) Uani d . 1 . . O O41 -.0269(3) .1292(2) .6487(2) .0516(10) Uani d . 1 . . O O42 .1723(3) .11989(19) .77093(18) .0490(9) Uani d . 1 . . O N50 -.5000 -.1837(4) .7500 .108(4) Uani d SD 1 . . N O51 -.5000 -.2461(7) .7500 .291(9) Uiso d SD 1 . . O O52 -.4979(7) -.1538(3) .6940(3) .122(2) Uani d D 1 . . O O1W .1597(5) .2590(2) .5928(3) .0845(15) Uani d . 1 . . O H1WA .1932 .2170 .5977 .101 Uiso d R 1 . . H H1WB .1010 .2742 .6252 .101 Uiso d R 1 . . H N1 .2494(3) -.0265(2) .68877(18) .0316(9) Uani d . 1 . . N N32 .0495(4) -.0222(2) .60095(19) .0350(9) Uani d . 1 . . N C1 .2248(4) -.0675(3) .7543(2) .0362(11) Uani d . 1 . . C H1A .2895 -.1012 .7620 .043 Uiso calc R 1 . . H H1B .2233 -.0350 .7937 .043 Uiso calc R 1 . . H C2 .3704(4) .0070(3) .6961(2) .0387(12) Uani d . 1 . . C H2A .4283 -.0299 .7069 .046 Uiso calc R 1 . . H H2B .3684 .0396 .7353 .046 Uiso calc R 1 . . H C3 .2442(4) -.0726(3) .6260(2) .0380(12) Uani d . 1 . . C H3A .2735 -.1196 .6381 .046 Uiso calc R 1 . . H H3B .2970 -.0533 .5903 .046 Uiso calc R 1 . . H C11 .0000 -.0710(3) .7500 .0284(14) Uani d S 1 . . C C12 .1085(4) -.1070(2) .7515(2) .0335(10) Uani d . 1 . . C C13 .1054(5) -.1822(2) .7508(3) .0407(11) Uani d . 1 . . C H13 .1777 -.2070 .7509 .049 Uiso calc R 1 . . H C14 .0000 -.2202(4) .7500 .0402(17) Uani d S 1 . . C C17 .0000 -.3011(4) .7500 .071(3) Uani d S 1 . . C H17A -.0813 -.3181 .7495 .107 Uiso calc PR .50 . . H H17B .0399 -.3181 .7912 .107 Uiso calc PR .50 . . H H17C .0413 -.3181 .7092 .107 Uiso calc PR .50 . . H C21 .4138(4) .0475(3) .6314(3) .0398(12) Uani d . 1 . . C C22 .3473(5) .1005(3) .5994(3) .0408(12) Uani d . 1 . . C C23 .3993(5) .1385(3) .5443(3) .0529(14) Uani d . 1 . . C H23 .3566 .1750 .5229 .064 Uiso calc R 1 . . H C24 .5140(6) .1221(4) .5212(3) .0639(18) Uani d . 1 . . C H24 .5475 .1475 .4843 .077 Uiso calc R 1 . . H C25 .5782(6) .0689(4) .5521(3) .0628(17) Uani d . 1 . . C H25 .6551 .0581 .5365 .075 Uiso calc R 1 . . H C26 .5283(5) .0313(3) .6065(3) .0505(14) Uani d . 1 . . C H26 .5715 -.0054 .6270 .061 Uiso calc R 1 . . H C31 .1199(5) -.0791(3) .5965(2) .0376(12) Uani d . 1 . . C C33 -.0620(5) -.0246(3) .5743(3) .0456(13) Uani d . 1 . . C H33 -.1113 .0152 .5780 .055 Uiso calc R 1 . . H C34 -.1046(5) -.0843(4) .5419(3) .0592(16) Uani d . 1 . . C H34 -.1820 -.0848 .5237 .071 Uiso calc R 1 . . H C35 -.0334(6) -.1432(3) .5363(3) .0644(17) Uani d . 1 . . C H35 -.0616 -.1840 .5142 .077 Uiso calc R 1 . . H C36 .0812(6) -.1411(3) .5640(3) .0531(15) Uani d . 1 . . C H36 .1315 -.1804 .5610 .064 Uiso calc R 1 . . H C41 -.1283(5) .1450(3) .6746(3) .0437(13) Uani d . 1 . . C C42 -.2011(6) .1969(3) .6311(3) .0571(15) Uani d . 1 . . C H42A -.1550 .2115 .5911 .086 Uiso calc R 1 . . H H42B -.2207 .2378 .6589 .086 Uiso calc R 1 . . H H42C -.2737 .1743 .6157 .086 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 In1 .0341(2) .0289(2) .0348(2) -.00010(15) .00175(15) .00202(14) O10 .037(3) .024(2) .034(2) .000 .006(2) .000 O20 .042(2) .044(2) .056(2) .0008(17) .0089(18) .0114(18) O41 .047(2) .047(2) .061(2) .0152(18) .008(2) .0186(19) O42 .052(2) .048(2) .047(2) -.0103(18) .0033(19) -.0120(17) N50 .135(9) .029(5) .160(11) .000 .074(9) .000 O52 .140(6) .085(4) .140(6) .002(4) -.029(5) .018(4) O1W .101(4) .048(3) .104(4) .003(3) .012(3) .016(3) N1 .032(2) .031(2) .032(2) -.0016(16) .0024(17) -.0010(17) N32 .039(2) .038(2) .028(2) -.0025(19) -.0028(18) -.0015(18) C1 .034(3) .038(3) .036(3) .005(2) -.003(2) .005(2) C2 .029(3) .047(3) .040(3) -.002(2) -.003(2) -.003(2) C3 .040(3) .036(3) .038(3) .001(2) .003(2) -.005(2) C11 .037(4) .021(3) .028(3) .000 .001(3) .000 C12 .035(3) .033(2) .032(2) .003(2) .000(2) .004(2) C13 .045(3) .030(2) .047(3) .010(2) -.001(2) .006(2) C14 .050(5) .028(4) .042(4) .000 -.008(3) .000 C17 .082(7) .034(5) .097(7) .000 -.011(6) .000 C21 .037(3) .046(3) .036(3) -.010(2) -.001(2) -.002(2) C22 .040(3) .043(3) .039(3) -.011(2) .001(2) -.003(2) C23 .055(4) .052(3) .052(3) -.017(3) .002(3) .010(3) C24 .064(4) .072(4) .056(4) -.024(4) .017(3) .001(3) C25 .045(3) .081(5) .062(4) -.005(3) .017(3) .000(4) C26 .037(3) .067(4) .047(3) .000(3) .002(3) -.002(3) C31 .044(3) .042(3) .026(2) -.006(2) .000(2) -.002(2) C33 .046(3) .054(3) .037(3) -.002(3) -.007(2) .003(3) C34 .048(4) .080(4) .049(3) -.014(3) -.016(3) .005(3) C35 .076(5) .052(4) .065(4) -.008(3) -.018(4) -.011(3) C36 .061(4) .044(3) .055(3) -.001(3) -.010(3) -.013(3) C41 .049(3) .036(3) .046(3) .004(2) -.010(3) .001(2) C42 .058(4) .057(4) .056(3) .020(3) -.002(3) .012(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 In1 O20 . 2.065(3) yes In1 O41 . 2.096(4) yes In1 O42 . 2.164(3) yes In1 O10 . 2.173(2) yes In1 N1 . 2.254(4) yes In1 N32 . 2.294(4) yes O10 C11 . 1.372(7) ? O10 In1 3_556 2.173(2) ? O20 C22 . 1.342(6) ? O41 C41 . 1.269(6) ? O42 C41 3_556 1.245(6) ? N50 O51 . 1.174(11) ? N50 O52 3_456 1.210(6) ? N50 O52 . 1.210(6) ? N1 C3 . 1.483(6) ? N1 C2 . 1.494(6) ? N1 C1 . 1.497(6) ? N32 C31 . 1.328(6) ? N32 C33 . 1.344(6) ? C1 C12 . 1.493(6) ? C2 C21 . 1.531(7) ? C3 C31 . 1.500(7) ? C11 C12 3_556 1.385(5) ? C11 C12 . 1.385(5) ? C12 C13 . 1.415(6) ? C13 C14 . 1.374(6) ? C14 C13 3_556 1.374(6) ? C14 C17 . 1.521(10) ? C21 C22 . 1.386(7) ? C21 C26 . 1.394(7) ? C22 C23 . 1.398(7) ? C23 C24 . 1.387(8) ? C24 C25 . 1.364(9) ? C25 C26 . 1.375(8) ? C31 C36 . 1.389(7) ? C33 C34 . 1.366(8) ? C34 C35 . 1.367(9) ? C35 C36 . 1.383(8) ? C41 O42 3_556 1.245(6) ? C41 C42 . 1.517(7) ? _cod_database_code 2009026