#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/72/2007211.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_2007211 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 601 _journal_page_last 603 _publ_section_title ; A Dinuclear Indium(III) Complex with Two Pyrazolate Bridging Ligands ; _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 'Ward, Michael D.' 'Mann, Karen L. V.' 'Jeffery, John C.' 'McCleverty, Jon A.' _chemical_formula_moiety '[In2 Cl4 (C8 H6 N3 )2 (C3 H7 N O )2 ] , 2C3 H7 N O' _chemical_formula_sum 'C28 H40 Cl4 In2 N10 O4' _chemical_formula_weight 952.14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz '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, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 19.639(3) _cell_length_b 13.143(2) _cell_length_c 15.1992(14) _cell_angle_alpha 90.00 _cell_angle_beta 101.845(13) _cell_angle_gamma 90.00 _cell_volume 3839.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.647 _diffrn_ambient_temperature 173(2) _refine_ls_R_factor_obs .0275 _refine_ls_wR_factor_obs .0643 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 In1 .482967(10) .159116(14) .011166(12) .01697(7) Uani d . 1 . In Cl2 .37150(4) .16316(6) -.09772(5) .0286(2) Uani d . 1 . Cl O31 .58865(11) .15584(15) .09960(13) .0286(5) Uani d . 1 . O N21 .53069(12) .2721(2) -.07367(15) .0212(5) Uani d . 1 . N N11 .53585(12) .0672(2) -.07778(14) .0177(5) Uani d . 1 . N C23 .5884(2) .2906(2) -.1969(2) .0253(7) Uani d . 1 . C H23 .6102(2) .2601(2) -.2407(2) .030 Uiso calc R 1 . H C15 .56259(15) .1192(2) -.1386(2) .0191(6) Uani d . 1 . C C25 .5525(2) .4378(2) -.1263(2) .0301(7) Uani d . 1 . C H25 .5487(2) .5095(2) -.1213(2) .036 Uiso calc R 1 . H C22 .56095(15) .2305(2) -.1373(2) .0204(6) Uani d . 1 . C C26 .5271(2) .3740(2) -.0689(2) .0268(7) Uani d . 1 . C H26 .5062(2) .4033(2) -.0238(2) .032 Uiso calc R 1 . H C24 .5836(2) .3957(2) -.1914(2) .0287(7) Uani d . 1 . C H24 .6014(2) .4381(2) -.2319(2) .034 Uiso calc R 1 . H O41 .1312(2) .9647(2) .1422(2) .0588(8) Uani d . 1 . O C42 .1551(2) 1.0223(3) .0949(2) .0423(9) Uani d . 1 . C H42 .1393(2) 1.0907(3) .0920(2) .051 Uiso calc R 1 . H N43 .20180(15) .9980(2) .0463(2) .0405(7) Uani d . 1 . N C44 .2266(2) .8933(3) .0449(3) .0572(11) Uani d . 1 . C H44A .2605(2) .8889(3) .0059(3) .086 Uiso calc R 1 . H H44B .1872(2) .8483(3) .0218(3) .086 Uiso calc R 1 . H H44C .2486(2) .8724(3) .1060(3) .086 Uiso calc R 1 . H C45 .2267(2) 1.0732(4) -.0100(3) .0710(14) Uani d . 1 . C H45A .2606(2) 1.0416(4) -.0406(3) .107 Uiso calc R 1 . H H45B .2488(2) 1.1296(4) .0276(3) .107 Uiso calc R 1 . H H45C .1874(2) 1.0992(4) -.0548(3) .107 Uiso calc R 1 . H Cl1 .44841(4) .29043(5) .10723(5) .0307(2) Uani d . 1 . Cl C14 .5889(2) .0521(2) -.1939(2) .0280(7) Uani d . 1 . C H14 .6108(2) .0679(2) -.2424(2) .034 Uiso calc R 1 . H N33 .67500(14) .2001(2) .2147(2) .0340(6) Uani d . 1 . N C32 .6147(2) .2158(2) .1607(2) .0287(7) Uani d . 1 . C H32 .5897(2) .2759(2) .1685(2) .034 Uiso calc R 1 . H C34 .7149(2) .1094(3) .2075(3) .0541(11) Uani d . 1 . C H34A .7580(2) .1109(3) .2532(3) .081 Uiso calc R 1 . H H34B .7261(2) .1064(3) .1476(3) .081 Uiso calc R 1 . H H34C .6876(2) .0493(3) .2166(3) .081 Uiso calc R 1 . H C35 .7026(2) .2744(3) .2847(2) .0586(12) Uani d . 1 . C H35A .7477(2) .2508(3) .3188(2) .088 Uiso calc R 1 . H H35B .6701(2) .2819(3) .3254(2) .088 Uiso calc R 1 . H H35C .7085(2) .3401(3) .2568(2) .088 Uiso calc R 1 . H N12 .54341(13) -.0332(2) -.09284(15) .0202(5) Uani d . 1 . N C13 .5758(2) -.0422(2) -.1623(2) .0289(7) Uani d . 1 . C H13 .5879(2) -.1049(2) -.1861(2) .035 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 .01969(11) .01488(10) .01678(10) .00031(9) .00474(7) -.00097(8) Cl2 .0214(4) .0400(4) .0235(3) .0018(3) .0024(3) .0038(3) O31 .0250(11) .0331(12) .0252(10) -.0009(10) -.0007(9) -.0043(9) N21 .0224(13) .0185(12) .0238(12) -.0015(10) .0071(10) -.0018(10) N11 .0208(13) .0153(11) .0179(11) -.0003(10) .0065(10) -.0006(9) C23 .026(2) .025(2) .027(2) -.0033(13) .0103(13) .0013(13) C15 .020(2) .0174(13) .0191(13) .0025(11) .0036(12) .0023(11) C25 .040(2) .0153(14) .037(2) -.0025(13) .012(2) .0007(12) C22 .0195(15) .0197(14) .0221(14) -.0006(12) .0042(12) .0002(11) C26 .033(2) .0182(14) .030(2) -.0017(13) .0091(14) -.0021(12) C24 .031(2) .026(2) .031(2) -.0047(14) .0082(14) .0053(13) O41 .075(2) .052(2) .062(2) -.013(2) .043(2) -.0104(14) C42 .040(2) .044(2) .044(2) -.003(2) .011(2) -.008(2) N43 .032(2) .052(2) .038(2) -.0015(14) .0089(13) .0071(13) C44 .054(3) .069(3) .053(3) .013(2) .021(2) .006(2) C45 .074(3) .085(4) .061(3) -.011(3) .030(3) .026(2) Cl1 .0430(5) .0196(4) .0334(4) .0014(3) .0171(4) -.0064(3) C14 .039(2) .023(2) .027(2) .0037(14) .0203(15) .0017(12) N33 .0236(15) .053(2) .0231(13) -.0104(13) -.0012(11) -.0004(12) C32 .029(2) .034(2) .0230(15) -.0093(14) .0045(13) .0015(13) C34 .027(2) .077(3) .054(2) .008(2) -.002(2) .002(2) C35 .037(2) .088(3) .043(2) -.022(2) -.007(2) -.020(2) N12 .0287(14) .0139(11) .0195(11) .0010(10) .0084(10) -.0015(9) C13 .044(2) .022(2) .027(2) .0070(14) .0216(15) -.0019(12) 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 N12 5_655 2.193(2) yes In1 N11 . 2.223(2) yes In1 O31 . 2.230(2) yes In1 N21 . 2.289(2) yes In1 Cl1 . 2.4449(7) yes In1 Cl2 . 2.4591(8) yes O31 C32 . 1.245(3) ? N21 C26 . 1.344(4) ? N21 C22 . 1.351(3) ? N11 C15 . 1.340(3) ? N11 N12 . 1.353(3) ? C23 C24 . 1.389(4) ? C23 C22 . 1.391(4) ? C15 C14 . 1.389(4) ? C15 C22 . 1.463(4) ? C25 C26 . 1.376(4) ? C25 C24 . 1.380(4) ? O41 C42 . 1.204(4) ? C42 N43 . 1.329(4) ? N43 C45 . 1.456(4) ? N43 C44 . 1.462(4) ? C14 C13 . 1.373(4) ? N33 C32 . 1.312(4) ? N33 C34 . 1.442(5) ? N33 C35 . 1.464(4) ? N12 C13 . 1.345(3) ? N12 In1 5_655 2.193(2) ? _cod_database_code 2007211