#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200277.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_2200277 loop_ _publ_author_name 'Batsanov, Andrei S.' 'Howard, Judith A. K.' 'Robertson, Graham S.' 'Kilner, Melvin' _publ_section_title ; Solvent-free [1,2-bis(diphenylphosphino)ethane-P,P]diiodopalladium(II) ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first m235 _journal_page_last m236 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac '[Pd I2 (C26 H24 P2)]' _chemical_formula_moiety 'C26 H24 I2 P2 Pd' _chemical_formula_sum 'C26 H24 I2 P2 Pd' _chemical_formula_weight 758.59 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 105.510(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.4650(10) _cell_length_b 19.8210(10) _cell_length_c 14.2080(10) _cell_measurement_temperature 150(2) _cell_volume 2568.4(4) _diffrn_ambient_temperature 150(2) _exptl_crystal_density_diffrn 1.962 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200277 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' 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 Pd .18303(4) .326237(19) .21618(3) .01517(9) Uani d . 1 . . Pd I1 .05634(4) .213028(18) .13280(3) .02293(9) Uani d . 1 . . I I2 -.06742(4) .387890(19) .21131(3) .02568(10) Uani d . 1 . . I P1 .40705(14) .28443(7) .21606(10) .0165(3) Uani d . 1 . . P P2 .31003(15) .41505(7) .29652(10) .0178(3) Uani d . 1 . . P C1 .5489(6) .3438(3) .2838(4) .0234(12) Uani d . 1 . . C H1A .6384 .3184 .3172 .030 Uiso d R 1 . . H H1B .5747 .3757 .2375 .030 Uiso d R 1 . . H C2 .4926(6) .3828(3) .3592(4) .0212(11) Uani d . 1 . . C H2A .5597 .4206 .3861 .028 Uiso d R 1 . . H H2B .4867 .3528 .4138 .028 Uiso d R 1 . . H C11 .4493(5) .2046(2) .2801(4) .0164(10) Uani d . 1 . . C C12 .4064(7) .1959(3) .3658(4) .0283(13) Uani d . 1 . . C H12 .3560 .2313 .3884 .034 Uiso d R 1 . . H C13 .4355(7) .1362(3) .4185(4) .0366(15) Uani d . 1 . . C H13 .4068 .1311 .4773 .044 Uiso d R 1 . . H C14 .5075(6) .0843(3) .3855(4) .0300(14) Uani d . 1 . . C H14 .5259 .0431 .4210 .036 Uiso d R 1 . . H C15 .5518(7) .0920(3) .3016(5) .0328(14) Uani d . 1 . . C H15 .6015 .0563 .2794 .039 Uiso d R 1 . . H C16 .5237(7) .1524(3) .2488(4) .0281(13) Uani d . 1 . . C H16 .5556 .1576 .1912 .034 Uiso d R 1 . . H C21 .4477(6) .2758(3) .0986(4) .0181(11) Uani d . 1 . . C C22 .5951(6) .2674(3) .0975(4) .0221(11) Uani d . 1 . . C H22 .6704 .2662 .1571 .026 Uiso d R 1 . . H C23 .6307(6) .2609(3) .0093(4) .0268(13) Uani d . 1 . . C H23 .7300 .2551 .0086 .032 Uiso d R 1 . . H C24 .5215(7) .2628(3) -.0777(4) .0282(13) Uani d . 1 . . C H24 .5456 .2571 -.1379 .034 Uiso d R 1 . . H C25 .3774(7) .2732(3) -.0771(4) .0288(13) Uani d . 1 . . C H25 .3035 .2761 -.1372 .035 Uiso d R 1 . . H C26 .3395(6) .2790(3) .0104(4) .0219(11) Uani d . 1 . . C H26 .2399 .2853 .0101 .026 Uiso d R 1 . . H C31 .2524(6) .4582(3) .3927(4) .0223(12) Uani d . 1 . . C C32 .2213(6) .5271(3) .3899(5) .0301(13) Uani d . 1 . . C H32 .2269 .5532 .3349 .036 Uiso d R 1 . . H C33 .1832(6) .5575(3) .4675(5) .0347(15) Uani d . 1 . . C H33 .1627 .6044 .4651 .042 Uiso d R 1 . . H C34 .1738(6) .5204(4) .5478(5) .0398(17) Uani d . 1 . . C H34 .1457 .5415 .6001 .048 Uiso d R 1 . . H C35 .2059(7) .4519(4) .5512(5) .0412(17) Uani d . 1 . . C H35 .2013 .4263 .6068 .049 Uiso d R 1 . . H C36 .2446(7) .4207(3) .4747(4) .0307(14) Uani d . 1 . . C H36 .2659 .3738 .4778 .037 Uiso d R 1 . . H C41 .3480(6) .4757(3) .2123(4) .0197(11) Uani d . 1 . . C C42 .4484(6) .5287(3) .2444(4) .0260(12) Uani d . 1 . . C H42 .4892 .5357 .3124 .031 Uiso d R 1 . . H C43 .4887(7) .5708(3) .1776(5) .0338(14) Uani d . 1 . . C H43 .5573 .6061 .2001 .041 Uiso d R 1 . . H C44 .4278(7) .5615(3) .0778(5) .0354(15) Uani d . 1 . . C H44 .4557 .5902 .0322 .043 Uiso d R 1 . . H C45 .3277(7) .5106(3) .0452(4) .0320(14) Uani d . 1 . . C H45 .2853 .5049 -.0229 .038 Uiso d R 1 . . H C46 .2879(6) .4672(3) .1112(4) .0245(12) Uani d . 1 . . C H46 .2197 .4319 .0878 .029 Uiso d 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 Pd .01245(19) .01539(19) .01755(18) -.00116(15) .00381(14) -.00207(16) I1 .02370(19) .01948(18) .02451(18) -.00400(15) .00452(14) -.00343(15) I2 .01920(18) .0271(2) .0311(2) .00150(15) .00725(15) -.00585(16) P1 .0140(6) .0167(6) .0192(6) .0001(5) .0049(5) -.0001(5) P2 .0165(7) .0172(7) .0191(7) -.0006(5) .0037(5) -.0024(5) C1 .016(3) .025(3) .029(3) -.002(2) .006(2) -.001(2) C2 .020(3) .020(3) .021(3) -.002(2) .000(2) -.002(2) C11 .015(2) .016(3) .018(2) -.001(2) .003(2) .000(2) C12 .035(3) .027(3) .026(3) .002(3) .013(3) .002(2) C13 .045(4) .042(4) .024(3) -.002(3) .012(3) .006(3) C14 .025(3) .027(3) .032(3) -.005(3) -.002(3) .010(3) C15 .040(4) .017(3) .043(4) .009(3) .013(3) .001(3) C16 .036(3) .021(3) .030(3) .004(3) .014(3) .001(2) C21 .017(3) .019(3) .019(2) .001(2) .006(2) .001(2) C22 .019(3) .024(3) .024(3) .002(2) .008(2) .006(2) C23 .025(3) .029(3) .031(3) .007(2) .016(3) .006(3) C24 .039(4) .024(3) .026(3) -.002(3) .016(3) .003(2) C25 .030(3) .030(3) .023(3) -.011(3) .001(2) .002(2) C26 .017(3) .026(3) .022(3) -.004(2) .004(2) .001(2) C31 .016(3) .030(3) .020(3) -.003(2) .003(2) -.008(2) C32 .024(3) .031(3) .034(3) -.002(3) .006(3) -.010(3) C33 .025(3) .036(4) .042(4) -.003(3) .007(3) -.023(3) C34 .018(3) .071(5) .032(3) -.010(3) .009(3) -.021(3) C35 .036(4) .063(5) .025(3) -.007(3) .009(3) -.006(3) C36 .033(3) .034(3) .026(3) -.007(3) .010(3) .002(3) C41 .019(3) .019(3) .023(3) .002(2) .008(2) -.002(2) C42 .026(3) .025(3) .026(3) -.005(2) .006(2) -.001(2) C43 .034(3) .027(3) .041(4) -.011(3) .011(3) -.003(3) C44 .051(4) .021(3) .043(4) -.003(3) .028(3) .001(3) C45 .042(4) .031(3) .023(3) -.001(3) .009(3) .004(3) C46 .029(3) .023(3) .022(3) -.002(2) .008(2) -.001(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 Pd P2 . 2.2612(14) y Pd P1 . 2.2769(14) y Pd I2 . 2.6514(6) y Pd I1 . 2.6678(5) y P1 C11 . 1.815(5) y P1 C21 . 1.818(5) y P1 C1 . 1.850(6) y P2 C41 . 1.798(5) y P2 C31 . 1.815(5) y P2 C2 . 1.834(5) y C1 C2 . 1.528(7) ? C1 H1A . .9901 ? C1 H1B . .9902 ? C2 H2A . .9899 ? C2 H2B . .9902 ? C11 C16 . 1.391(7) ? C11 C12 . 1.394(7) ? C12 C13 . 1.389(8) ? C12 H12 . .9500 ? C13 C14 . 1.383(9) ? C13 H13 . .9506 ? C14 C15 . 1.374(9) ? C14 H14 . .9500 ? C15 C16 . 1.400(8) ? C15 H15 . .9501 ? C16 H16 . .9504 ? C21 C26 . 1.392(7) ? C21 C22 . 1.410(7) ? C22 C23 . 1.386(7) ? C22 H22 . .9502 ? C23 C24 . 1.384(8) ? C23 H23 . .9504 ? C24 C25 . 1.381(8) ? C24 H24 . .9505 ? C25 C26 . 1.387(8) ? C25 H25 . .9503 ? C26 H26 . .9503 ? C31 C32 . 1.394(8) ? C31 C36 . 1.402(8) ? C32 C33 . 1.386(8) ? C32 H32 . .9502 ? C33 C34 . 1.381(9) ? C33 H33 . .9499 ? C34 C35 . 1.390(10) ? C34 H34 . .9504 ? C35 C36 . 1.381(9) ? C35 H35 . .9503 ? C36 H36 . .9497 ? C41 C46 . 1.407(7) ? C41 C42 . 1.408(8) ? C42 C43 . 1.392(8) ? C42 H42 . .9503 ? C43 C44 . 1.393(9) ? C43 H43 . .9500 ? C44 C45 . 1.378(9) ? C44 H44 . .9502 ? C45 C46 . 1.396(8) ? C45 H45 . .9503 ? C46 H46 . .9500 ?