#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/90/2009003.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_2009003 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1658 _journal_page_last 1660 _publ_section_title ; Dichloro{(cyclopentadienyl)tris(dimethylphosphito-P) cobalt-O,O',O''}oxomolybdenum(V) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Roh, Soo-Gyun' 'Jeong, Jong Hwa' _chemical_formula_sum 'C11 H23 Cl2 Co Mo O10 P3' _chemical_formula_iupac '[Co Mo (C5 H5) (C2 H6 O3 P)3 Cl2 O]' _chemical_formula_weight 633.97 _symmetry_cell_setting monoclinic 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 9.7378(5) _cell_length_b 14.9883(7) _cell_length_c 15.4828(10) _cell_angle_alpha 90.00 _cell_angle_beta 100.244(5) _cell_angle_gamma 90.00 _cell_volume 2223.7(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.894 _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 Mo .15855(4) .19986(2) .65298(2) .03040(13) Uani d . 1 . . Mo Co -.07489(6) .18345(4) .84687(4) .03325(16) Uani d . 1 . . Co P1 .07626(13) .28526(8) .83604(7) .0382(3) Uani d . 1 A . P P2 -.15535(11) .18586(8) .70789(7) .0373(3) Uani d . 1 B . P P3 .07548(12) .08371(8) .82715(8) .0384(3) Uani d . 1 C . P Cl1 .40161(12) .19196(9) .69122(9) .0509(3) Uani d . 1 . . Cl Cl2 .15080(14) .08380(9) .55129(8) .0534(3) Uani d . 1 . . Cl O .1453(4) .2880(2) .5795(2) .0458(8) Uani d . 1 . . O O1 .1523(3) .2825(2) .75807(19) .0371(7) Uani d . 1 . . O O2 -.0524(3) .1887(2) .64465(19) .0385(7) Uani d . 1 . . O O3 .1555(3) .0988(2) .75303(19) .0376(7) Uani d . 1 . . O O4 .1936(5) .2885(4) .9202(2) .0903(18) Uani d . 1 . . O C4A .3462(12) .2822(9) .9206(8) .053(3) Uiso d P .50 A 1 C H4A .3691 .3160 .8724 .080 Uiso calc PR .50 A 1 H H4B .3714 .2208 .9146 .080 Uiso calc PR .50 A 1 H H4C .3964 .3055 .9748 .080 Uiso calc PR .50 A 1 H C4B .3294(12) .3169(8) .9232(8) .050(3) Uiso d P .50 A 2 C H4D .3874 .2935 .9748 .074 Uiso calc PR .50 A 2 H H4E .3324 .3809 .9248 .074 Uiso calc PR .50 A 2 H H4F .3626 .2961 .8720 .074 Uiso calc PR .50 A 2 H O5 .0017(5) .3792(3) .8329(3) .0826(15) Uani d . 1 . . O C5A .0778(14) .4576(9) .8293(10) .066(3) Uiso d P .50 A 1 C H5A .1370 .4513 .7863 .099 Uiso calc PR .50 A 1 H H5B .1339 .4690 .8857 .099 Uiso calc PR .50 A 1 H H5C .0147 .5065 .8134 .099 Uiso calc PR .50 A 1 H C5B .0471(13) .4579(9) .7925(9) .059(3) Uiso d P .50 A 2 C H5D .0064 .5098 .8142 .088 Uiso calc PR .50 A 2 H H5E .0181 .4543 .7300 .088 Uiso calc PR .50 A 2 H H5F .1470 .4621 .8063 .088 Uiso calc PR .50 A 2 H O6 -.2522(4) .1013(3) .6839(2) .0673(12) Uani d . 1 . . O C6A -.3134(13) .0793(8) .5924(7) .051(3) Uiso d P .50 B 1 C H6A -.2403 .0735 .5585 .077 Uiso calc PR .50 B 1 H H6B -.3760 .1260 .5681 .077 Uiso calc PR .50 B 1 H H6C -.3637 .0241 .5909 .077 Uiso calc PR .50 B 1 H C6B -.2671(16) .0550(10) .6063(10) .070(4) Uiso d P .50 B 2 C H6D -.3527 .0218 .5980 .106 Uiso calc PR .50 B 2 H H6E -.1901 .0146 .6080 .106 Uiso calc PR .50 B 2 H H6F -.2689 .0961 .5585 .106 Uiso calc PR .50 B 2 H O7 -.2625(5) .2635(4) .6791(3) .0834(15) Uani d . 1 . . O C7A -.2221(16) .3461(10) .6421(10) .062(4) Uiso d P .50 B 1 C H7A -.2082 .3358 .5830 .094 Uiso calc PR .50 B 1 H H7B -.1370 .3676 .6768 .094 Uiso calc PR .50 B 1 H H7C -.2944 .3897 .6418 .094 Uiso calc PR .50 B 1 H C7B -.2612(18) .3285(11) .6230(11) .074(4) Uiso d P .50 B 2 C H7D -.3167 .3771 .6380 .111 Uiso calc PR .50 B 2 H H7E -.2989 .3078 .5650 .111 Uiso calc PR .50 B 2 H H7F -.1670 .3483 .6249 .111 Uiso calc PR .50 B 2 H O8 .1848(4) .0718(4) .9161(2) .0807(15) Uani d . 1 . . O C8A .3038(13) .0174(9) .9146(8) .059(3) Uiso d P .50 C 1 C H8A .3578 .0419 .8741 .088 Uiso calc PR .50 C 1 H H8B .2743 -.0419 .8964 .088 Uiso calc PR .50 C 1 H H8C .3597 .0153 .9723 .088 Uiso calc PR .50 C 1 H C8B .3336(13) .0522(9) .9232(8) .058(3) Uiso d P .50 C 2 C H8D .3600 .0069 .9669 .088 Uiso calc PR .50 C 2 H H8E .3868 .1053 .9399 .088 Uiso calc PR .50 C 2 H H8F .3516 .0314 .8677 .088 Uiso calc PR .50 C 2 H O9 .0059(5) -.0111(3) .8158(3) .0815(15) Uani d . 1 . . O C9A -.0076(15) -.0664(9) .7343(9) .070(3) Uiso d P .50 C 1 C H9A .0752 -.0601 .7092 .106 Uiso calc PR .50 C 1 H H9B -.0870 -.0466 .6928 .106 Uiso calc PR .50 C 1 H H9C -.0197 -.1279 .7485 .106 Uiso calc PR .50 C 1 H C9B .0466(16) -.0785(10) .7695(10) .076(4) Uiso d P .50 C 2 C H9D -.0184 -.1270 .7673 .114 Uiso calc PR .50 C 2 H H9E .1377 -.0983 .7970 .114 Uiso calc PR .50 C 2 H H9F .0498 -.0586 .7110 .114 Uiso calc PR .50 C 2 H C11 -.2780(6) .1873(6) .8699(4) .076(2) Uani d . 1 . . C H11 -.3576 .1926 .8271 .092 Uiso calc R 1 . . H C12 -.2135(8) .1082(4) .9011(5) .073(2) Uani d . 1 . . C H12 -.2405 .0511 .8817 .088 Uiso calc R 1 . . H C13 -.1027(7) .1293(6) .9656(4) .075(2) Uani d . 1 . . C H13 -.0430 .0885 .9986 .090 Uiso calc R 1 . . H C14 -.0945(9) .2184(6) .9735(4) .087(3) Uani d . 1 . . C H14 -.0278 .2498 1.0123 .104 Uiso calc R 1 . . H C15 -.2030(10) .2560(5) .9136(6) .087(3) Uani d . 1 . . C H15 -.2211 .3166 .9049 .104 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 Mo .0308(2) .0382(2) .02524(19) .00005(14) .01333(14) -.00083(14) Co .0376(3) .0378(3) .0288(3) -.0009(2) .0181(2) .0001(2) P1 .0470(6) .0421(6) .0301(5) -.0099(5) .0189(5) -.0093(5) P2 .0292(5) .0518(7) .0334(6) .0019(5) .0124(4) .0020(5) P3 .0456(6) .0377(6) .0364(6) .0062(5) .0196(5) .0099(5) Cl1 .0336(6) .0649(8) .0558(7) -.0011(5) .0119(5) -.0022(6) Cl2 .0640(8) .0548(7) .0454(6) -.0043(6) .0205(6) -.0163(5) O .0496(19) .060(2) .0350(16) -.0050(16) .0268(14) -.0027(15) O1 .0455(17) .0394(16) .0312(15) -.0074(13) .0198(13) -.0055(12) O2 .0300(15) .060(2) .0274(14) -.0003(13) .0095(12) -.0002(13) O3 .0435(17) .0372(16) .0367(16) .0062(13) .0198(13) .0074(13) O4 .072(3) .169(5) .0294(19) -.057(3) .0093(18) -.010(2) O5 .107(4) .041(2) .122(4) -.007(2) .082(3) -.011(2) O6 .066(2) .095(3) .045(2) -.036(2) .0202(18) -.014(2) O7 .068(3) .109(4) .084(3) .048(3) .042(2) .044(3) O8 .065(3) .137(4) .043(2) .042(3) .0156(18) .025(2) O9 .111(4) .041(2) .114(4) -.011(2) .079(3) -.003(2) C11 .044(3) .140(7) .054(4) .010(4) .034(3) .009(4) C12 .090(5) .065(4) .083(4) -.029(4) .066(4) -.012(3) C13 .070(4) .113(6) .052(3) .021(4) .038(3) .031(4) C14 .097(5) .127(7) .050(4) -.049(5) .053(4) -.036(4) C15 .124(7) .062(4) .103(6) .024(4) .097(6) .008(4) 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 Mo O . 1.734(3) yes Mo O2 . 2.042(3) yes Mo O1 . 2.054(3) yes Mo O3 . 2.171(3) yes Mo Cl1 . 2.3384(12) yes Mo Cl2 . 2.3384(12) yes Co C12 . 2.050(5) ? Co C15 . 2.065(5) ? Co C14 . 2.070(6) ? Co C11 . 2.071(5) ? Co C13 . 2.072(5) ? Co P1 . 2.1473(13) yes Co P3 . 2.1519(13) yes Co P2 . 2.1555(13) yes P1 O1 . 1.525(3) yes P1 O4 . 1.574(4) ? P1 O5 . 1.580(4) ? P2 O2 . 1.521(3) yes P2 O7 . 1.574(4) ? P2 O6 . 1.584(4) ? P3 O3 . 1.514(3) yes P3 O9 . 1.571(4) ? P3 O8 . 1.594(4) ? O4 C4B . 1.382(12) ? O4 C4A . 1.488(13) ? O5 C5A . 1.397(14) ? O5 C5B . 1.442(13) ? O6 C6B . 1.373(15) ? O6 C6A . 1.473(12) ? O7 C7B . 1.306(17) ? O7 C7A . 1.448(15) ? O8 C8A . 1.421(13) ? O8 C8B . 1.463(13) ? O9 C9B . 1.339(15) ? O9 C9A . 1.496(14) ? C11 C15 . 1.370(11) ? C11 C12 . 1.387(10) ? C12 C13 . 1.370(10) ? C13 C14 . 1.343(11) ? C14 C15 . 1.395(11) ? _cod_database_code 2009003