#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005528.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_2005528 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2484 _journal_page_last 2486 _publ_section_title ; A Methoxycarbonyl Substituted Cyclopentadienyl-Dicarbonyl-Trimethylphosphite-Molybdenum Complex Dimer, [Mo(\h^5^-MeO~2~C~2~Cp){P(OMe)~3~}(CO)~2~]~2~ ; _chemical_formula_iupac '[Mo2 (C7 H7 O2)2 (C3 H9 P1 O3)2 (C1 O1)4]' _chemical_formula_moiety 'Mo2 P2 O14 C24 H32' _chemical_formula_sum 'Mo2 P2 O14 C24 H32' _chemical_formula_weight 798.34 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _symmetry_space_group_name_H-M 'P -1' _cell_length_a 10.387(7) _cell_length_b 10.63(1) _cell_length_c 8.016(8) _cell_angle_alpha 111.76(8) _cell_angle_beta 103.34(7) _cell_angle_gamma 104.20(7) _cell_volume 744(3) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.78 _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Mo 1.0000 0.1210(1) 1.0035(1) 0.1712(1) 0.0243(4) P 1.0000 0.1965(4) 0.8130(3) 0.1716(5) 0.038(2) O(1) 1.0000 0.360(1) 0.836(1) 0.233(1) 0.051(5) O(2) 1.0000 0.125(1) 0.672(1) -0.031(1) 0.067(5) O(3) 1.0000 0.158(1) 0.760(1) 0.321(1) 0.058(8) O(4) 1.0000 0.3808(9) 1.4284(9) 0.280(1) 0.042(4) O(5) 1.0000 0.493(1) 1.270(1) 0.254(1) 0.056(5) O(6) 1.0000 -0.158(1) 0.757(1) 0.082(1) 0.049(6) O(7) 1.0000 0.209(1) 0.923(1) -0.188(1) 0.057(5) C(1) 1.0000 0.458(2) 0.906(2) 0.163(2) 0.061(8) C(2) 1.0000 0.169(2) 0.561(2) -0.111(3) 0.12(1) C(3) 1.0000 0.217(2) 0.676(2) 0.395(2) 0.070(8) C(4) 1.0000 0.401(2) 1.311(1) 0.290(2) 0.035(6) C(5) 1.0000 0.467(2) 1.489(1) 0.192(2) 0.063(7) C(6) 1.0000 0.296(1) 1.243(1) 0.360(2) 0.036(5) C(7) 1.0000 0.165(2) 1.256(1) 0.365(2) 0.034(5) C(8) 1.0000 0.110(1) 1.177(1) 0.456(2) 0.034(5) C(9) 1.0000 0.204(1) 1.111(1) 0.504(2) 0.036(6) C(10) 1.0000 0.320(1) 1.151(1) 0.448(2) 0.037(6) C(11) 1.0000 -0.056(1) 0.850(1) 0.101(2) 0.036(6) C(12) 1.0000 0.168(1) 0.947(1) -0.063(2) 0.040(6) H1 1.0000 0.55015 0.90789 0.21865 0.07942 H2 1.0000 0.42662 0.85317 0.02699 0.07942 H3 1.0000 0.46138 1.00276 0.19754 0.07942 H4 1.0000 0.10075 0.49342 -0.23504 0.15 H5 1.0000 0.25788 0.59866 -0.12195 0.15 H6 1.0000 0.17909 0.51341 -0.03187 0.15 H7 1.0000 0.17434 0.66017 0.48189 0.09132 H8 1.0000 0.19951 0.58499 0.29207 0.09132 H9 1.0000 0.31661 0.72667 0.46053 0.09132 H10 1.0000 0.44828 1.57137 0.18888 0.08151 H11 1.0000 0.56458 1.51773 0.26435 0.08151 H12 1.0000 0.44520 1.41802 0.06452 0.08151 H13 1.0000 0.12106 1.30942 0.31504 0.04444 H14 1.0000 0.02396 1.16969 0.48063 0.0444 H15 1.0000 0.19149 1.04940 0.56440 0.04647 H16 1.0000 0.39991 1.12239 0.46520 0.04841