#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007266.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_2007266 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _publ_section_title ; Octacarbonylbis(\m-cyclohexylphosphanido)manganeserhenium ; loop_ _publ_author_name 'Fl\"orke, Ulrich' _chemical_formula_moiety '[Mn Re (C6 H12 P )2 (C O )8 ]' _chemical_formula_sum 'C20 H24 Mn O8 P2 Re' _chemical_formula_weight 695.47 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.722(2) _cell_length_b 11.360(2) _cell_length_c 13.123(3) _cell_angle_alpha 66.16(2) _cell_angle_beta 87.77(2) _cell_angle_gamma 75.19(2) _cell_volume 1278.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.807 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0394 _refine_ls_wR_factor_obs .0848 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 Re1 .15910(3) .15592(3) .29910(2) .04049(12) Uani d P .6064(9) . Re Mn1 .15910(3) .15592(3) .29910(2) .04049(12) Uani d P .3936(9) . Mn Mn2 .50882(4) .23174(4) .18535(3) .0434(2) Uani d P .6064(9) . Mn Re2 .50882(4) .23174(4) .18535(3) .0434(2) Uani d P .3936(9) . Re P1 .34516(14) .25298(13) .32402(11) .0375(3) Uani d . 1 . P P2 .32008(14) .14437(13) .15253(11) .0395(3) Uani d . 1 . P C1 .0565(6) .3320(6) .1952(5) .0480(12) Uani d . 1 . C O1 -.0028(5) .4348(4) .1327(4) .0808(14) Uani d . 1 . O C2 .0301(6) .0756(6) .2646(5) .0568(15) Uani d . 1 . C O2 -.0545(6) .0306(5) .2487(4) .090(2) Uani d . 1 . O C3 .0558(6) .1707(6) .4186(5) .0567(14) Uani d . 1 . C O3 -.0127(6) .1767(5) .4920(4) .094(2) Uani d . 1 . O C4 .2770(6) -.0152(6) .3953(5) .0550(14) Uani d . 1 . C O4 .3452(5) -.1139(4) .4539(4) .0804(14) Uani d . 1 . O C5 .5924(6) .0590(6) .2943(5) .0543(14) Uani d . 1 . C O5 .6410(5) -.0425(5) .3615(4) .0824(15) Uani d . 1 . O C6 .6400(6) .2994(6) .2300(5) .0582(15) Uani d . 1 . C O6 .7234(5) .3371(6) .2561(4) .087(2) Uani d . 1 . O C7 .6253(6) .2039(6) .0768(5) .0571(14) Uani d . 1 . C O7 .7027(5) .1879(5) .0124(4) .0843(15) Uani d . 1 . O C8 .3968(6) .4004(6) .0863(5) .0492(13) Uani d . 1 . C O8 .3249(5) .4985(4) .0276(4) .0723(13) Uani d . 1 . O C11 .2843(6) .4176(6) .3344(5) .0581(14) Uani d . 1 . C H11 .2074(6) .4728(6) .2757(5) .070 Uiso calc R 1 . H C12 .2192(8) .4004(7) .4447(6) .078(2) Uani d . 1 . C H12A .1374(8) .3649(7) .4491(6) .094 Uiso calc R 1 . H H12B .2886(8) .3364(7) .5054(6) .094 Uiso calc R 1 . H C13 .1728(9) .5305(8) .4587(8) .104(3) Uani d . 1 . C H13A .0888(9) .5867(8) .4087(8) .125 Uiso calc R 1 . H H13B .1459(9) .5118(8) .5345(8) .125 Uiso calc R 1 . H C14 .2803(10) .6030(10) .4365(10) .130(4) Uani d . 1 . C H14A .3577(10) .5539(10) .4943(10) .156 Uiso calc R 1 . H H14B .2395(10) .6887(10) .4396(10) .156 Uiso calc R 1 . H C15 .3381(10) .6247(8) .3261(9) .115(3) Uani d . 1 . C H15A .4149(10) .6675(8) .3175(9) .138 Uiso calc R 1 . H H15B .2638(10) .6834(8) .2675(9) .138 Uiso calc R 1 . H C16 .3947(8) .4911(7) .3143(7) .086(2) Uani d . 1 . C H16A .4261(8) .5084(7) .2398(7) .103 Uiso calc R 1 . H H16B .4764(8) .4366(7) .3673(7) .103 Uiso calc R 1 . H C21 .2375(6) .2181(5) .0072(4) .0460(12) Uani d . 1 . C H21 .1910(6) .3123(5) -.0111(4) .055 Uiso calc R 1 . H C22 .3467(7) .2138(8) -.0781(5) .072(2) Uani d . 1 . C H22A .4007(7) .1222(8) -.0584(5) .087 Uiso calc R 1 . H H22B .4128(7) .2640(8) -.0759(5) .087 Uiso calc R 1 . H C23 .2772(8) .2715(8) -.1963(5) .082(2) Uani d . 1 . C H23A .2320(8) .3658(8) -.2192(5) .099 Uiso calc R 1 . H H23B .3500(8) .2622(8) -.2472(5) .099 Uiso calc R 1 . H C24 .1681(8) .2022(8) -.2029(5) .079(2) Uani d . 1 . C H24A .1241(8) .2423(8) -.2785(5) .095 Uiso calc R 1 . H H24B .2143(8) .1090(8) -.1852(5) .095 Uiso calc R 1 . H C25 .0566(8) .2119(9) -.1239(6) .085(2) Uani d . 1 . C H25A -.0109(8) .1637(9) -.1275(6) .102 Uiso calc R 1 . H H25B .0051(8) .3047(9) -.1456(6) .102 Uiso calc R 1 . H C26 .1226(7) .1543(7) -.0038(5) .070(2) Uani d . 1 . C H26A .0480(7) .1675(7) .0448(5) .085 Uiso calc R 1 . H H26B .1635(7) .0590(7) .0208(5) .085 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 Re1 .0366(2) .0413(2) .0427(2) -.01486(12) .00359(11) -.01360(12) Mn1 .0366(2) .0413(2) .0427(2) -.01486(12) .00359(11) -.01360(12) Mn2 .0374(2) .0458(3) .0437(2) -.0131(2) .0061(2) -.0139(2) Re2 .0374(2) .0458(3) .0437(2) -.0131(2) .0061(2) -.0139(2) P1 .0371(6) .0379(7) .0372(7) -.0115(5) .0021(5) -.0140(5) P2 .0434(7) .0353(6) .0390(7) -.0090(5) .0025(5) -.0151(5) C1 .044(3) .050(3) .049(3) -.013(3) .004(2) -.020(3) O1 .078(3) .055(3) .079(3) .000(2) -.010(3) -.007(2) C2 .050(3) .065(4) .057(3) -.027(3) .006(3) -.020(3) O2 .092(4) .109(4) .093(4) -.066(3) .001(3) -.041(3) C3 .047(3) .065(4) .060(4) -.020(3) .013(3) -.026(3) O3 .110(4) .099(4) .082(3) -.040(3) .047(3) -.040(3) C4 .054(3) .053(3) .061(4) -.029(3) .003(3) -.018(3) O4 .068(3) .051(3) .098(4) -.013(2) -.022(3) -.006(2) C5 .049(3) .055(4) .050(3) -.008(3) .009(3) -.016(3) O5 .077(3) .068(3) .067(3) -.001(2) .012(2) -.004(2) C6 .039(3) .068(4) .064(4) -.019(3) .011(3) -.021(3) O6 .053(3) .124(4) .105(4) -.041(3) .006(3) -.056(3) C7 .054(3) .051(3) .057(3) -.014(3) .007(3) -.013(3) O7 .081(3) .094(4) .067(3) -.012(3) .031(3) -.031(3) C8 .044(3) .051(3) .052(3) -.022(3) .005(2) -.016(3) O8 .070(3) .052(2) .070(3) -.019(2) -.006(2) .003(2) C11 .061(4) .055(3) .068(4) -.018(3) .004(3) -.033(3) C12 .089(5) .079(5) .096(5) -.037(4) .040(4) -.058(4) C13 .098(6) .115(7) .152(8) -.042(5) .049(6) -.102(7) C14 .100(7) .165(10) .222(12) -.060(7) .061(7) -.166(10) C15 .112(7) .088(6) .200(11) -.064(5) .057(7) -.095(7) C16 .082(5) .090(5) .125(7) -.049(4) .041(5) -.070(5) C21 .056(3) .047(3) .038(3) -.013(2) -.004(2) -.020(2) C22 .065(4) .108(5) .048(3) -.031(4) .009(3) -.031(4) C23 .099(5) .115(6) .043(3) -.044(5) .010(3) -.032(4) C24 .100(5) .103(6) .053(4) -.033(4) .000(4) -.046(4) C25 .088(5) .124(6) .063(4) -.047(5) -.002(4) -.047(4) C26 .081(4) .101(5) .051(3) -.048(4) .011(3) -.039(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 M1 C3 . 1.870(6) ? M1 C2 . 1.890(6) ? M1 C4 . 1.917(6) ? M1 C1 . 1.933(6) ? M1 P1 . 2.4396(13) ? M1 P2 . 2.4558(15) ? M2 C7 . 1.862(6) ? M2 C6 . 1.866(6) ? M2 C5 . 1.887(6) ? M2 C8 . 1.891(6) ? M2 P1 . 2.4155(15) ? M2 P2 . 2.4240(14) ? P1 C11 . 1.870(6) ? P2 C21 . 1.862(5) ? C1 O1 . 1.135(6) ? C2 O2 . 1.139(7) ? C3 O3 . 1.165(7) ? C4 O4 . 1.118(7) ? C5 O5 . 1.123(6) ? C6 O6 . 1.130(7) ? C7 O7 . 1.149(7) ? C8 O8 . 1.129(6) ? C11 C16 . 1.476(8) ? C11 C12 . 1.516(8) ? C12 C13 . 1.514(9) ? C13 C14 . 1.441(10) ? C14 C15 . 1.482(12) ? C15 C16 . 1.544(9) ? C21 C26 . 1.519(8) ? C21 C22 . 1.519(8) ? C22 C23 . 1.525(8) ? C23 C24 . 1.498(10) ? C24 C25 . 1.485(10) ? C25 C26 . 1.534(8) ?