#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006318.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_2006318 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 876 _journal_page_last 879 _publ_section_title ; \m-Bromo-\m-cyclohexylphosphido-bis(tetracarbonylmanganese) and \m-Bromo- \m-(pentacarbonylmanganese)phosphido-bis(tetracarbonylmanganese) ; loop_ _publ_author_name 'Fl\"orke, Ulrich' 'Haupt, Hans-J\"urgen' _chemical_formula_sum 'C13 H Br Mn3 O13 P' _chemical_formula_iupac '[Mn3 Br H (CO)13]' _chemical_formula_weight 640.84 _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 8.735(2) _cell_length_b 8.9530(10) _cell_length_c 13.837(4) _cell_angle_alpha 81.57(2) _cell_angle_beta 84.59(2) _cell_angle_gamma 74.68(2) _cell_volume 1030.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.065 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0398 _refine_ls_wR_factor_obs .0861 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 Br1 -.49418(5) 1.46353(5) .64243(3) .04300(10) Uani d . 1 . Br Mn1 -.25693(6) 1.23252(6) .61989(4) .03130(10) Uani d . 1 . Mn Mn2 -.36874(6) 1.56354(6) .77028(4) .0333(2) Uani d . 1 . Mn Mn3 .06511(6) 1.21783(6) .83829(4) .0345(2) Uani d . 1 . Mn P1 -.14311(10) 1.35790(10) .72709(6) .0291(2) Uani d . 1 . P C1 -.1738(5) 1.3552(5) .5191(3) .0448(9) Uani d . 1 . C O1 -.1244(4) 1.4289(5) .4578(2) .0750(10) Uani d . 1 . O C2 -.0835(5) 1.0731(5) .6129(3) .0413(9) Uani d . 1 . C O2 .0285(4) .9716(4) .6100(2) .0612(9) Uani d . 1 . O C3 -.3455(5) 1.1209(5) .7242(3) .0436(9) Uani d . 1 . C O3 -.4006(4) 1.0500(4) .7857(2) .0680(9) Uani d . 1 . O C4 -.3571(5) 1.1646(5) .5297(3) .0419(9) Uani d . 1 . C O4 -.4142(4) 1.1234(4) .4716(2) .0634(9) Uani d . 1 . O C5 -.2704(5) 1.6227(5) .8599(3) .0443(9) Uani d . 1 . C O5 -.2046(4) 1.6571(4) .9177(2) .0659(9) Uani d . 1 . O C6 -.4445(5) 1.4258(5) .8640(3) .0443(9) Uani d . 1 . C O6 -.4946(5) 1.3451(5) .9218(3) .0770(10) Uani d . 1 . O C7 -.2862(5) 1.6883(5) .6710(3) .0460(10) Uani d . 1 . C O7 -.2348(4) 1.7655(4) .6108(3) .0740(10) Uani d . 1 . O C8 -.5488(5) 1.7198(5) .7847(3) .0480(10) Uani d . 1 . C O8 -.6606(4) 1.8183(4) .7938(3) .0760(10) Uani d . 1 . O C9 .1917(5) 1.1810(5) .7232(3) .0427(9) Uani d . 1 . C O9 .2661(4) 1.1630(4) .6532(3) .0659(9) Uani d . 1 . O C10 -.0014(5) 1.0370(5) .8378(3) .0431(9) Uani d . 1 . C O10 -.0442(4) .9275(4) .8388(2) .0628(9) Uani d . 1 . O C11 .1151(5) 1.4092(5) .8289(3) .0460(10) Uani d . 1 . C O11 .1456(4) 1.5255(4) .8216(3) .0760(10) Uani d . 1 . O C12 -.0774(5) 1.2693(5) .9440(3) .0450(10) Uani d . 1 . C O12 -.1661(4) 1.2989(4) 1.0074(2) .0690(10) Uani d . 1 . O C13 .2287(5) 1.1111(5) .9178(3) .0490(10) Uani d . 1 . C O13 .3248(4) 1.0457(4) .9675(3) .0740(10) Uani d . 1 . O H1 -.052(4) 1.438(4) .665(3) .040(10) Uiso d . 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 Br1 .0359(2) .0420(2) .0486(2) -.0001(2) -.0131(2) -.0091(2) Mn1 .0309(3) .0326(3) .0310(3) -.0073(2) -.0035(2) -.0060(2) Mn2 .0323(3) .0281(3) .0378(3) -.0033(2) -.0016(2) -.0064(2) Mn3 .0309(3) .0370(3) .0338(3) -.0028(2) -.0068(2) -.0063(2) P1 .0282(5) .0282(4) .0298(5) -.0049(4) -.0034(3) -.0035(4) C1 .043(2) .056(3) .039(2) -.017(2) -.007(2) -.004(2) O1 .071(2) .105(3) .054(2) -.047(2) -.002(2) .019(2) C2 .042(2) .049(2) .035(2) -.009(2) -.005(2) -.013(2) O2 .049(2) .060(2) .065(2) .014(2) -.010(2) -.025(2) C3 .039(2) .043(2) .047(2) -.008(2) -.005(2) -.004(2) O3 .069(2) .069(2) .063(2) -.027(2) .004(2) .013(2) C4 .044(2) .039(2) .043(2) -.011(2) -.004(2) -.006(2) O4 .073(2) .064(2) .065(2) -.025(2) -.026(2) -.018(2) C5 .047(2) .040(2) .047(2) -.011(2) -.001(2) -.009(2) O5 .076(2) .072(2) .062(2) -.027(2) -.011(2) -.028(2) C6 .042(2) .046(2) .044(2) -.007(2) -.004(2) -.008(2) O6 .081(3) .084(3) .067(2) -.036(2) .005(2) .013(2) C7 .047(2) .032(2) .055(3) -.005(2) -.005(2) -.002(2) O7 .073(2) .054(2) .088(3) -.020(2) .002(2) .017(2) C8 .049(2) .041(2) .052(2) -.005(2) -.001(2) -.011(2) O8 .054(2) .051(2) .106(3) .014(2) .010(2) -.015(2) C9 .038(2) .041(2) .049(2) -.006(2) -.008(2) -.011(2) O9 .060(2) .080(2) .060(2) -.020(2) .016(2) -.024(2) C10 .040(2) .044(2) .039(2) .000(2) -.011(2) .001(2) O10 .072(2) .045(2) .074(2) -.023(2) -.017(2) .008(2) C11 .038(2) .053(3) .050(2) -.009(2) -.005(2) -.019(2) O11 .075(3) .066(2) .103(3) -.035(2) .004(2) -.030(2) C12 .048(2) .048(2) .035(2) -.001(2) -.015(2) -.001(2) O12 .069(2) .084(3) .039(2) .002(2) .006(2) -.008(2) C13 .044(2) .052(3) .048(2) -.002(2) -.011(2) -.013(2) O13 .058(2) .083(3) .071(2) .010(2) -.033(2) -.010(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 Br1 Mn1 . 2.5439(9) y Br1 Mn2 . 2.5457(9) y Mn1 C2 . 1.792(4) y Mn1 C4 . 1.845(4) y Mn1 C3 . 1.859(4) y Mn1 C1 . 1.860(4) y Mn1 P1 . 2.4092(11) y Mn2 C5 . 1.786(4) y Mn2 C8 . 1.825(4) y Mn2 C6 . 1.855(5) y Mn2 C7 . 1.855(4) y Mn2 P1 . 2.4113(12) y Mn3 C13 . 1.853(4) n Mn3 C12 . 1.858(4) n Mn3 C10 . 1.860(4) n Mn3 C11 . 1.861(5) n Mn3 C9 . 1.870(4) n Mn3 P1 . 2.4505(12) y C1 O1 . 1.122(5) n C2 O2 . 1.148(5) n C3 O3 . 1.134(5) n C4 O4 . 1.136(5) n C5 O5 . 1.147(5) n C6 O6 . 1.133(5) n C7 O7 . 1.140(5) n C8 O8 . 1.141(5) n C9 O9 . 1.121(5) n C10 O10 . 1.135(5) n C11 O11 . 1.129(5) n C12 O12 . 1.127(5) n C13 O13 . 1.118(5) n