#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060342.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_4060342 _journal_name_full 'Organometallics' _journal_year 2005 _publ_section_title ; Synthesis and Crystallographic Characterization of New Mn(I) Complexes of Donor-Functionalized Indenes ; _chemical_formula_moiety 'C21 H26 Mn N O4 P, B F4' _chemical_formula_sum 'C21 H26 B F4 Mn N O4 P' _chemical_formula_weight 529.15 _symmetry_cell_setting Monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.1358(4) _cell_length_b 19.1164(9) _cell_length_c 15.9808(7) _cell_angle_alpha 90.00 _cell_angle_beta 96.3604(9) _cell_angle_gamma 90.00 _cell_volume 2470.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 193(2) _exptl_crystal_density_diffrn 1.423 _diffrn_ambient_temperature 193(2) loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn Mn 0.07578(5) 0.459099(18) 0.19175(2) 0.02872(13) Uani 1 1 d . . . P P 0.16057(7) 0.34261(3) 0.20501(4) 0.02426(15) Uani 1 1 d . . . O11 O -0.0075(3) 0.61019(11) 0.16931(16) 0.0599(6) Uani 1 1 d . . . O12 O -0.1179(3) 0.43603(12) 0.02706(13) 0.0538(6) Uani 1 1 d . . . O13 O 0.3730(3) 0.49413(13) 0.10567(16) 0.0592(6) Uani 1 1 d . . . O14 O -0.2546(3) 0.43569(13) 0.25445(16) 0.0558(6) Uani 1 1 d . . . N N 0.2208(3) 0.47215(11) 0.31504(14) 0.0349(5) Uani 1 1 d . . . C1 C 0.4572(3) 0.40800(14) 0.41131(15) 0.0336(5) Uani 1 1 d . . . H1A H 0.4106 0.4183 0.4646 0.040 Uiso 1 1 calc R . . H1B H 0.5494 0.4407 0.4049 0.040 Uiso 1 1 calc R . . C2 C 0.3264(3) 0.41160(13) 0.33677(15) 0.0288(5) Uani 1 1 d . . . C3 C 0.3099(3) 0.35045(13) 0.29551(14) 0.0272(5) Uani 1 1 d . . . C3A C 0.4236(3) 0.29878(13) 0.33951(15) 0.0296(5) Uani 1 1 d . . . C4 C 0.4499(3) 0.22847(14) 0.32375(17) 0.0364(6) Uani 1 1 d . . . H4 H 0.3892 0.2054 0.2776 0.044 Uiso 1 1 calc R . . C5 C 0.5674(3) 0.19277(15) 0.37740(18) 0.0406(6) Uani 1 1 d . . . H5 H 0.5871 0.1446 0.3678 0.049 Uiso 1 1 calc R . . C6 C 0.6560(3) 0.22636(16) 0.44438(18) 0.0430(7) Uani 1 1 d . . . H6 H 0.7358 0.2009 0.4801 0.052 Uiso 1 1 calc R . . C7 C 0.6302(3) 0.29680(16) 0.46038(16) 0.0391(6) Uani 1 1 d . . . H7 H 0.6920 0.3197 0.5063 0.047 Uiso 1 1 calc R . . C7A C 0.5122(3) 0.33278(14) 0.40781(15) 0.0318(5) Uani 1 1 d . . . C11 C 0.0241(4) 0.55349(15) 0.18262(18) 0.0408(6) Uani 1 1 d . . . C12 C -0.0402(3) 0.44417(14) 0.09050(17) 0.0367(6) Uani 1 1 d . . . C13 C 0.2642(4) 0.47845(14) 0.14000(18) 0.0389(6) Uani 1 1 d . . . C14 C -0.1250(3) 0.44317(14) 0.23649(17) 0.0372(6) Uani 1 1 d . . . C21 C 0.2695(3) 0.30178(14) 0.12133(16) 0.0331(5) Uani 1 1 d . . . H21 H 0.2632 0.2501 0.1298 0.040 Uiso 1 1 calc R . . C22 C 0.4535(3) 0.32017(17) 0.12809(18) 0.0437(7) Uani 1 1 d . . . H22A H 0.5046 0.3106 0.1854 0.052 Uiso 1 1 calc R . . H22B H 0.4662 0.3699 0.1153 0.052 Uiso 1 1 calc R . . H22C H 0.5075 0.2918 0.0880 0.052 Uiso 1 1 calc R . . C23 C 0.1883(4) 0.3162(2) 0.03204(18) 0.0520(8) Uani 1 1 d . . . H23A H 0.0712 0.3032 0.0279 0.062 Uiso 1 1 calc R . . H23B H 0.2437 0.2887 -0.0083 0.062 Uiso 1 1 calc R . . H23C H 0.1980 0.3661 0.0193 0.062 Uiso 1 1 calc R . . C24 C 0.0227(3) 0.27228(13) 0.23453(17) 0.0328(5) Uani 1 1 d . . . H24 H 0.0906 0.2286 0.2397 0.039 Uiso 1 1 calc R . . C25 C -0.1194(4) 0.25863(17) 0.1659(2) 0.0499(7) Uani 1 1 d . . . H25A H -0.0751 0.2511 0.1120 0.060 Uiso 1 1 calc R . . H25B H -0.1940 0.2990 0.1612 0.060 Uiso 1 1 calc R . . H25C H -0.1805 0.2169 0.1803 0.060 Uiso 1 1 calc R . . C26 C -0.0376(4) 0.28459(17) 0.3203(2) 0.0495(7) Uani 1 1 d . . . H26A H 0.0576 0.2926 0.3624 0.059 Uiso 1 1 calc R . . H26B H -0.0989 0.2434 0.3362 0.059 Uiso 1 1 calc R . . H26C H -0.1102 0.3256 0.3174 0.059 Uiso 1 1 calc R . . C27 C 0.1088(4) 0.4802(2) 0.38317(18) 0.0535(8) Uani 1 1 d . . . H27A H 0.0345 0.5200 0.3700 0.064 Uiso 1 1 calc R . . H27B H 0.1755 0.4884 0.4372 0.064 Uiso 1 1 calc R . . H27C H 0.0434 0.4375 0.3867 0.064 Uiso 1 1 calc R . . C28 C 0.3285(5) 0.53616(15) 0.3186(2) 0.0562(9) Uani 1 1 d . . . H28A H 0.2603 0.5773 0.3028 0.067 Uiso 1 1 calc R . . H28B H 0.4121 0.5308 0.2794 0.067 Uiso 1 1 calc R . . H28C H 0.3834 0.5421 0.3759 0.067 Uiso 1 1 calc R . . F1 F -0.2678(2) 0.53649(8) 0.41183(11) 0.0490(4) Uani 1 1 d . . . F2 F -0.3948(2) 0.64024(10) 0.38252(15) 0.0649(6) Uani 1 1 d . . . F3A F -0.1813(5) 0.6069(2) 0.3125(3) 0.0766(10) Uiso 0.60 1 d P A 1 F4A F -0.1344(5) 0.6371(2) 0.4451(3) 0.0800(11) Uiso 0.60 1 d P A 1 F3B F -0.2827(8) 0.5842(3) 0.2833(4) 0.0736(15) Uiso 0.40 1 d P B 2 F4B F -0.1147(8) 0.6304(3) 0.3807(4) 0.0778(16) Uiso 0.40 1 d P B 2 B1A B -0.2419(7) 0.6051(3) 0.3895(4) 0.0349(13) Uiso 0.60 1 d P A 1 B1B B -0.2742(12) 0.5979(5) 0.3641(7) 0.038(2) Uiso 0.40 1 d P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn 0.0329(2) 0.0243(2) 0.0278(2) 0.00153(13) -0.00179(15) 0.00337(14) P 0.0241(3) 0.0241(3) 0.0241(3) -0.0006(2) 0.0007(2) 0.0019(2) O11 0.0857(17) 0.0304(11) 0.0636(15) 0.0079(10) 0.0085(13) 0.0152(11) O12 0.0602(13) 0.0574(13) 0.0391(11) 0.0030(10) -0.0157(10) 0.0020(11) O13 0.0530(13) 0.0574(14) 0.0695(16) 0.0127(12) 0.0173(12) -0.0075(11) O14 0.0404(12) 0.0616(14) 0.0672(15) -0.0075(12) 0.0134(10) 0.0052(10) N 0.0426(12) 0.0281(10) 0.0323(11) -0.0055(8) -0.0040(9) 0.0058(9) C1 0.0346(12) 0.0381(14) 0.0265(12) -0.0024(10) -0.0028(10) 0.0019(11) C2 0.0299(11) 0.0309(12) 0.0251(11) 0.0013(9) 0.0007(9) 0.0017(9) C3 0.0260(11) 0.0306(12) 0.0246(11) 0.0005(9) 0.0006(9) 0.0030(9) C3A 0.0283(11) 0.0347(13) 0.0258(11) 0.0050(9) 0.0037(9) 0.0042(10) C4 0.0362(13) 0.0354(14) 0.0372(14) 0.0026(11) 0.0023(11) 0.0075(11) C5 0.0401(14) 0.0392(14) 0.0434(15) 0.0087(12) 0.0086(12) 0.0133(12) C6 0.0371(14) 0.0563(17) 0.0363(14) 0.0173(13) 0.0069(11) 0.0181(13) C7 0.0351(13) 0.0552(17) 0.0266(12) 0.0060(11) 0.0011(10) 0.0066(12) C7A 0.0296(12) 0.0400(14) 0.0261(12) 0.0034(10) 0.0044(9) 0.0029(10) C11 0.0512(16) 0.0320(14) 0.0383(15) 0.0010(11) 0.0003(12) 0.0036(12) C12 0.0412(14) 0.0313(12) 0.0360(14) 0.0047(10) -0.0027(11) 0.0039(11) C13 0.0441(15) 0.0309(13) 0.0407(15) 0.0045(11) -0.0003(12) -0.0007(11) C14 0.0403(15) 0.0326(13) 0.0379(14) -0.0019(11) 0.0002(11) 0.0070(11) C21 0.0329(12) 0.0367(13) 0.0297(12) -0.0059(10) 0.0037(10) 0.0049(10) C22 0.0338(14) 0.0594(18) 0.0392(15) -0.0039(13) 0.0102(11) 0.0071(13) C23 0.0487(17) 0.077(2) 0.0295(14) -0.0138(14) 0.0004(12) 0.0077(16) C24 0.0271(11) 0.0275(12) 0.0439(14) 0.0041(10) 0.0046(10) 0.0012(9) C25 0.0312(14) 0.0486(17) 0.068(2) -0.0018(15) -0.0039(13) -0.0084(12) C26 0.0519(17) 0.0431(16) 0.0574(19) 0.0118(14) 0.0237(15) 0.0014(13) C27 0.0577(19) 0.067(2) 0.0342(15) -0.0119(14) -0.0009(13) 0.0302(16) C28 0.070(2) 0.0302(15) 0.061(2) -0.0043(13) -0.0265(17) -0.0039(14) F1 0.0618(11) 0.0343(9) 0.0512(10) 0.0077(7) 0.0069(8) -0.0026(7) F2 0.0550(11) 0.0408(10) 0.1017(17) 0.0015(10) 0.0207(11) 0.0057(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn C12 1.803(3) . ? Mn C11 1.855(3) . ? Mn C13 1.858(3) . ? Mn C14 1.879(3) . ? Mn N 2.196(2) . ? Mn P 2.3340(7) . ? P C3 1.789(2) . ? P C24 1.845(2) . ? P C21 1.856(2) . ? O11 C11 1.129(3) . ? O12 C12 1.144(3) . ? O13 C13 1.132(4) . ? O14 C14 1.132(4) . ? N C2 1.460(3) . ? N C28 1.502(4) . ? N C27 1.503(4) . ? C1 C2 1.509(3) . ? C1 C7A 1.509(4) . ? C2 C3 1.341(3) . ? C3 C3A 1.477(3) . ? C3A C4 1.388(4) . ? C3A C7A 1.400(4) . ? C4 C5 1.391(4) . ? C5 C6 1.381(4) . ? C6 C7 1.391(4) . ? C7 C7A 1.386(3) . ? C21 C22 1.530(4) . ? C21 C23 1.530(4) . ? C24 C26 1.524(4) . ? C24 C25 1.526(4) . ? F1 B1A 1.381(6) . ? F1 B1B 1.398(9) . ? F2 B1B 1.331(9) . ? F2 B1A 1.407(6) . ? F3A B1A 1.376(7) . ? F4A B1A 1.326(8) . ? F3B B1B 1.311(12) . ? F4B B1B 1.437(12) . ?