#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4060414.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_4060414 _journal_name_full 'Organometallics' _journal_year 2005 _chemical_formula_moiety 'C26 H18 Br2 N8 O6 Re2, 3(C3 H6 O)' _chemical_formula_sum 'C35 H36 Br2 N8 O9 Re2' _chemical_formula_weight 1244.94 _symmetry_cell_setting Monoclinic _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 18.5053(11) _cell_length_b 14.6677(9) _cell_length_c 15.6163(10) _cell_angle_alpha 90.00 _cell_angle_beta 92.034(2) _cell_angle_gamma 90.00 _cell_volume 4236.1(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.952 _diffrn_ambient_temperature 150(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 Re1 Re 0.262541(18) 0.54819(2) 0.05133(2) 0.03622(16) Uani 1 1 d . . . Br1 Br 0.15232(5) 0.45278(6) 0.10528(7) 0.0513(3) Uani 1 1 d . . . C1 C 0.3911(4) 0.3765(5) 0.0619(5) 0.0314(18) Uani 1 1 d . . . H1 H 0.4168 0.3171 0.0707 0.038 Uiso 1 1 calc R . . C2 C 0.4466(4) 0.4430(5) 0.0297(5) 0.0303(19) Uani 1 1 d . . . C3 C 0.4882(4) 0.4945(5) 0.0864(5) 0.0336(19) Uani 1 1 d . . . H3 H 0.4800 0.4913 0.1461 0.040 Uiso 1 1 calc R . . C4 C 0.4586(4) 0.4496(5) -0.0571(5) 0.0335(19) Uani 1 1 d . . . H4 H 0.4297 0.4150 -0.0968 0.040 Uiso 1 1 calc R . . C11 C 0.3799(5) 0.3637(6) 0.2209(5) 0.041(2) Uani 1 1 d . . . H11 H 0.4086 0.3108 0.2309 0.049 Uiso 1 1 calc R . . C12 C 0.3498(6) 0.4157(7) 0.2808(6) 0.058(3) Uani 1 1 d . . . H12 H 0.3523 0.4064 0.3411 0.069 Uiso 1 1 calc R . . C13 C 0.3145(5) 0.4852(6) 0.2373(6) 0.048(2) Uani 1 1 d . . . H13 H 0.2885 0.5326 0.2639 0.057 Uiso 1 1 calc R . . C21 C 0.3239(5) 0.2862(5) -0.0535(5) 0.035(2) Uani 1 1 d . . . H21 H 0.3523 0.2322 -0.0509 0.042 Uiso 1 1 calc R . . C22 C 0.2700(5) 0.3031(6) -0.1090(5) 0.038(2) Uani 1 1 d . . . H22 H 0.2518 0.2644 -0.1536 0.046 Uiso 1 1 calc R . . C23 C 0.2452(5) 0.3906(6) -0.0879(5) 0.039(2) Uani 1 1 d . . . H23 H 0.2061 0.4207 -0.1169 0.047 Uiso 1 1 calc R . . C31 C 0.2080(5) 0.6029(6) -0.0376(7) 0.050(2) Uani 1 1 d . . . C32 C 0.2362(5) 0.6476(6) 0.1241(6) 0.051(2) Uani 1 1 d . . . C33 C 0.3429(5) 0.6190(5) 0.0165(5) 0.038(2) Uani 1 1 d . . . N11 N 0.3215(4) 0.4773(4) 0.1534(4) 0.0363(16) Uani 1 1 d . . . N12 N 0.3619(3) 0.4006(4) 0.1439(4) 0.0296(15) Uani 1 1 d . . . N21 N 0.2829(3) 0.4254(4) -0.0231(4) 0.0291(15) Uani 1 1 d . . . N22 N 0.3317(3) 0.3593(4) -0.0011(4) 0.0295(15) Uani 1 1 d . . . O31 O 0.1742(4) 0.6383(5) -0.0937(5) 0.071(2) Uani 1 1 d . . . O32 O 0.2194(4) 0.7060(4) 0.1681(5) 0.072(2) Uani 1 1 d . . . O33 O 0.3890(3) 0.6649(4) -0.0037(4) 0.0481(16) Uani 1 1 d . . . O41 O 0.4259(5) 0.1800(6) 0.1417(7) 0.103(3) Uani 1 1 d . . . C41 C 0.4640(6) 0.1239(7) 0.1174(9) 0.075(4) Uani 1 1 d . . . C42 C 0.4551(7) 0.0274(8) 0.1434(11) 0.101(5) Uani 1 1 d . . . H42A H 0.4243 0.0244 0.1932 0.151 Uiso 1 1 calc R . . H42B H 0.5026 0.0011 0.1585 0.151 Uiso 1 1 calc R . . H42C H 0.4325 -0.0071 0.0959 0.151 Uiso 1 1 calc R . . C43 C 0.5172(8) 0.1457(9) 0.0511(13) 0.141(8) Uani 1 1 d . . . H43A H 0.5018 0.2008 0.0201 0.211 Uiso 1 1 calc R . . H43B H 0.5199 0.0947 0.0108 0.211 Uiso 1 1 calc R . . H43C H 0.5649 0.1559 0.0787 0.211 Uiso 1 1 calc R . . O42 O 0.5000 0.3753(7) 0.7500 0.126(6) Uani 1 2 d S . . C44 C 0.5000 0.2968(10) 0.7500 0.055(4) Uani 1 2 d S . . C45 C 0.5653(11) 0.2479(14) 0.7705(14) 0.181(9) Uani 1 1 d . . . H45A H 0.6050 0.2912 0.7807 0.271 Uiso 1 1 calc R . . H45B H 0.5767 0.2078 0.7226 0.271 Uiso 1 1 calc R . . H45C H 0.5589 0.2112 0.8221 0.271 Uiso 1 1 calc R . . 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 Re1 0.0390(2) 0.0291(2) 0.0413(3) -0.00285(15) 0.01320(16) -0.00233(15) Br1 0.0441(6) 0.0391(5) 0.0724(7) -0.0022(4) 0.0256(5) -0.0037(4) C1 0.041(5) 0.029(4) 0.025(4) -0.001(3) 0.009(4) -0.004(3) C2 0.025(4) 0.032(5) 0.033(5) 0.001(3) 0.003(4) 0.004(3) C3 0.040(5) 0.041(5) 0.020(4) 0.003(3) 0.005(4) -0.001(4) C4 0.033(4) 0.035(5) 0.033(5) 0.001(3) 0.008(4) -0.003(4) C11 0.045(5) 0.039(5) 0.039(5) 0.010(4) 0.003(4) -0.011(4) C12 0.079(8) 0.058(6) 0.037(6) 0.000(5) 0.014(5) -0.018(6) C13 0.061(6) 0.047(5) 0.037(6) -0.008(4) 0.018(5) -0.008(5) C21 0.046(5) 0.030(4) 0.031(5) -0.005(3) 0.015(4) -0.006(4) C22 0.047(5) 0.040(5) 0.028(5) -0.008(4) 0.013(4) -0.020(4) C23 0.037(5) 0.047(5) 0.034(5) 0.006(4) 0.013(4) -0.010(4) C31 0.045(6) 0.031(5) 0.074(7) -0.001(5) 0.012(5) -0.004(4) C32 0.056(6) 0.035(5) 0.064(7) -0.008(5) 0.018(5) 0.003(4) C33 0.048(5) 0.027(4) 0.041(5) -0.005(4) 0.009(4) -0.003(4) N11 0.049(4) 0.033(4) 0.028(4) -0.005(3) 0.011(3) -0.004(3) N12 0.035(4) 0.035(4) 0.020(4) 0.001(3) 0.008(3) -0.009(3) N21 0.028(4) 0.033(4) 0.027(4) -0.005(3) 0.006(3) -0.006(3) N22 0.033(4) 0.020(3) 0.036(4) -0.001(3) 0.010(3) -0.002(3) O31 0.063(5) 0.054(4) 0.096(6) 0.017(4) -0.005(4) 0.002(4) O32 0.087(6) 0.041(4) 0.090(6) -0.020(4) 0.034(4) 0.008(4) O33 0.053(4) 0.036(3) 0.057(4) -0.007(3) 0.013(3) -0.010(3) O41 0.116(8) 0.067(6) 0.127(8) 0.015(5) 0.028(6) 0.028(5) C41 0.045(6) 0.044(7) 0.138(12) 0.016(7) 0.019(7) 0.015(5) C42 0.062(8) 0.070(8) 0.171(16) 0.040(9) 0.027(9) 0.005(7) C43 0.077(10) 0.087(10) 0.26(2) 0.054(12) 0.068(12) 0.032(8) O42 0.29(2) 0.040(7) 0.047(7) 0.000 0.017(9) 0.000 C44 0.074(10) 0.049(9) 0.041(8) 0.000 -0.006(7) 0.000 C45 0.153(18) 0.22(2) 0.17(2) 0.014(19) -0.006(15) 0.086(17) 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 Re1 C31 1.869(11) . ? Re1 C33 1.908(9) . ? Re1 C32 1.923(9) . ? Re1 N11 2.164(7) . ? Re1 N21 2.184(6) . ? Re1 Br1 2.6363(9) . ? C1 N12 1.451(9) . ? C1 N22 1.472(10) . ? C1 C2 1.515(10) . ? C1 H1 1.0000 . ? C2 C3 1.379(11) . ? C2 C4 1.385(11) . ? C3 C4 1.373(11) 5_665 ? C3 H3 0.9500 . ? C4 C3 1.373(11) 5_665 ? C4 H4 0.9500 . ? C11 C12 1.344(13) . ? C11 N12 1.349(10) . ? C11 H11 0.9500 . ? C12 C13 1.377(14) . ? C12 H12 0.9500 . ? C13 N11 1.326(11) . ? C13 H13 0.9500 . ? C21 C22 1.323(12) . ? C21 N22 1.353(9) . ? C21 H21 0.9500 . ? C22 C23 1.406(12) . ? C22 H22 0.9500 . ? C23 N21 1.311(10) . ? C23 H23 0.9500 . ? C31 O31 1.178(11) . ? C32 O32 1.147(10) . ? C33 O33 1.140(9) . ? N11 N12 1.363(9) . ? N21 N22 1.362(9) . ? O41 C41 1.156(12) . ? C41 C42 1.483(14) . ? C41 C43 1.489(18) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? O42 C44 1.152(16) . ? C44 C45 1.432(18) 2_656 ? C44 C45 1.432(18) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? _cod_database_code 4060414