data_1100746 _publ_requested_journal 'Inorganic Chemistry' _chemical_formula_sum 'C24 H14 Cl N4 O5 Re' _chemical_formula_weight 660.04 _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 6.403(5) _cell_length_b 10.388(5) _cell_length_c 16.976(5) _cell_angle_alpha 84.087(5) _cell_angle_beta 84.161(5) _cell_angle_gamma 79.369(5) _cell_volume 1099.9(11) _cell_formula_units_Z 2 _cell_measurement_temperature 176(2) _cell_measurement_reflns_used 7292 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 26.35 _exptl_crystal_description needle _exptl_crystal_colour orange _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.993 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 636 _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+3.7060P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 4234 _refine_ls_number_parameters 317 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0536 _refine_ls_R_factor_gt 0.041 _refine_ls_wR_factor_ref 0.0978 _refine_ls_wR_factor_gt 0.0928 _refine_ls_goodness_of_fit_ref 1.089 _refine_ls_restrained_S_all 1.089 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 2.823 _refine_diff_density_min -1.861 _refine_diff_density_rms 0.187 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.83062(5) 0.43270(3) 0.342091(17) 0.01787(11) Uani 1 1 d . . . Cl1 Cl 0.6892(3) 0.29143(17) 0.25983(11) 0.0237(4) Uani 1 1 d . . . N1 N 0.9997(9) 0.4888(5) 0.2301(3) 0.0179(12) Uani 1 1 d . . . N3 N 0.4717(10) 0.8188(6) 0.0299(3) 0.0195(12) Uani 1 1 d . . . C18 C 1.2913(12) 0.4721(7) 0.1297(4) 0.0229(16) Uani 1 1 d . . . H18 H 1.4312 0.4357 0.1138 0.027 Uiso 1 1 calc R . . O5 O 0.4325(9) 1.0327(5) -0.3072(3) 0.0309(13) Uani 1 1 d . . . C16 C 0.9625(12) 0.6123(7) 0.1026(4) 0.0209(15) Uani 1 1 d . . . C21 C 0.6077(12) 0.7476(7) 0.0775(4) 0.0221(15) Uani 1 1 d . . . C19 C 1.2010(11) 0.4391(7) 0.2059(4) 0.0211(15) Uani 1 1 d . . . H19 H 1.2834 0.381 0.2407 0.025 Uiso 1 1 calc R . . C20 C 0.8244(12) 0.7017(6) 0.0512(4) 0.0194(15) Uani 1 1 d . . . O3 O 0.9929(9) 0.6204(5) 0.4390(3) 0.0245(11) Uani 1 1 d . . . C27 C 0.7690(12) 0.8121(7) -0.0697(4) 0.0214(15) Uani 1 1 d . . . C3 C 0.9319(11) 0.5482(7) 0.4020(4) 0.0201(15) Uani 1 1 d . . . C13 C 0.5306(11) 0.7144(6) 0.1599(4) 0.0169(14) Uani 1 1 d . . . O2 O 0.5438(10) 0.3500(5) 0.4874(3) 0.0310(13) Uani 1 1 d . . . O4 O 0.1587(9) 1.0805(6) -0.2148(3) 0.0334(13) Uani 1 1 d . . . N4 N 0.9044(10) 0.7364(6) -0.0214(3) 0.0213(13) Uani 1 1 d . . . C28 C 0.3391(13) 1.0273(7) -0.2331(4) 0.0256(17) Uani 1 1 d . . . C26 C 0.8471(12) 0.8468(7) -0.1489(4) 0.0238(16) Uani 1 1 d . . . H26 H 0.9912 0.8239 -0.1652 0.029 Uiso 1 1 calc R . . C10 C 0.4093(12) 0.6389(7) 0.3148(4) 0.0203(15) Uani 1 1 d . . . H10 H 0.366 0.6137 0.3672 0.024 Uiso 1 1 calc R . . O1 O 1.1799(10) 0.2093(6) 0.4001(4) 0.0409(15) Uani 1 1 d . . . C17 C 1.1721(12) 0.5578(7) 0.0794(4) 0.0230(16) Uani 1 1 d . . . H17 H 1.231 0.5805 0.0287 0.028 Uiso 1 1 calc R . . C2 C 0.6503(12) 0.3820(6) 0.4336(5) 0.0223(16) Uani 1 1 d . . . C11 C 0.2691(12) 0.7288(7) 0.2702(4) 0.0210(15) Uani 1 1 d . . . H11 H 0.1354 0.7642 0.2932 0.025 Uiso 1 1 calc R . . C23 C 0.4104(13) 0.9229(7) -0.1004(4) 0.0240(16) Uani 1 1 d . . . H23 H 0.267 0.9501 -0.0846 0.029 Uiso 1 1 calc R . . C15 C 0.8825(12) 0.5748(6) 0.1792(4) 0.0193(15) Uani 1 1 d . . . N2 N 0.6030(9) 0.5881(5) 0.2848(3) 0.0181(12) Uani 1 1 d . . . C29 C 0.3067(16) 1.0997(10) -0.3698(5) 0.046(2) Uani 1 1 d . . . H29A H 0.209 1.1739 -0.3492 0.055 Uiso 1 1 calc R . . H29B H 0.4006 1.1338 -0.4121 0.055 Uiso 1 1 calc R . . C1 C 1.0492(13) 0.2930(8) 0.3785(5) 0.0277(17) Uani 1 1 d . . . C25 C 0.7086(13) 0.9139(7) -0.2007(4) 0.0250(16) Uani 1 1 d . . . H25 H 0.759 0.9349 -0.2529 0.03 Uiso 1 1 calc R . . C24 C 0.4891(12) 0.9527(6) -0.1768(4) 0.0205(15) Uani 1 1 d . . . C14 C 0.6661(11) 0.6274(6) 0.2083(4) 0.0159(14) Uani 1 1 d . . . C12 C 0.3279(12) 0.7651(7) 0.1926(4) 0.0219(15) Uani 1 1 d . . . H12 H 0.2333 0.8232 0.162 0.026 Uiso 1 1 calc R . . C30 C 0.190(3) 1.0188(14) -0.4013(10) 0.124(8) Uani 1 1 d . . . H30A H 0.2839 0.9601 -0.4347 0.186 Uiso 1 1 calc R . . H30B H 0.0828 1.072 -0.4321 0.186 Uiso 1 1 calc R . . H30C H 0.1225 0.9686 -0.3587 0.186 Uiso 1 1 calc R . . C22 C 0.5506(12) 0.8497(6) -0.0454(4) 0.0204(15) Uani 1 1 d . . . 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 0.02063(16) 0.01599(15) 0.01696(15) 0.00097(9) -0.00215(10) -0.00412(10) Cl1 0.0231(9) 0.0213(8) 0.0279(9) -0.0044(7) -0.0023(7) -0.0058(7) N1 0.022(3) 0.014(3) 0.021(3) -0.001(2) -0.005(2) -0.009(2) N3 0.020(3) 0.020(3) 0.019(3) -0.001(2) -0.005(2) -0.005(2) C18 0.020(4) 0.023(4) 0.028(4) -0.005(3) 0.001(3) -0.008(3) O5 0.039(3) 0.034(3) 0.017(3) 0.005(2) -0.003(2) -0.004(3) C16 0.025(4) 0.017(3) 0.024(4) -0.006(3) -0.006(3) -0.008(3) C21 0.027(4) 0.020(4) 0.021(4) 0.000(3) -0.007(3) -0.004(3) C19 0.017(4) 0.017(3) 0.031(4) -0.003(3) 0.000(3) -0.008(3) C20 0.027(4) 0.015(3) 0.019(3) -0.004(3) 0.000(3) -0.009(3) O3 0.031(3) 0.022(3) 0.021(3) 0.005(2) -0.005(2) -0.009(2) C27 0.027(4) 0.016(3) 0.024(4) -0.003(3) -0.002(3) -0.008(3) C3 0.012(3) 0.027(4) 0.016(3) 0.012(3) 0.008(3) -0.002(3) C13 0.024(4) 0.012(3) 0.017(3) -0.004(3) -0.004(3) -0.007(3) O2 0.042(4) 0.031(3) 0.020(3) 0.003(2) 0.010(3) -0.016(3) O4 0.033(3) 0.034(3) 0.030(3) 0.002(2) -0.007(3) 0.002(3) N4 0.025(3) 0.020(3) 0.019(3) 0.000(2) 0.000(3) -0.007(3) C28 0.035(5) 0.018(4) 0.026(4) 0.000(3) -0.007(3) -0.007(3) C26 0.023(4) 0.022(4) 0.025(4) 0.002(3) 0.003(3) -0.008(3) C10 0.023(4) 0.016(3) 0.021(4) 0.002(3) 0.000(3) -0.005(3) O1 0.038(4) 0.033(3) 0.045(4) 0.007(3) -0.008(3) 0.008(3) C17 0.024(4) 0.025(4) 0.024(4) -0.007(3) 0.002(3) -0.013(3) C2 0.028(4) 0.010(3) 0.030(4) 0.000(3) -0.010(3) -0.005(3) C11 0.018(4) 0.020(3) 0.025(4) -0.001(3) -0.001(3) -0.005(3) C23 0.025(4) 0.020(4) 0.026(4) -0.003(3) -0.004(3) -0.002(3) C15 0.027(4) 0.013(3) 0.020(3) 0.000(3) -0.002(3) -0.010(3) N2 0.019(3) 0.014(3) 0.022(3) -0.001(2) -0.006(2) -0.001(2) C29 0.050(6) 0.056(6) 0.027(5) 0.003(4) -0.009(4) 0.006(5) C1 0.025(4) 0.027(4) 0.032(4) -0.007(3) 0.003(3) -0.007(3) C25 0.034(4) 0.020(4) 0.021(4) 0.001(3) -0.002(3) -0.007(3) C24 0.027(4) 0.010(3) 0.024(4) 0.000(3) -0.007(3) -0.003(3) C14 0.019(4) 0.008(3) 0.022(3) 0.000(3) -0.006(3) -0.006(3) C12 0.024(4) 0.017(3) 0.026(4) 0.002(3) -0.008(3) -0.004(3) C30 0.22(2) 0.076(10) 0.101(12) 0.033(9) -0.111(15) -0.050(12) C22 0.028(4) 0.013(3) 0.023(4) 0.000(3) -0.003(3) -0.010(3)