data_2013908 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first m186 _journal_page_last m188 _publ_section_title ; Polymeric aqua(nitrato-\k^2^O,O')(1,10-phenanthroline-\k^2^N,N')(2,3- pyrazinedicarboxylato-\k^2^N,O)europium(III) monohydrate ; loop_ _publ_author_name 'Hu, Mao-Lin' 'Yuan, Ji-Xin' 'Chen, Fan' 'Shi, Qian' _chemical_formula_moiety 'C18 H12 Eu N5 O8, H2 O' _chemical_formula_sum 'C18 H14 Eu N5 O9' _chemical_formula_iupac '[Eu (C6 H2 O4) (N O3) (C12 H8 N2) (H2 O)], H2 O' _chemical_formula_weight 596.30 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 12.3427(3) _cell_length_b 10.4806(3) _cell_length_c 15.7966(4) _cell_angle_alpha 90.00 _cell_angle_beta 101.9470(10) _cell_angle_gamma 90.00 _cell_volume 1999.17(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _exptl_crystal_density_diffrn 1.981 _diffrn_ambient_temperature 298(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Eu1 0.667050(18) 0.577623(19) 0.633356(13) 0.02142(9) Uani d . 1 . . Eu O1 0.6656(3) 0.7790(3) 0.6956(2) 0.0338(8) Uani d . 1 . . O O2 0.6387(3) 0.9166(3) 0.7976(2) 0.0399(9) Uani d . 1 . . O O3 0.4351(3) 0.8816(3) 0.8781(2) 0.0316(7) Uani d . 1 . . O O4 0.5777(3) 0.8828(4) 0.9898(2) 0.0450(10) Uani d . 1 . . O O5 0.8561(3) 0.5801(3) 0.7304(2) 0.0381(9) Uani d . 1 . . O O6 0.7747(3) 0.3975(3) 0.7223(2) 0.0351(8) Uani d . 1 . . O O7 0.9392(3) 0.4190(3) 0.8027(3) 0.0514(11) Uani d . 1 . . O O1W 0.4650(3) 0.6294(4) 0.6255(3) 0.0532(11) Uani d . 1 . . O H1W1 0.4591 0.7068 0.6569 0.064 Uiso d . 1 . . H H1W2 0.4306 0.5609 0.6508 0.064 Uiso d . 1 . . H O2W 0.3504(9) 0.6612(9) 0.7435(6) 0.077(2) Uani d P 0.50 . . O H2W1 0.3204 0.6358 0.7933 0.093 Uiso d P 0.50 . . H H2W2 0.3832 0.7300 0.7661 0.093 Uiso d P 0.50 . . H O2W' 0.2642(10) 0.6030(9) 0.8223(6) 0.077(2) Uani d P 0.50 . . O H2W' 0.3204 0.6358 0.7933 0.093 Uiso d P 0.50 . . H H2W" 0.2507 0.5242 0.8065 0.093 Uiso d P 0.50 . . H N1 0.7733(3) 0.4522(4) 0.5357(3) 0.0298(9) Uani d . 1 . . N N2 0.7978(3) 0.7092(4) 0.5604(2) 0.0314(9) Uani d . 1 . . N N3 0.6249(3) 0.5815(3) 0.7877(2) 0.0253(8) Uani d . 1 . . N N4 0.5386(4) 0.6093(4) 0.9354(3) 0.0374(11) Uani d . 1 . . N N5 0.8594(4) 0.4646(4) 0.7530(3) 0.0312(9) Uani d . 1 . . N C1 0.7664(5) 0.3262(5) 0.5249(4) 0.0405(13) Uani d . 1 . . C H1 0.7320 0.2793 0.5618 0.049 Uiso calc R 1 . . H C2 0.8072(5) 0.2607(5) 0.4622(4) 0.0486(15) Uani d . 1 . . C H2 0.7997 0.1725 0.4570 0.058 Uiso calc R 1 . . H C3 0.8584(5) 0.3275(7) 0.4084(4) 0.0546(17) Uani d . 1 . . C H3 0.8861 0.2849 0.3657 0.065 Uiso calc R 1 . . H C4 0.8699(4) 0.4602(6) 0.4163(4) 0.0429(14) Uani d . 1 . . C C5 0.9218(5) 0.5364(7) 0.3612(4) 0.0578(17) Uani d . 1 . . C H5 0.9505 0.4975 0.3178 0.069 Uiso calc R 1 . . H C6 0.9296(5) 0.6625(7) 0.3712(4) 0.0548(17) Uani d . 1 . . C H6 0.9621 0.7100 0.3334 0.066 Uiso calc R 1 . . H C7 0.8893(4) 0.7271(6) 0.4387(3) 0.0443(14) Uani d . 1 . . C C8 0.9024(5) 0.8576(6) 0.4539(4) 0.0487(15) Uani d . 1 . . C H8 0.9368 0.9080 0.4188 0.058 Uiso calc R 1 . . H C9 0.8645(5) 0.9100(5) 0.5206(5) 0.0512(16) Uani d . 1 . . C H9 0.8726 0.9970 0.5315 0.061 Uiso calc R 1 . . H C10 0.8136(5) 0.8336(5) 0.5725(4) 0.0415(13) Uani d . 1 . . C H10 0.7891 0.8718 0.6183 0.050 Uiso calc R 1 . . H C11 0.8262(4) 0.5184(5) 0.4823(3) 0.0305(11) Uani d . 1 . . C C12 0.8379(4) 0.6540(5) 0.4943(3) 0.0326(11) Uani d . 1 . . C C13 0.6398(4) 0.8080(4) 0.7672(3) 0.0261(10) Uani d . 1 . . C C14 0.6072(4) 0.6974(4) 0.8169(3) 0.0219(9) Uani d . 1 . . C C15 0.5601(4) 0.7107(4) 0.8902(3) 0.0263(10) Uani d . 1 . . C C16 0.5598(5) 0.4954(5) 0.9060(3) 0.0412(14) Uani d . 1 . . C H16 0.5466 0.4232 0.9365 0.049 Uiso calc R 1 . . H C17 0.6008(4) 0.4805(5) 0.8320(3) 0.0329(11) Uani d . 1 . . C H17 0.6118 0.3988 0.8124 0.039 Uiso calc R 1 . . H C18 0.5229(4) 0.8369(4) 0.9212(3) 0.0265(10) Uani d . 1 . . C 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 Eu1 0.02926(14) 0.02140(14) 0.01505(13) -0.00164(9) 0.00792(9) -0.00057(9) O1 0.056(2) 0.0250(17) 0.0262(18) -0.0036(15) 0.0210(16) -0.0012(14) O2 0.065(3) 0.0237(19) 0.039(2) -0.0030(15) 0.0270(19) -0.0077(14) O3 0.0324(19) 0.0320(17) 0.0296(19) 0.0052(15) 0.0045(15) -0.0030(15) O4 0.052(2) 0.053(2) 0.0238(19) 0.0167(19) -0.0082(17) -0.0221(17) O5 0.040(2) 0.038(2) 0.034(2) -0.0041(15) 0.0031(17) 0.0049(15) O6 0.040(2) 0.0292(18) 0.036(2) -0.0014(15) 0.0064(16) 0.0015(15) O7 0.039(2) 0.064(3) 0.045(3) 0.0093(18) -0.0036(19) 0.0162(19) O1W 0.041(2) 0.046(2) 0.070(3) 0.0055(19) 0.005(2) -0.018(2) O2W 0.104(6) 0.068(4) 0.063(5) -0.013(4) 0.024(4) -0.017(4) O2W' 0.104(6) 0.068(4) 0.063(5) -0.013(4) 0.024(4) -0.017(4) N1 0.033(2) 0.031(2) 0.026(2) 0.0023(17) 0.0075(18) 0.0025(17) N2 0.035(2) 0.033(2) 0.028(2) -0.0072(18) 0.0084(18) 0.0020(17) N3 0.031(2) 0.027(2) 0.0192(19) 0.0016(16) 0.0085(16) -0.0019(15) N4 0.057(3) 0.035(2) 0.027(2) 0.007(2) 0.024(2) 0.0068(18) N5 0.034(2) 0.040(2) 0.022(2) 0.0041(19) 0.0100(18) 0.0010(18) C1 0.044(3) 0.036(3) 0.041(3) 0.003(2) 0.007(2) 0.001(2) C2 0.057(4) 0.037(3) 0.051(4) 0.011(3) 0.008(3) -0.011(3) C3 0.050(4) 0.069(4) 0.042(3) 0.021(3) 0.005(3) -0.019(3) C4 0.034(3) 0.064(4) 0.032(3) 0.011(3) 0.009(2) -0.006(3) C5 0.048(4) 0.100(5) 0.034(3) 0.005(4) 0.027(3) -0.003(3) C6 0.039(3) 0.092(5) 0.036(3) -0.006(3) 0.015(3) 0.014(3) C7 0.035(3) 0.069(4) 0.029(3) -0.005(3) 0.007(2) 0.015(3) C8 0.040(3) 0.058(4) 0.046(4) -0.018(3) 0.004(3) 0.026(3) C9 0.050(4) 0.038(3) 0.061(4) -0.018(3) 0.002(3) 0.012(3) C10 0.049(3) 0.036(3) 0.040(3) -0.016(2) 0.011(3) -0.002(2) C11 0.027(3) 0.045(3) 0.021(2) 0.004(2) 0.0063(19) 0.001(2) C12 0.028(3) 0.044(3) 0.024(2) -0.004(2) 0.003(2) 0.007(2) C13 0.033(3) 0.026(2) 0.021(2) 0.0001(19) 0.007(2) -0.0027(18) C14 0.027(2) 0.021(2) 0.016(2) 0.0038(17) 0.0030(18) -0.0007(17) C15 0.030(3) 0.034(3) 0.015(2) 0.004(2) 0.0070(18) -0.0001(19) C16 0.072(4) 0.028(3) 0.032(3) 0.007(3) 0.028(3) 0.008(2) C17 0.054(3) 0.021(2) 0.028(3) 0.006(2) 0.019(2) 0.002(2) C18 0.032(3) 0.029(2) 0.021(2) 0.0038(19) 0.012(2) -0.0005(19) 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 Eu1 O1 . 2.331(3) yes Eu1 O4 4_575 2.344(3) yes Eu1 O3 2_646 2.398(3) yes Eu1 O5 . 2.513(4) yes Eu1 O1W . 2.530(4) yes Eu1 O6 . 2.555(3) yes Eu1 N2 . 2.570(4) yes Eu1 N1 . 2.582(4) yes Eu1 N3 . 2.597(4) yes O1 C13 . 1.272(5) ? O2 C13 . 1.238(5) ? O3 C18 . 1.246(5) ? O3 Eu1 2_656 2.398(3) ? O4 C18 . 1.250(6) ? O4 Eu1 4_576 2.344(3) ? O5 N5 . 1.260(5) ? O6 N5 . 1.270(5) ? O7 N5 . 1.223(6) ? O1W H1W1 . 0.96 ? O1W H1W2 . 0.96 ? O2W H2W1 . 0.97 ? O2W H2W2 . 0.867 ? O2W' H2W' . 0.97 ? O2W' H2W" . 0.87 ? N1 C1 . 1.332(6) ? N1 C11 . 1.360(6) ? N2 C10 . 1.327(6) ? N2 C12 . 1.372(6) ? N3 C14 . 1.334(5) ? N3 C17 . 1.335(6) ? N4 C16 . 1.326(6) ? N4 C15 . 1.337(6) ? C1 C2 . 1.383(7) ? C1 H1 . 0.9300 ? C2 C3 . 1.354(8) ? C2 H2 . 0.9300 ? C3 C4 . 1.401(9) ? C3 H3 . 0.9300 ? C4 C11 . 1.408(7) ? C4 C5 . 1.426(8) ? C5 C6 . 1.331(10) ? C5 H5 . 0.9300 ? C6 C7 . 1.437(8) ? C6 H6 . 0.9300 ? C7 C8 . 1.392(8) ? C7 C12 . 1.411(6) ? C8 C9 . 1.354(9) ? C8 H8 . 0.9300 ? C9 C10 . 1.386(7) ? C9 H9 . 0.9300 ? C10 H10 . 0.9300 ? C11 C12 . 1.437(8) ? C13 C14 . 1.501(6) ? C14 C15 . 1.406(6) ? C15 C18 . 1.514(6) ? C16 C17 . 1.376(6) ? C16 H16 . 0.9300 ? C17 H17 . 0.9300 ?