#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2012426.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_2012426 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2002 _journal_volume 58 _journal_page_first m61 _journal_page_last m64 _publ_section_title ; catena-Poly[pentaaquabis{N-(6-amino-3,4-dihydro-3-methyl-5-nitroso- 4-oxopyrimidin-2-yl)glycinate}strontium monohydrate]: coordination polymer chains linked by hydrogen bonds into a three-dimensional framework ; loop_ _publ_author_name 'Glidewell, Christopher' 'Low, John N.' "Arranz Mascar\'os, Paloma" 'Cuesta Martos, Rafael' "Guti\'errez Valero, M^a^ Dolores" _chemical_formula_moiety 'C14 H26 N10 O13 Sr, H2 O' _chemical_formula_sum 'C14 H28 N10 O14 Sr' _chemical_formula_weight 648.08 _symmetry_cell_setting monoclinic _symmetry_space_group_name_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 25.0078(8) _cell_length_b 6.74160(10) _cell_length_c 14.3677(4) _cell_angle_alpha 90.00 _cell_angle_beta 92.4950(10) _cell_angle_gamma 90.00 _cell_volume 2419.99(11) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.779 _diffrn_ambient_temperature 120(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 Sr1 .278327(10) .14831(4) .407412(18) .01843(11) Uani d . 1 . . Sr N11 .01874(9) .2683(4) .53178(17) .0208(5) Uani d . 1 . . N C12 .05038(11) .2338(4) .4614(2) .0205(6) Uani d . 1 . . C N12 .10277(9) .2441(4) .47859(17) .0220(5) Uani d . 1 . . N C121 .12639(11) .3021(4) .5692(2) .0218(6) Uani d . 1 . . C C122 .18571(11) .3467(4) .5615(2) .0210(6) Uani d . 1 . . C O121 .20475(8) .3312(3) .48286(15) .0266(5) Uani d . 1 . . O O122 .21081(8) .3955(3) .63527(15) .0262(5) Uani d . 1 . . O C13 .06986(12) .1649(5) .2968(2) .0264(7) Uani d . 1 . . C N13 .03225(9) .1908(4) .37172(17) .0214(5) Uani d . 1 . . N C14 -.02214(11) .1642(4) .3499(2) .0213(6) Uani d . 1 . . C O14 -.03737(8) .1097(3) .27222(15) .0289(5) Uani d . 1 . . O C15 -.05790(11) .2048(4) .4251(2) .0194(6) Uani d . 1 . . C N15 -.11010(10) .1790(4) .40233(18) .0234(5) Uani d . 1 . . N O15 -.14334(8) .2143(3) .46589(15) .0264(5) Uani d . 1 . . O C16 -.03460(11) .2595(4) .5153(2) .0210(6) Uani d . 1 . . C N16 -.06507(10) .3018(4) .58490(18) .0240(5) Uani d . 1 . . N N21 .45799(10) -.1293(3) .17412(17) .0204(5) Uani d . 1 . . N C22 .42906(11) -.1471(4) .0951(2) .0193(6) Uani d . 1 . . C N22 .37728(9) -.1013(4) .09359(17) .0202(5) Uani d . 1 . . N C221 .35075(11) -.0345(4) .17601(19) .0208(6) Uani d . 1 . . C C222 .32671(11) -.2006(4) .2331(2) .0198(6) Uani d . 1 . . C O221 .31165(8) -.1533(3) .31213(14) .0227(4) Uani d . 1 . . O O222 .32238(9) -.3706(3) .19718(15) .0276(5) Uani d . 1 . . O C23 .41327(11) -.2412(5) -.0713(2) .0233(6) Uani d . 1 . . C N23 .44894(9) -.2118(4) .01147(16) .0196(5) Uani d . 1 . . N C24 .50256(11) -.2608(4) .0059(2) .0206(6) Uani d . 1 . . C O24 .51986(8) -.3288(3) -.06648(14) .0259(5) Uani d . 1 . . O C25 .53598(11) -.2266(4) .0896(2) .0197(6) Uani d . 1 . . C N25 .58752(9) -.2685(4) .07911(17) .0223(5) Uani d . 1 . . N O25 .62163(8) -.2452(3) .14750(14) .0243(4) Uani d . 1 . . O C26 .51094(11) -.1593(4) .1726(2) .0205(6) Uani d . 1 . . C N26 .54082(10) -.1304(4) .24855(17) .0250(6) Uani d . 1 . . N O1 .25470(8) .3568(3) .26200(14) .0247(5) Uani d . 1 . . O O2 .34375(8) .1136(3) .55056(15) .0255(5) Uani d . 1 . . O O3 .29895(8) .5366(3) .44185(14) .0227(4) Uani d . 1 . . O O4 .24605(8) -.1119(3) .52799(15) .0299(5) Uani d . 1 . . O O5 .19435(8) -.0023(3) .32021(15) .0260(5) Uani d . 1 . . O O6 .15973(9) -.3963(3) .29473(16) .0298(5) Uani d . 1 . . O H12 .1242 .2149 .4336 .026 Uiso calc R 1 . . H H12A .1218 .1936 .6146 .026 Uiso calc R 1 . . H H12B .1079 .4212 .5921 .026 Uiso calc R 1 . . H H13A .0914 .0454 .3088 .040 Uiso calc R 1 . . H H13B .0935 .2807 .2948 .040 Uiso calc R 1 . . H H13C .0498 .1513 .2371 .040 Uiso calc R 1 . . H H16A -.0504 .3343 .6396 .029 Uiso calc R 1 . . H H16B -.1001 .2977 .5768 .029 Uiso calc R 1 . . H H22 .3584 -.1119 .0407 .024 Uiso calc R 1 . . H H22A .3219 .0590 .1565 .025 Uiso calc R 1 . . H H22B .3769 .0393 .2164 .025 Uiso calc R 1 . . H H23A .3842 -.3314 -.0561 .035 Uiso calc R 1 . . H H23B .4336 -.2987 -.1215 .035 Uiso calc R 1 . . H H23C .3982 -.1133 -.0916 .035 Uiso calc R 1 . . H H26A .5261 -.0916 .3000 .030 Uiso calc R 1 . . H H26B .5756 -.1498 .2481 .030 Uiso calc R 1 . . H H11C .2817 .4222 .2405 .030 Uiso d R 1 . . H H12D .2337 .2858 .2165 .030 Uiso d R 1 . . H H21C .3793 .1390 .5398 .031 Uiso d R 1 . . H H22D .3489 .0223 .5938 .031 Uiso d R 1 . . H H31C .3052 .6360 .4020 .027 Uiso d R 1 . . H H32D .2696 .5802 .4805 .027 Uiso d R 1 . . H H41C .2111 -.1501 .5350 .036 Uiso d R 1 . . H H42D .2670 -.1227 .5810 .036 Uiso d R 1 . . H H51C .1875 -.1460 .3263 .031 Uiso d R 1 . . H H51D .1976 .0242 .2603 .031 Uiso d R 1 . . H H61C .1412 -.3777 .2341 .036 Uiso d R 1 . . H H62D .1916 -.4864 .2983 .036 Uiso d R 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 Sr1 .01743(15) .02178(16) .01626(15) .00020(10) .00287(10) .00017(10) N11 .0192(12) .0236(12) .0197(12) -.0001(9) .0027(10) .0017(10) C12 .0194(13) .0204(14) .0217(15) -.0006(11) .0018(11) .0020(11) N12 .0201(12) .0271(14) .0190(13) -.0012(10) .0030(10) -.0008(10) C121 .0205(14) .0264(15) .0186(14) .0001(11) .0031(11) .0000(12) C122 .0199(13) .0206(14) .0223(15) .0032(11) .0000(11) .0016(11) O121 .0208(10) .0371(12) .0221(11) -.0003(9) .0041(9) -.0047(9) O122 .0247(10) .0308(11) .0227(11) .0022(9) -.0027(9) -.0031(9) C13 .0216(14) .0361(17) .0217(15) -.0011(12) .0052(12) .0001(13) N13 .0180(11) .0290(13) .0173(12) -.0003(10) .0029(10) .0006(10) C14 .0199(13) .0235(15) .0204(15) -.0012(11) .0000(11) .0025(11) O14 .0251(11) .0422(13) .0195(11) -.0041(9) .0011(9) -.0011(9) C15 .0161(12) .0231(14) .0191(14) .0021(10) .0018(11) .0015(11) N15 .0217(12) .0234(13) .0251(14) -.0002(9) .0019(10) .0046(10) O15 .0184(10) .0325(11) .0288(12) -.0006(9) .0053(9) .0001(9) C16 .0209(14) .0205(14) .0217(15) .0004(11) .0028(11) .0039(11) N16 .0185(12) .0322(14) .0215(13) -.0001(10) .0022(10) -.0006(11) N21 .0210(12) .0236(13) .0166(12) .0008(9) .0020(10) -.0001(9) C22 .0218(13) .0188(13) .0176(14) -.0001(11) .0040(11) .0006(11) N22 .0201(11) .0242(12) .0165(12) .0013(9) .0038(9) -.0008(10) C221 .0214(14) .0227(14) .0187(14) .0010(11) .0068(11) -.0018(11) C222 .0162(13) .0261(14) .0172(14) .0001(11) .0021(11) .0007(11) O221 .0239(10) .0263(11) .0183(10) .0010(8) .0048(8) -.0015(8) O222 .0365(12) .0241(11) .0229(11) -.0053(9) .0102(9) -.0045(9) C23 .0212(14) .0300(16) .0187(14) -.0011(12) .0009(11) -.0010(12) N23 .0210(12) .0225(12) .0156(12) .0017(9) .0038(10) .0003(9) C24 .0227(14) .0206(14) .0187(14) -.0006(11) .0038(11) .0024(11) O24 .0272(11) .0330(12) .0181(11) .0043(9) .0073(9) -.0033(9) C25 .0195(13) .0229(14) .0170(14) .0003(11) .0037(11) .0005(11) N25 .0224(12) .0237(13) .0210(13) .0012(10) .0027(10) .0032(10) O25 .0211(10) .0295(12) .0223(11) .0025(8) .0011(8) .0030(9) C26 .0221(14) .0207(14) .0189(14) .0013(11) .0045(11) .0010(11) N26 .0221(12) .0374(15) .0157(12) .0033(10) .0025(10) -.0010(10) O1 .0245(10) .0290(11) .0204(11) -.0069(8) .0013(9) .0024(8) O2 .0214(10) .0331(12) .0222(11) -.0022(8) .0028(8) .0053(9) O3 .0216(10) .0236(11) .0233(11) -.0002(8) .0070(9) .0012(8) O4 .0206(10) .0436(14) .0255(12) -.0060(9) .0009(9) .0074(10) O5 .0252(11) .0303(11) .0224(11) -.0026(9) .0012(9) .0004(9) O6 .0284(11) .0329(12) .0279(12) .0019(9) -.0009(9) -.0010(10) 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 Sr1 O121 . 2.501(2) y Sr1 O1 . 2.566(2) y Sr1 O2 . 2.582(2) y Sr1 O5 . 2.604(2) y N11 C12 . 1.331(4) no C12 N13 . 1.379(4) no N13 C14 . 1.394(3) no C14 C15 . 1.458(4) no C15 C16 . 1.446(4) no C16 N11 . 1.346(4) no C12 N12 . 1.325(4) no C13 N13 . 1.470(4) no C14 O14 . 1.220(4) no C15 N15 . 1.343(4) no N15 O15 . 1.284(3) y C16 N16 . 1.314(4) y Sr1 O221 . 2.608(2) y Sr1 O4 . 2.617(2) y Sr1 O3 . 2.710(2) y Sr1 O25 2_655 2.751(2) y N12 C121 . 1.460(4) no N12 H12 . .8800 no C121 C122 . 1.522(4) no C121 H12A . .9900 no C121 H12B . .9900 no C122 O121 . 1.250(4) no C122 O122 . 1.252(4) no C13 H13A . .9800 no C13 H13B . .9800 no C13 H13C . .9800 no N16 H16A . .8800 no N16 H16B . .8800 no N21 C22 . 1.325(4) no C22 N23 . 1.390(4) no N23 C24 . 1.387(4) no C24 C25 . 1.453(4) no C25 C26 . 1.445(4) no C26 N21 . 1.341(4) no C22 N22 . 1.330(4) no C23 N23 . 1.469(4) no C24 O24 . 1.232(3) no C25 N25 . 1.334(4) no N25 O25 . 1.282(3) y C26 N26 . 1.310(4) y N22 C221 . 1.454(3) no N22 H22 . .8800 no C221 C222 . 1.526(4) no C221 H22A . .9900 no C221 H22B . .9900 no C222 O221 . 1.253(3) no C222 O222 . 1.260(3) no C23 H23A . .9800 no C23 H23B . .9800 no C23 H23C . .9800 no N26 H26A . .8800 no N26 H26B . .8800 no O1 H11C . .8742 no O1 H12D . .9498 no O2 H21C . .9239 no O2 H22D . .8795 no O3 H31C . .8996 no O3 H32D . .9842 no O4 H41C . .9209 no O4 H42D . .9082 no O5 H51C . .9884 no O5 H51D . .8868 no O6 H61C . .9770 no O6 H62D . 1.0008 no