#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012043.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_2012043 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 698 _journal_page_last 701 _publ_section_title ; Polynuclear coordination compounds of alkali metal ions with organic chromophores ; loop_ _publ_author_name 'Centore, Roberto' 'Tuzi, Angela' _chemical_formula_moiety 'Na 1+, C17 H18 N3 O4 1-, 3.5H2 O1' _chemical_formula_sum 'C17 H25 N3 Na O7.5' _[local]_cod_chemical_formula_sum_orig 'C17 H25 N3 Na O7.50' _chemical_formula_iupac 'Na 1+, C17 H18 N3 O4 1-, 3.5H2 O1' _chemical_formula_weight 414.39 _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 9.023(3) _cell_length_b 11.818(3) _cell_length_c 19.400(5) _cell_angle_alpha 99.31(4) _cell_angle_beta 99.41(4) _cell_angle_gamma 93.36(2) _cell_volume 2006.3(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.372 _diffrn_ambient_temperature 293(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 Na1 .31425(15) .93508(12) .00863(7) .0399(4) Uani d . 1 . . Na Na2 .31211(15) .54319(12) -.02193(7) .0414(4) Uani d . 1 . . Na OW .4395(3) .7413(2) -.00645(14) .0462(7) Uani d . 1 . . O H1WW .4967 .7500 .0395 .046 Uiso d R 1 . . H H2WW .4603 .7439 -.0502 .046 Uiso d R 1 . . H O1WA .0862(3) .8443(2) -.06666(14) .0484(7) Uani d . 1 . . O HA11 .0827 .8749 -.1065 .048 Uiso d R 1 . . H HA21 .1015 .7744 -.0678 .048 Uiso d R 1 . . H O2WA .5508(3) 1.0210(2) .08154(12) .0392(6) Uani d . 1 . . O HA12 .5824 .9825 .1216 .039 Uiso d R 1 . . H HA22 .5197 1.0781 .1024 .039 Uiso d R 1 . . H O3WA .2089(3) 1.1190(3) .03208(17) .0684(9) Uani d . 1 . . O HA13 .2698 1.1644 .0690 .068 Uiso d R 1 . . H HA23 .1212 1.1295 .0309 .068 Uiso d R 1 . . H O1WB .4968(3) .5291(2) .08580(13) .0420(6) Uani d . 1 . . O HB11 .4779 .4825 .1222 .042 Uiso d R 1 . . H HB21 .4847 .5985 .1089 .042 Uiso d R 1 . . H O2WB .1273(3) .6269(2) .04455(14) .0503(7) Uani d . 1 . . O HB12 .1368 .5845 .0834 .050 Uiso d R 1 . . H HB22 .1620 .7032 .0645 .050 Uiso d R 1 . . H O3WB .1867(4) .3617(4) -.0247(3) .128(2) Uani d . 1 . . O HB13 .1683 .3838 -.0659 .128 Uiso d R 1 . . H HB23 .1800 .2952 -.0090 .128 Uiso d R 1 . . H O1A -.0890(3) 1.0637(3) .19002(14) .0544(7) Uani d . 1 . . O HO1A -.1698 1.0256 .1748 .054 Uiso d R 1 . . H O2A .2572(3) .8485(2) .10858(12) .0417(6) Uani d . 1 . . O HO2A .3479 .8203 .1307 .042 Uiso d R 1 . . H O3A .5448(3) .7676(2) .86538(13) .0430(6) Uani d . 1 . . O O4A .5983(3) .5956(2) .81752(14) .0482(7) Uani d . 1 . . O N1A .2211(3) 1.0501(3) .27302(15) .0359(7) Uani d . 1 . . N N2A .3314(4) .8893(3) .53123(16) .0444(8) Uani d . 1 . . N N3A .4020(4) .8026(3) .53558(16) .0430(8) Uani d . 1 . . N C1A -.0324(4) 1.1233(3) .2591(2) .0424(9) Uani d . 1 . . C H1A1 -.0558 1.0770 .2935 .042 Uiso calc R 1 . . H H1A2 -.0799 1.1947 .2673 .042 Uiso calc R 1 . . H C2A .1358(4) 1.1492(3) .26837(19) .0363(8) Uani d . 1 . . C H2A1 .1584 1.1834 .2287 .036 Uiso calc R 1 . . H H2A2 .1689 1.2057 .3112 .036 Uiso calc R 1 . . H C3A .1842(4) .8988(3) .16505(19) .0398(9) Uani d . 1 . . C H3A1 .1643 .8416 .1937 .040 Uiso calc R 1 . . H H3A2 .0885 .9240 .1453 .040 Uiso calc R 1 . . H C4A .2816(4) 1.0001(3) .21100(18) .0363(8) Uani d . 1 . . C H4A1 .3804 .9756 .2267 .036 Uiso calc R 1 . . H H4A2 .2946 1.0591 .1825 .036 Uiso calc R 1 . . H C5A .2482(4) 1.0072(3) .33512(18) .0345(8) Uani d . 1 . . C C6A .1954(4) 1.0587(3) .39622(19) .0418(9) Uani d . 1 . . C H6A .1393 1.1220 .3943 .042 Uiso calc R 1 . . H C7A .2255(5) 1.0169(3) .4584(2) .0445(9) Uani d . 1 . . C H7A .1894 1.0529 .4978 .045 Uiso calc R 1 . . H C8A .3079(4) .9229(3) .46448(19) .0384(8) Uani d . 1 . . C C9A .3612(4) .8715(3) .4044(2) .0432(9) Uani d . 1 . . C H9A .4181 .8087 .4069 .043 Uiso calc R 1 . . H C10A .3313(4) .9118(3) .34198(19) .0409(9) Uani d . 1 . . C H10A .3672 .8749 .3027 .041 Uiso calc R 1 . . H C11A .4287(4) .7757(3) .60524(18) .0359(8) Uani d . 1 . . C C12A .3822(4) .8405(3) .66379(19) .0404(9) Uani d . 1 . . C H12A .3261 .9028 .6579 .040 Uiso calc R 1 . . H C13A .4197(4) .8117(3) .72976(19) .0355(8) Uani d . 1 . . C H13A .3884 .8552 .7683 .035 Uiso calc R 1 . . H C14A .5037(4) .7186(3) .74023(18) .0322(8) Uani d . 1 . . C C15A .5438(4) .6524(3) .68086(19) .0387(8) Uani d . 1 . . C H15A .5956 .5877 .6860 .039 Uiso calc R 1 . . H C16A .5073(5) .6820(3) .6147(2) .0447(9) Uani d . 1 . . C H16A .5364 .6376 .5758 .045 Uiso calc R 1 . . H C17A .5521(4) .6923(3) .81244(18) .0318(8) Uani d . 1 . . C O1B -.1504(3) .4932(2) -.15853(14) .0455(7) Uani d . 1 . . O HO1B -.2321 .5417 -.1634 .045 Uiso d R 1 . . H O2B .1301(3) .6041(2) -.11419(13) .0436(6) Uani d . 1 . . O HO2B .0338 .5797 -.1317 .044 Uiso d R 1 . . H O3B -.4896(3) .7565(2) -.84210(15) .0514(7) Uani d . 1 . . O O4B -.3192(4) .9054(3) -.81746(17) .0693(10) Uani d . 1 . . O N1B .0430(3) .4580(3) -.27054(15) .0371(7) Uani d . 1 . . N N2B -.2023(4) .6048(3) -.52141(17) .0486(8) Uani d . 1 . . N N3B -.1385(4) .6920(3) -.53646(17) .0476(8) Uani d . 1 . . N C1B -.1853(4) .4065(3) -.2211(2) .0422(9) Uani d . 1 . . C H1B1 -.2468 .4368 -.2586 .042 Uiso calc R 1 . . H H1B2 -.2424 .3407 -.2112 .042 Uiso calc R 1 . . H C2B -.0415(4) .3692(3) -.2451(2) .0418(9) Uani d . 1 . . C H2B1 .0226 .3454 -.2058 .042 Uiso calc R 1 . . H H2B2 -.0668 .3028 -.2828 .042 Uiso calc R 1 . . H C3B .1762(5) .6198(3) -.17862(19) .0456(10) Uani d . 1 . . C H3B1 .2741 .6633 -.1678 .046 Uiso calc R 1 . . H H3B2 .1053 .6649 -.2031 .046 Uiso calc R 1 . . H C4B .1862(4) .5087(3) -.22749(19) .0397(9) Uani d . 1 . . C H4B1 .2562 .5227 -.2588 .040 Uiso calc R 1 . . H H4B2 .2273 .4535 -.1992 .040 Uiso calc R 1 . . H C5B -.0122(4) .4935(3) -.33279(19) .0377(8) Uani d . 1 . . C C6B -.1438(4) .4389(3) -.3777(2) .0441(9) Uani d . 1 . . C H6B -.1930 .3754 -.3658 .044 Uiso calc R 1 . . H C7B -.2005(5) .4775(4) -.4383(2) .0477(10) Uani d . 1 . . C H7B -.2869 .4388 -.4673 .048 Uiso calc R 1 . . H C8B -.1329(5) .5729(3) -.45788(19) .0433(9) Uani d . 1 . . C C9B .0017(4) .6251(3) -.4156(2) .0433(9) Uani d . 1 . . C H9B .0524 .6866 -.4289 .043 Uiso calc R 1 . . H C10B .0594(4) .5868(3) -.35506(19) .0397(9) Uani d . 1 . . C H10B .1488 .6234 -.3276 .040 Uiso calc R 1 . . H C11B -.2084(4) .7191(3) -.60297(19) .0419(9) Uani d . 1 . . C C12B -.3425(5) .6663(4) -.6436(2) .0493(10) Uani d . 1 . . C H12B -.3965 .6100 -.6271 .049 Uiso calc R 1 . . H C13B -.3971(4) .6963(3) -.7084(2) .0438(9) Uani d . 1 . . C H13B -.4859 .6585 -.7357 .044 Uiso calc R 1 . . H C14B -.3197(4) .7830(3) -.73297(19) .0363(8) Uani d . 1 . . C C15B -.1860(4) .8363(3) -.6905(2) .0432(9) Uani d . 1 . . C H15B -.1329 .8944 -.7060 .043 Uiso calc R 1 . . H C16B -.1317(5) .8058(3) -.6274(2) .0472(10) Uani d . 1 . . C H16B -.0424 .8430 -.6003 .047 Uiso calc R 1 . . H C17B -.3783(4) .8162(3) -.8023(2) .0414(9) 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 Na1 .0333(7) .0458(8) .0411(8) -.0039(6) .0128(6) .0052(6) Na2 .0332(8) .0487(9) .0453(8) .0011(6) .0152(6) .0092(7) OW .0455(16) .0506(16) .0453(15) -.0017(12) .0157(12) .0110(12) O1WA .0451(16) .0466(15) .0527(16) .0016(13) .0137(13) .0022(13) O2WA .0396(14) .0449(15) .0345(13) .0008(11) .0107(11) .0078(11) O3WA .0399(17) .075(2) .083(2) .0083(15) .0114(15) -.0086(18) O1WB .0456(15) .0426(14) .0419(14) .0026(12) .0195(12) .0075(11) O2WB .0520(17) .0526(16) .0484(16) -.0071(13) .0217(13) .0061(13) O3WB .060(2) .088(3) .247(6) -.011(2) .011(3) .085(4) O1A .0367(15) .0706(19) .0508(17) -.0122(14) .0039(13) .0053(14) O2A .0399(14) .0464(15) .0391(14) .0060(12) .0132(11) .0011(12) O3A .0499(16) .0430(15) .0381(14) .0026(12) .0137(12) .0071(12) O4A .0528(17) .0501(16) .0517(16) .0173(13) .0218(13) .0213(13) N1A .0334(16) .0425(17) .0335(16) .0028(13) .0112(13) .0061(13) N2A .0491(19) .0470(19) .0398(18) .0075(16) .0125(15) .0101(15) N3A .0455(19) .0481(19) .0370(17) .0054(16) .0103(14) .0089(14) C1A .041(2) .042(2) .047(2) .0051(17) .0138(17) .0097(17) C2A .037(2) .0365(19) .0363(19) .0013(16) .0076(16) .0084(15) C3A .035(2) .043(2) .044(2) .0013(16) .0187(16) .0042(17) C4A .0349(19) .041(2) .0344(19) -.0033(16) .0129(15) .0070(16) C5A .0322(18) .0377(19) .0335(19) -.0001(15) .0098(15) .0030(15) C6A .049(2) .039(2) .041(2) .0132(17) .0163(17) .0045(16) C7A .054(2) .048(2) .035(2) .0075(19) .0187(18) .0035(17) C8A .039(2) .042(2) .035(2) .0024(17) .0086(16) .0085(16) C9A .043(2) .045(2) .045(2) .0118(17) .0139(18) .0076(17) C10A .047(2) .047(2) .0329(19) .0118(18) .0173(17) .0042(16) C11A .0326(19) .039(2) .037(2) -.0012(15) .0102(15) .0056(16) C12A .040(2) .038(2) .047(2) .0073(16) .0152(17) .0082(17) C13A .0329(19) .039(2) .038(2) .0042(16) .0171(15) .0067(16) C14A .0271(17) .0326(18) .0380(19) -.0045(14) .0116(15) .0064(15) C15A .041(2) .0332(19) .044(2) .0088(16) .0139(17) .0048(16) C16A .051(2) .046(2) .039(2) .0081(19) .0172(18) .0026(17) C17A .0218(16) .0333(19) .043(2) -.0025(14) .0126(15) .0101(16) O1B .0314(14) .0526(16) .0562(16) .0048(12) .0192(12) .0085(13) O2B .0363(14) .0578(16) .0370(14) -.0055(12) .0120(11) .0068(12) O3B .0463(16) .0387(15) .0611(18) -.0017(13) -.0080(14) .0048(13) O4B .066(2) .067(2) .072(2) -.0225(17) -.0117(17) .0360(17) N1B .0307(15) .0439(17) .0391(17) -.0010(13) .0137(13) .0084(14) N2B .052(2) .051(2) .0453(19) .0027(17) .0183(16) .0042(16) N3B .054(2) .0456(19) .0455(19) .0040(16) .0178(16) .0055(15) C1B .033(2) .044(2) .053(2) -.0011(16) .0157(17) .0131(18) C2B .048(2) .0330(19) .049(2) .0057(17) .0173(18) .0118(17) C3B .050(2) .049(2) .039(2) -.0083(18) .0159(18) .0069(17) C4B .0307(19) .052(2) .039(2) .0050(16) .0119(16) .0106(17) C5B .041(2) .0342(19) .041(2) .0045(16) .0209(17) .0024(16) C6B .046(2) .041(2) .045(2) -.0057(18) .0092(18) .0073(17) C7B .045(2) .050(2) .044(2) -.0056(19) .0051(18) .0014(18) C8B .053(2) .047(2) .032(2) .0087(19) .0150(18) .0031(16) C9B .050(2) .040(2) .044(2) .0018(18) .0226(19) .0064(17) C10B .042(2) .040(2) .037(2) -.0007(17) .0140(16) .0006(16) C11B .049(2) .042(2) .037(2) .0099(18) .0136(18) .0036(16) C12B .051(2) .050(2) .054(3) .0015(19) .025(2) .015(2) C13B .033(2) .046(2) .054(2) -.0008(17) .0117(18) .0089(18) C14B .0338(19) .0325(18) .044(2) .0086(15) .0120(16) .0051(16) C15B .040(2) .039(2) .049(2) -.0043(17) .0038(18) .0083(17) C16B .045(2) .045(2) .048(2) -.0046(18) .0037(19) .0035(18) C17B .039(2) .035(2) .051(2) .0074(17) .0077(18) .0091(17) 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 Na1 O2WA 2_675 2.394(3) yes Na1 O1WA . 2.402(3) yes Na1 O2WA . 2.425(3) yes Na1 O3WA . 2.429(3) yes Na1 O2A . 2.445(3) yes Na1 OW . 2.608(3) yes Na1 Na1 2_675 3.692(3) no Na2 O3WB . 2.354(4) yes Na2 O1WB 2_665 2.402(3) yes Na2 O2WB . 2.431(3) yes Na2 O2B . 2.452(3) yes Na2 O1WB . 2.486(3) yes Na2 OW . 2.498(3) yes Na2 Na2 2_665 3.606(3) no O2WA Na1 2_675 2.394(3) no O1WB Na2 2_665 2.402(3) no O1A C1A . 1.408(5) no O2A C3A . 1.435(4) no O3A C17A . 1.259(4) yes O4A C17A . 1.252(4) yes N1A C5A . 1.373(4) yes N1A C2A . 1.445(4) no N1A C4A . 1.455(4) no N2A N3A . 1.245(4) yes N2A C8A . 1.402(5) yes N3A C11A . 1.424(5) yes C1A C2A . 1.505(5) no C3A C4A . 1.508(5) no C5A C10A . 1.402(5) yes C5A C6A . 1.410(5) yes C6A C7A . 1.369(5) yes C7A C8A . 1.382(5) yes C8A C9A . 1.396(5) yes C9A C10A . 1.364(5) yes C11A C16A . 1.371(5) no C11A C12A . 1.401(5) no C12A C13A . 1.371(5) no C13A C14A . 1.396(5) no C14A C15A . 1.395(5) no C14A C17A . 1.485(5) no C15A C16A . 1.378(5) no O1B C1B . 1.434(5) no O2B C3B . 1.416(4) no O3B C17B . 1.260(5) yes O4B C17B . 1.252(5) yes N1B C5B . 1.369(5) yes N1B C4B . 1.456(5) no N1B C2B . 1.458(5) no N2B N3B . 1.249(5) yes N2B C8B . 1.407(5) yes N3B C11B . 1.434(5) yes C1B C2B . 1.514(5) no C3B C4B . 1.507(5) no C5B C6B . 1.405(5) yes C5B C10B . 1.408(5) yes C6B C7B . 1.363(6) yes C7B C8B . 1.386(6) yes C8B C9B . 1.397(6) yes C9B C10B . 1.362(5) yes C11B C12B . 1.384(6) no C11B C16B . 1.391(6) no C12B C13B . 1.381(6) no C13B C14B . 1.396(5) no C14B C15B . 1.396(5) no C14B C17B . 1.486(5) no C15B C16B . 1.355(5) no _cod_database_code 2012043