#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004912.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_2004912 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume 'C52' _journal_page_first 1190 _journal_page_last 1193 _publ_section_title ; The \b Form of the Macrocyclic Complex [Eu(NCS)~3~(C~22~H~26~N~6~)] ; _chemical_formula_iupac '[Eu (N C S)3 (C22 H26 N6)]' _chemical_formula_sum 'C25 H26 Eu N9 S3' _chemical_formula_weight 700.68 _symmetry_cell_setting 'triclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.131(3) _cell_length_b 10.052(4) _cell_length_c 18.473(4) _cell_angle_alpha 100.75(4) _cell_angle_beta 101.52(4) _cell_angle_gamma 99.03(4) _cell_volume 1423.6(9) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.635 _cell_measurement_temperature 297(2) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Eu 1 .51036(3) .25399(2) .245810(12) .03867(9) S1 1 .1796(2) .41857(13) .02167(8) .0630(3) S2 1 .8567(2) .05872(15) .43589(8) .0637(3) S3 1 .3776(4) .7060(2) .29471(13) .1366(10) C1 1 .2828(6) .3454(5) .0824(2) .0477(10) C2 1 .7785(5) .1019(5) .3579(3) .0478(10) C3 1 .3382(8) .5372(7) .2829(3) .071(2) N1 1 .3557(6) .2924(5) .1255(2) .0641(11) N2 1 .7236(6) .1353(5) .3029(2) .0629(11) N3 1 .3270(6) .4220(5) .2760(3) .0716(12) N4 1 .4904(4) .0270(3) .1438(2) .0402(7) N5 1 .2493(4) .0561(4) .2187(2) .0521(9) N6 1 .4009(5) .1952(4) .3641(2) .0543(10) N7 1 .6544(5) .4073(4) .3836(2) .0521(9) N8 1 .7233(6) .4804(4) .2607(3) .0619(11) N9 1 .7241(5) .2510(4) .1548(2) .0492(9) C4 1 .6175(5) .0114(5) .1080(2) .0441(9) C5 1 .6232(7) -0.1154(5) .0640(3) .0634(13) H5 1 .7122(7) -0.1238(5) .0398(3) .076 C6 1 .4964(8) -0.2277(6) .0566(3) .074(2) H6 1 .5003(8) -0.3136(6) .0285(3) .088 C7 1 .3647(7) -0.2127(5) .0906(3) .0642(13) H7 1 .2760(7) -0.2873(5) .0849(3) .077 C8 1 .3650(5) -.0835(4) .1339(2) .0441(9) C9 1 .2253(5) -.0605(5) .1738(2) .0472(10) C10 1 .0746(7) -0.1777(5) .1587(3) .0675(14) H101 1 .027(3) -0.207(2) .1050(3) .081 H102 1 -.011(2) -0.1473(11) .1834(16) .081 H100 1 .1114(10) -0.2532(14) .1779(17) .081 C11 1 .1385(6) .0838(6) .2716(3) .070(2) H110 1 .0365(6) .0114(6) .2585(3) .084 H111 1 .1043(6) .1717(6) .2705(3) .084 C12 1 .2460(7) .0868(6) .3484(3) .071(2) H121 1 .1819(7) .1065(6) .3868(3) .085 H120 1 .2773(7) -.0022(6) .3492(3) .085 C13 1 .4874(7) .2409(5) .4313(3) .0588(12) C14 1 .4594(9) .1821(8) .4981(4) .093(2) H140 1 .562(2) .156(4) .5211(15) .111 H141 1 .368(4) .103(3) .4813(5) .111 H142 1 .431(6) .2506(16) .5345(12) .111 C15 1 .6230(6) .3648(5) .4452(3) .0575(12) C16 1 .7051(8) .4401(7) .5186(3) .079(2) H16 1 .6838(8) .4072(7) .5603(3) .094 C17 1 .8156(9) .5609(9) .5285(4) .095(2) H17 1 .8704(9) .6124(9) .5770(4) .114 C18 1 .8459(8) .6065(7) .4663(4) .090(2) H18 1 .9209(8) .6899(7) .4723(4) .108 C19 1 .7638(6) .5276(5) .3932(3) .0645(14) C20 1 .7930(8) .5682(5) .3228(4) .076(2) C21 1 .9030(9) .7069(8) .3310(6) .158(5) H200 1 .915(8) .762(3) .3807(15) .190 H201 1 .851(5) .752(3) .294(3) .190 H202 1 1.014(3) .6954(9) .324(4) .190 C22 1 .7549(8) .4995(5) .1875(3) .076(2) H221 1 .8305(8) .5878(5) .1938(3) .091 H220 1 .6480(8) .4972(5) .1523(3) .091 C23 1 .8371(7) .3826(5) .1579(3) .0688(15) H230 1 .8533(7) .3870(5) .1077(3) .083 H231 1 .9483(7) .3899(5) .1912(3) .083 C24 1 .7448(5) .1394(5) .1156(2) .0477(10) C25 1 .8885(7) .1291(6) .0752(3) .073(2) H250 1 .935(3) .049(2) .0828(18) .088 H251 1 .977(2) .2106(18) .0953(15) .088 H252 1 .8450(12) .121(4) .0220(4) .088