data_2005039
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	1357
_journal_page_last    	1359
_publ_section_title    	
;
The First \m~4~-Se Spiro-Type Fe~4~Se~3~ Cluster: [(\m-4-CH~3~-
C~6~H~4~Se)Fe~2~(CO)~6~]~2~(\m~4~-Se)
;
_chemical_formula_iupac    	'[Fe4 Se (C7 H7 Se)2 (C O)12]'
_chemical_formula_sum    	'C26 H14 Fe4 O12 Se3'
_chemical_formula_weight    	978.64
_symmetry_cell_setting    	monoclinic
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'1/2+x,1/2-y,1/2+z'
'-x,-y,-z'
'1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'P 21/n'
_cell_length_a    	11.059(2)
_cell_length_b    	32.367(6)
_cell_length_c    	18.933(3)
_cell_angle_alpha    	90
_cell_angle_beta    	97.41(3)
_cell_angle_gamma    	90
_cell_volume    	6720(2)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.934
_cell_measurement_temperature    	294
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_u_iso_or_equiv
Se(1) .9447(2) .0927(1) .8115(1) .048(1)
Se(2) .7236(2) .0390(1) .8177(1) .046(1)
Se(3) 1.1861(2) .0640(1) .8846(1) .048(1)
Fe(1) .7508(3) .0976(1) .7444(2) .043(1)
Fe(2) .8873(3) .0320(1) .7475(2) .048(1)
Fe(3) 1.1284(3) .1296(1) .8339(2) .049(1)
Fe(4) 1.0213(3) .0972(1) .9334(2) .050(1)
O(1) .5802(12) .0660(4) .6278(7) .077(3)
O(2) .5867(14) .1536(4) .8070(7) .084(3)
O(3) .8317(14) .1618(5) .6516(8) .098(3)
O(4) 1.0123(15) -.0374(5) .8277(9) .111(3)
O(5) 1.0674(13) .0496(5) .6527(8) .089(3)
O(6) .7370(12) -.0146(4) .6353(8) .086(3)
O(7) 1.2742(15) .1236(5) .7156(9) .101(3)
O(8) 1.0122(14) .2067(5) .7842(10) .112(3)
O(9) 1.2886(14) .1776(4) .9396(8) .092(3)
O(10) .8999(13) .0268(4) .9903(8) .083(3)
O(11) 1.1691(17) .1217(6) 1.0655(9) .134(3)
O(12) .8433(16) .1599(5) .9529(10) .127(3)
C(1) .6478(18) .0791(6) .6733(10) .052(3)
C(2) .6548(17) .1323(5) .7826(10) .045(3)
C(3) .8032(18) .1359(6) .6847(11) .065(3)
C(4) .9663(18) -.0103(6) .7970(11) .062(3)
C(5) .9973(18) .0432(6) .6893(11) .053(3)
C(6) .7957(18) .0032(7) .6806(11) .063(3)
C(7) 1.2159(19) .1271(7) .7609(12) .071(3)
C(8) 1.0527(17) .1755(6) .8047(11) .060(3)
C(9) 1.2290(17) .1577(6) .8993(11) .055(3)
C(10) .9470(17) .0547(7) .9668(10) .057(3)
C(11) 1.1143(21) .1116(8) 1.0131(13) .092(3)
C(12) .9130(20) .1351(7) .9436(12) .079(3)
C(13) .5816(16) .0080(5) .7785(9) .040(3)
C(14) .4694(18) .0262(7) .7645(10) .062(3)
C(15) .3663(16) .0027(6) .7411(9) .047(3)
C(16) .3723(18) -.0387(6) .7325(10) .059(3)
C(17) .4843(19) -.0574(6) .7479(10) .062(3)
C(18) .5871(17) -.0346(6) .7698(9) .050(3)
C(19) .2587(17) -.0646(6) .7094(10) .077(3)
C(20) 1.3364(16) .0679(5) .9472(10) .042(3)
C(21) 1.3532(17) .0442(6) 1.0075(10) .059(3)
C(22) 1.4650(18) .0433(6) 1.0496(11) .063(3)
C(23) 1.5634(16) .0648(6) 1.0328(10) .046(3)
C(24) 1.5466(17) .0887(6) .9711(10) .054(3)
C(25) 1.4344(16) .0890(5) .9285(10) .050(3)
C(26) 1.6833(17) .0633(6) 1.0802(10) .077(3)
Se(4) 1.1501(2) .1894(1) .4165(1) .055(1)
Se(5) .9155(2) .1665(1) .3272(1) .055(1)
Se(6) 1.3757(2) .1394(1) .4142(1) .050(1)
Fe(5) 1.0931(3) .1996(1) .2929(2) .061(1)
Fe(6) .9723(3) .2287(1) .3900(2) .050(1)
Fe(7) 1.2011(3) .1262(1) .4735(2) .044(1)
Fe(8) 1.3321(3) .1916(1) .4960(2) .052(1)
O(13) .9749(15) .2355(5) .1618(10) .120(3)
O(14) 1.2746(15) .2630(6) .2985(11) .142(3)
O(15) 1.2031(17) .1289(5) .2317(9) .124(3)
O(16) .8108(15) .2193(5) .5002(9) .110(3)
O(17) 1.0978(13) .3010(4) .4520(9) .090(3)
O(18) .8244(13) .2789(4) .2871(9) .089(3)
O(19) 1.0350(16) .1444(5) .5752(9) .114(3)
O(20) 1.3228(12) .0656(4) .5743(8) .081(3)
O(21) 1.0544(13) .0688(4) .3793(8) .091(3)
O(22) 1.5001(13) .1605(4) .6152(8) .090(3)
O(23) 1.4883(16) .2570(5) .4508(10) .138(3)
O(24) 1.1977(15) .2349(5) .5961(9) .110(3)
C(27) 1.0194(20) .2201(7) .2163(13) .085(3)
C(28) 1.2037(21) .2376(6) .2940(12) .073(3)
C(29) 1.1646(21) .1562(7) .2565(12) .087(3)
C(30) .8733(19) .2225(6) .4565(12) .068(3)
C(31) 1.0514(17) .2724(6) .4270(10) .053(3)
C(32) .8763(20) .2587(7) .3278(12) .078(3)
C(33) 1.0978(21) .1380(7) .5316(13) .085(3)
C(34) 1.2787(18) .0900(6) .5332(11) .053(3)
C(35) 1.1118(17) .0914(6) .4155(10) .052(3)
C(36) 1.4325(19) .1723(6) .5681(11) .061(3)
C(37) 1.4245(21) .2320(7) .4700(13) .091(3)
C(38) 1.2552(21) .2192(7) .5546(13) .088(3)
C(39) .7690(17) .1750(5) .2591(10) .049(3)
C(40) .7667(19) .1656(6) .1889(10) .064(3)
C(41) .6546(21) .1681(7) .1467(12) .084(3)
C(42) .5535(22) .1810(7) .1724(14) .090(3)
C(43) .5538(22) .1909(7) .2415(14) .106(3)
C(44) .6633(18) .1880(6) .2880(11) .067(3)
C(45) .4345(19) .1844(7) .1216(11) .117(3)
C(46) 1.5152(16) .1076(5) .4489(9) .041(3)
C(47) 1.5137(17) .0649(6) .4447(10) .055(3)
C(48) 1.6139(16) .0412(6) .4587(9) .045(3)
C(49) 1.7291(18) .0608(7) .4771(10) .060(3)
C(50) 1.7294(19) .1028(7) .4861(11) .072(3)
C(51) 1.6233(17) .1268(6) .4699(10) .056(3)
C(52) 1.8445(17) .0338(6) .4933(11) .081(3)
H(14A) .4627 .0555 .7712 .080
H(15A) .2883 .0159 .7303 .080
H(17A) .4888 -.0869 .7429 .080
H(18A) .6644 -.0483 .7794 .080
H(19A) .1891 -.0467 .7010 .080
H(19B) .2684 -.0793 .6665 .080
H(19C) .2469 -.0839 .7463 .080
H(21A) 1.2853 .0290 1.0211 .080
H(22A) 1.4751 .0265 1.0918 .080
H(24A) 1.6136 .1045 .9579 .080
H(25A) 1.4242 .1042 .8846 .080
H(26A) 1.6765 .0456 1.1202 .080
H(26B) 1.7447 .0526 1.0536 .080
H(26C) 1.7055 .0906 1.0967 .080
H(40A) .8405 .1581 .1704 .080
H(41A) .6481 .1602 .0975 .080
H(43A) .4795 .1998 .2579 .080
H(44A) .6676 .1943 .3378 .080
H(45A) .4478 .1765 .0743 .080
H(45B) .3744 .1666 .1378 .080
H(45C) .4062 .2125 .1211 .080
H(47A) 1.4364 .0518 .4307 .080
H(48A) 1.6079 .0116 .4569 .080
H(50A) 1.8045 .1161 .5045 .080
H(51A) 1.6262 .1563 .4738 .080
H(52A) 1.9150 .0510 .5047 .080
H(52B) 1.8359 .0159 .5328 .080
H(52C) 1.8539 .0174 .4521 .080