#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/08/2000842.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000842
loop_
_publ_author_name
'Brunet, J.-J.'
'Dahan, F.'
'Passelaigue, E.'
_publ_section_title
;
 Structure of bis(triphenylphosphine)iminium
 tetracarbonyl(\a-ethoxycarbonylethyl)ferrate:
 [{(C~6~H~5~)~3~P}~2~N][Fe(CO)~4~{CH(CH~3~)COOC~2~H~5~}]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1103
_journal_page_last               1105
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C45 H39 Fe N O6 P2'
_[local]_cod_chemical_formula_sum_orig 'C45 H39 Fe1 N1 O6 P2'
_chemical_formula_weight         807.6
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.880(10)
_cell_angle_beta                 95.710(10)
_cell_angle_gamma                106.860(10)
_cell_formula_units_Z            4
_cell_length_a                   16.908(2)
_cell_length_b                   27.038(3)
_cell_length_c                   9.5310(10)
_cell_volume                     4128(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.49
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             1680
_[local]_cod_data_source_file    pa0260.cif
_[local]_cod_data_source_block   pa0260a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe(a) .20862(2) .203920(10) .60309(4) .0379(7)
C(1a) .2747(2) .23060(10) .7622(3) .058(6)
O(1a) .3172(2) .24870(10) .8653(3) .106(7)
C(2a) .1956(2) .13890(10) .5458(3) .052(6)
O(2a) .18750(10) .09522(9) .5121(3) .082(5)
C(3a) .1768(2) .25010(10) .5064(3) .061(6)
O(3a) .1530(2) .28060(10) .4525(3) .106(6)
C(4a) .1148(2) .18970(10) .6798(3) .049(6)
O(4a) .05390(10) .18174(9) .7287(3) .075(5)
C(5a) .3217(2) .22210(10) .5031(3) .047(5)
H(C5a) .342(2) .2598(2) .518(3) .060
C(6a) .3861(2) .19670(10) .5661(4) .072(7)
C(7a) .2936(2) .20140(10) .3545(3) .054(6)
O(5a) .2924(2) .16052(8) .2949(2) .077(5)
O(6a) .2664(2) .23605(8) .2799(2) .072(5)
C(8a) .2277(2) .2181(2) .1359(4) .086(9)
C(9a) .1422(3) .2196(2) .1171(4) .100(10)
Fe(b) .31290(2) .687620(10) .54799(4) .0410(7)
C(1b) .2874(2) .71890(10) .6994(3) .052(6)
O(1b) .27810(10) .74080(10) .8018(3) .078(5)
C(2b) .3295(2) .72220(10) .3962(3) .051(6)
O(2b) .3431(2) .74550(9) .2993(2) .080(5)
C(3b) .3104(2) .62160(10) .5497(3) .041(5)
O(3b) .31130(10) .57900(8) .5516(2) .064(4)
C(4b) .4188(2) .70960(10) .6189(3) .051(6)
O(4b) .48800(10) .72437(9) .6654(3) .071(5)
C(5b) .1830(2) .65450(10) .4540(3) .048(5)
H(C5b) .160(2) .6284(8) .516(2) .060
C(6b) .1735(2) .63180(10) .3023(3) .069(7)
C(7b) .1449(2) .69670(10) .4690(4) .055(6)
O(5b) .13830(10) .72665(9) .3830(3) .084(5)
O(6b) .11410(10) .69895(7) .5941(2) .060(4)
C(8b) .0844(2) .74220(10) .6299(4) .082(8)
C(9b) .0556(2) .7372(2) .7709(4) .092(9)
N(1) .74060(10) .50464(7) .8623(2) .031(3)
P(1) .71409(4) .47503(2) .99553(6) .0280(10)
C(1c) .67813(9) .51257(6) 1.12350(10) .0274(5)
C(2c) .60994(9) .52907(6) 1.07730(10) .0330(6)
C(3c) .58429(9) .56281(6) 1.16690(10) .0402(6)
C(4C) .62683(9) .58005(6) 1.30250(10) .0470(7)
C(5c) .69503(9) .56355(6) 1.34870(10) .0540(8)
C(6c) .72068(9) .52981(6) 1.25920(10) .0428(7)
C(7c) .79911(9) .45562(5) 1.0772(2) .0302(5)
C(8c) .87863(9) .49123(5) 1.0938(2) .0426(7)
C(9c) .94646(9) .47766(5) 1.1567(2) .0465(7)
C(10c) .93476(9) .42847(5) 1.2029(2) .0440(7)
C(11c) .85524(9) .39286(5) 1.1863(2) .0526(7)
C(12c) .78742(9) .40643(5) 1.1234(2) .0474(7)
C(13c) .62946(9) .41780(6) .94110(10) .0291(5)
C(14c) .61447(9) .39616(6) .80040(10) .0391(6)
C(15c) .55204(9) .34928(6) .75990(10) .0479(7)
C(16c) .50459(9) .32405(6) .86020(10) .0578(8)
C(17c) .51958(9) .34570(6) 1.00090(10) .0524(7)
C(18c) .58201(9) .39257(6) 1.04140(10) .0403(6)
P(2) .76712(4) .56141(2) .81760(6) .0270(10)
C(19c) .83247(9) .56249(4) .6800(2) .0260(5)
C(20c) .86981(9) .60901(4) .6253(2) .0327(6)
C(21c) .91924(9) .60941(4) .5164(2) .0415(6)
C(22c) .93132(9) .56328(4) .4621(2) .0449(7)
C(23c) .89397(9) .51676(4) .5168(2) .0415(6)
C(24c) .84455(9) .51637(4) .6257(2) .0329(6)
C(25c) .67756(9) .57910(4) .7458(2) .0284(5)
C(26c) .60275(9) .53972(4) .7061(2) .0351(6)
C(27c) .53184(9) .55194(4) .6515(2) .402(6)
C(28c) .53574(9) .60353(4) .6366(2) .0431(7)
C(29c) .61056(9) .64291(4) .6763(2) .0446(7)
C(30c) .68147(9) .63070(4) .7309(2) .0372(6)
C(31c) .82580(9) .61116(6) .9548(2) .0306(5)
C(32c) .91225(9) .62233(6) .9765(2) .0427(7)
C(33c) .95851(9) .65779(6) 1.0894(2) .0539(8)
C(34c) .91833(9) .68208(6) 1.1805(2) .0586(8)
C(35c) .83188(9) .67091(6) 1.1587(2) .0561(8)
C(36c) .78561(9) .63545(6) 1.0459(2) .0432(7)
N(2) .68840(10) .01404(8) .0918(2) .037(4)
P(3) .74683(4) .06952(2) .15549(7) .0320(10)
C(1d) .68901(9) .09834(6) .26420(10) .0333(6)
C(2d) .60395(9) .08896(6) .22390(10) .0423(6)
C(3d) .55846(9) .11318(6) .30410(10) .0510(7)
C(4d) .59804(9) .14677(6) .42470(10) .0497(7)
C(5d) .68311(9) .15614(6) .46500(10) .0487(7)
C(6d) .72859(9) .13193(6) .38480(10) .0413(6)
C(7d) .83709(8) .06747(6) .2686(2) .0333(6)
C(8d) .82701(8) .02869(6) .3605(2) .0439(7)
C(9d) .89313(8) .02853(6) .4603(2) .0530(7)
C(10d) .96934(8) .06715(6) .4681(2) .0535(8)
C(11d) .97943(8) .10593(6) .3763(2) .0540(8)
C(12d) .91330(8) .10609(6) .2765(2) .0455(7)
C(13d) .78290(10) .11228(7) .0246(2) .0366(6)
C(14d) .75640(10) .15601(7) .0072(2) .0479(7)
C(15d) .78350(10) .18743(7) -.0993(2) .0638(9)
C(16d) .83720(10) .17512(7) -.1885(2) .0633(9)
C(17d) .86370(10) .13139(7) -.1711(2) .0608(8)
C(18d) .83660(10) .09996(7) -.0646(2) .0490(7)
P(4) .68562(4) -.03248(2) -.01943(7) .0310(10)
C(19d) .65670(10) -.02043(5) -.1978(2) .0307(6)
C(20d) .66170(10) -.05328(5) -.3137(2) .0399(6)
C(21d) .63840(10) -.04332(5) -.4509(2) .0478(7)
C(22d) .61000(10) -.00050(5) -.4722(2) .0509(7)
C(23d) .60500(10) .03235(5) -.3563(2) .0512(7)
C(24d) .62840(10) .02239(5) -.2191(2) .0413(6)
C(25d) .60770(9) -.08848(6) .0217(2) .0311(6)
C(26d) .60007(9) -.13733(6) -.0459(2) .0433(7)
C(27d) .53720(9) -.18068(6) -.0185(2) .0531(8)
C(28d) .48196(9) -.17517(6) .0766(2) .0541(8)
C(29d) .48959(9) -.12632(6) .1442(2) .0539(8)
C(30d) .55246(9) -.08297(6) .1168(2) .0429(7)
C(31d) .78070(10) -.04908(7) -.0163(2) .0376(6)
C(32d) .83410(10) -.03556(7) -.1194(2) .0472(7)
C(33d) .90970(10) -.04699(7) -.1084(2) .0611(8)
C(34d) .93190(10) -.07195(7) .0058(2) .0673(9)
C(35d) .87860(10) -.08547(7) .1089(2) .0638(9)
C(36d) .80300(10) -.07404(7) .0979(2) .0481(7)
H1(C6a) .363 .159 .549 ?
H2(C6a) .399 .207 .667 ?
H3(C6a) .437 .208 .521 ?
H1(C8a) .259 .240 .072 ?
H2(C8a) .228 .183 .114 ?
H1(C9a) .118 .207 .020 ?
H2(C9a) .141 .255 .138 ?
H3(C9a) .110 .197 .180 ?
H(C2c) .580 .517 .983 ?
H(C3c) .537 .574 1.135 ?
H(C4c) .609 .604 1.365 ?
H(C5c) .725 .576 1.443 ?
H(C6c) .768 .518 1.291 ?
H(C8c) .887 .525 1.062 ?
H(C9c) 1.002 .502 1.168 ?
H(C10c) .982 .419 1.247 ?
H(C11c) .847 .359 1.218 ?
H(C12c) .732 .382 1.112 ?
H(C14c) .647 .414 .731 ?
H(C15c) .542 .334 .662 ?
H(C16c) .461 .291 .832 ?
H(C17c) .487 .328 1.071 ?
H(C18c) .592 .408 1.139 ?
H(C20c) .861 .641 .663 ?
H(C21c) .945 .642 .478 ?
H(C22c) .966 .564 .386 ?
H(C23c) .902 .485 .479 ?
H(C24c) .819 .484 .664 ?
H(C26c) .600 .504 .716 ?
H(C27c) .480 .525 .624 ?
H(C28c) .486 .612 .599 ?
H(C29c) .613 .679 .666 ?
H(C30c) .733 .658 .758 ?
H(C32c) .940 .605 .913 ?
H(C33c) 1.019 .666 1.104 ?
H(C34c) .951 .707 1.259 ?
H(C35c) .804 .688 1.222 ?
H(C36c) .725 .628 1.031 ?
H1(C6b) .197 .659 .244 ?
H2(C6b) .115 .616 .269 ?
H3(C6b) .202 .606 .297 ?
H1(C8b) .129 .774 .632 ?
H2(C8b) .039 .742 .560 ?
H1(C9b) .035 .766 .797 ?
H2(C9b) .101 .737 .841 ?
H3(C9b) .011 .705 .768 ?
H(C2d) .576 .066 .140 ?
H(C3d) .499 .107 .276 ?
H(C4d) .566 .164 .480 ?
H(C5d) .711 .180 .549 ?
H(C6d) .788 .138 .413 ?
H(C8d) .774 .002 .355 ?
H(C9d) .886 .002 .524 ?
H(C10d) 1.015 .067 .538 ?
H(C11d) 1.032 .133 .382 ?
H(C12d) .920 .133 .213 ?
H(C14d) .719 .165 .069 ?
H(C15d) .765 .218 -.111 ?
H(C16d) .856 .197 -.263 ?
H(C17d) .901 .123 -.233 ?
H(C18d) .855 .070 -.053 ?
H(C20d) .681 -.083 -.299 ?
H(C21d) .642 -.066 -.532 ?
H(C22d) .594 .006 -.568 ?
H(C23d) .585 .062 -.371 ?
H(C24d) .625 .045 -.138 ?
H(C26d) .638 -.141 -.112 ?
H(C27d) .532 -.215 -.065 ?
H(C28d) .438 -.205 .096 ?
H(C29d) .451 -.122 .210 ?
H(C30d) .558 -.049 .164 ?
H(C32d) .819 -.018 -.199 ?
H(C33d) .947 -.038 -.180 ?
H(C34d) .984 -.080 .014 ?
H(C35d) .894 -.103 .188 ?
H(C36d) .766 -.083 .170 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe(a) C(1a) 1.765(3)
Fe(a) C(2a) 1.749(3)
Fe(a) C(3a) 1.773(4)
Fe(a) C(4a) 1.764(3)
Fe(a) C(5a) 2.164(3)
C(1a) O(1a) 1.146(4)
C(2a) O(2a) 1.167(4)
C(3a) O(3a) 1.147(5)
C(4a) O(4a) 1.143(4)
C(5a) C(6a) 1.542(5)
C(5a) C(7a) 1.466(4)
C(5a) H(C5a) 0.974(6)
C(7a) O(5a) 1.202(4)
C(7a) O(6a) 1.367(4)
O(6a) C(8a) 1.447(4)
C(8a) C(9a) 1.451(6)
N(1) P(1) 1.581(2)
N(1) P(2) 1.570(2)
P(1) C(1c) 1.796(2)
P(1) C(7c) 1.794(2)
P(1) C(13c) 1.7810(10)
P(2) C(19c) 1.793(2)
P(2) C(25c) 1.802(2)
P(2) C(31c) 1.7980(10)
Fe(b) C(1b) 1.776(3)
Fe(b) C(2b) 1.777(3)
Fe(b) C(3b) 1.773(3)
Fe(b) C(4b) 1.762(3)
Fe(b) C(5b) 2.188(3)
C(1b) O(1b) 1.156(4)
C(2b) O(2b) 1.158(4)
C(3b) O(3b) 1.159(4)
C(4b) O(4b) 1.151(4)
C(5b) C(6b) 1.507(4)
C(5b) C(7b) 1.469(5)
C(5b) H(C5b) 0.97(2)
C(7b) O(5b) 1.211(4)
C(7b) O(6b) 1.353(4)
O(6b) C(8b) 1.433(5)
C(8b) C(9b) 1.476(6)
N(2) P(3) 1.579(2)
N(2) P(4) 1.576(2)
P(3) C(1d) 1.781(2)
P(3) C(7d) 1.796(2)
P(3) C(13d) 1.790(2)
P(4) C(19d) 1.799(2)
P(4) C(25d) 1.791(2)
P(4) C(31d) 1.789(2)
_cod_database_code 2000842