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#$Date: 2018-06-17 09:03:28 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000387.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_2000387
loop_
_publ_author_name
'Linn, K.'
'Masi, D.'
'Mealli, C.'
'Bianchini, C.'
'Peruzzini, M.'
_publ_section_title
;Structure of
 (4-pentynoato-O,O'){tris[2-(diphenylphosphino)ethyl]phosphine}iron(II)
 tetraphenylborate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2220
_journal_page_last               2222
_journal_paper_doi               10.1107/S0108270192004554
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C47 H47 Fe1 O2 P4,C24 H20 B1'
_chemical_formula_sum            'C71 H67 B Fe O2 P4'
_chemical_formula_weight         1142.9
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.63(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.296(3)
_cell_length_b                   12.304(4)
_cell_length_c                   19.061(2)
_cell_volume                     5993(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    3.39
_exptl_crystal_F_000             2404
_cod_data_source_file            li1002.cif
_cod_data_source_block           li1002a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C71 H67 B1 Fe1 O2 P4'
_cod_database_code               2000387
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x+1/2,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe(1) .13020(10) .30170(10) .27200(10) .0380(10)
P(1) .19930(10) .2952(3) .2206(2) .045(2)
P(2) .05360(10) .3601(2) .2976(2) .045(2)
P(3) .11760(10) .1233(2) .2765(2) .044(2)
P(4) .08210(10) .2914(3) .1641(2) .049(2)
O(1) .1784(3) .3474(6) .3706(4) .048(4)
O(2) .1438(3) .4654(6) .2883(4) .044(4)
C(1) .1759(4) .2625(10) .1245(6) .057(3)
C(2) .1204(4) .3053(11) .0959(6) .064(3)
C(3) .0262(5) .4464(10) .2208(6) .065(3)
C(4) .0318(4) .3981(10) .1484(6) .061(3)
C(5) .0552(4) .0887(10) .2141(6) .057(3)
C(6) .0475(5) .1600(10) .1452(7) .063(3)
C(7) .1723(4) .4458(10) .3505(7) .051(7)
C(8) .1983(4) .5357(9) .4006(7) .057(7)
C(9) .1869(6) .6472(11) .3736(8) .082(9)
C(10) .2143(7) .7243(13) .4267(9) .103(10)
C(11) .2366(9) .7795(15) .4686(11) .139(15)
C(1'1) .2551(3) .2070(6) .2548(3) .047(3)
C(2'1) .2735(3) .1983(6) .3295(3) .054(3)
C(3'1) .3202(3) .1434(6) .3583(3) .062(3)
C(4'1) .3485(3) .0973(6) .3124(3) .071(4)
C(5'1) .3301(3) .1061(6) .2378(3) .069(4)
C(6'1) .2835(3) .1609(6) .2090(3) .061(3)
C(1'2) .2333(3) .4257(7) .2226(4) .051(3)
C(2'2) .2174(3) .4989(7) .1657(4) .076(4)
C(3'2) .2427(3) .5987(7) .1670(4) .095(5)
C(4'2) .2839(3) .6255(7) .2251(4) .075(4)
C(5'2) .2999(3) .5523(7) .2820(4) .072(4)
C(6'2) .2745(3) .4525(7) .2807(4) .069(4)
C(1'3) .0582(3) .4495(7) .3766(3) .051(3)
C(2'3) .0307(3) .5473(7) .3703(3) .068(4)
C(3'3) .0326(3) .6114(7) .4312(3) .083(4)
C(4'3) .0620(3) .5778(7) .4984(3) .080(4)
C(5'3) .0896(3) .4800(7) .5047(3) .070(4)
C(6'3) .0876(3) .4158(7) .4438(3) .060(3)
C(1'4) -.0004(3) .2720(7) .3077(4) .058(3)
C(2'4) -.0441(3) .2541(7) .2512(4) .076(4)
C(3'4) -.0834(3) .1834(7) .2605(3) .086(4)
C(4'4) -.0790(3) .1304(7) .3264(4) .094(5)
C(5'4) -.0354(3) .1482(7) .3829(4) .093(5)
C(6'4) .0040(3) .2190(7) .3736(4) .071(4)
C(1'5) .1142(3) .0675(7) .3630(4) .052(3)
C(2'5) .0875(3) -.0291(7) .3683(4) .089(4)
C(3'5) .0896(3) -.0749(7) .4359(4) .118(6)
C(4'5) .1182(3) -.0240(7) .4981(4) .107(5)
C(5'5) .1448(3) .0726(7) .4928(4) .084(4)
C(6'5) .1428(3) .1183(7) .4253(4) .060(3)
C(1'6) .1619(3) .0242(7) .2495(3) .052(3)
C(2'6) .2034(3) -.021(7) .3011(3) .063(3)
C(3'6) .2397(3) -.0872(7) .2797(3) .081(4)
C(4'6) .2346(3) -.1100(7) .2066(3) .086(4)
C(5'6) .1932(3) -.0657(7) .1550(3) .082(4)
C(6'6) .1568(3) .0014(7) .1765(3) .061(3)
H11 .1760(4) .1858(10) .1185(6) ?
H12 .1985(4) .2949(10) .0983(6) ?
H21 .1220(4) .3799(11) .0836(6) ?
H22 .1040(4) .2652(11) .0541(6) ?
H31 .0437(5) .5145(10) .2277(6) ?
H32 -.0099(5) .4569(10) .2187(6) ?
H41 -.0007(4) .3678(10) .1237(6) ?
H42 .0416(4) .4540(10) .1198(6) ?
H51 .0273(4) .1016(10) .2369(6) ?
H52 .0555(4) .0142(10) .2012(6) ?
H61 .0607(5) .1219(10) .1099(7) ?
H62 .0112(5) .1734(10) .1272(7) ?
H81 .2351(4) .5254(9) .4099(7) ?
H82 .1872(4) .5293(9) .4444(7) ?
H91 .1503(6) .6600(11) .3647(8) ?
H92 .1980(6) .6559(11) .3300(8) ?
H111 .2532(9) .8361(15) .4996(11) ?
H2'1 .2542(3) .2297(6) .3607(3) ?
H3'1 .3327(3) .1375(6) .4091(3) ?
H4'1 .3803(3) .0600(6) .3321(3) ?
H5'1 .3494(3) .0747(6) .2066(3) ?
H6'1 .2710(3) .1669(6) .1581(3) ?
H2'2 .1893(3) .4807(7) .1262(4) ?
H3'2 .2318(3) .6485(7) .1283(4) ?
H4'2 .3012(3) .6935(7) .2260(4) ?
H5'2 .3280(3) .5705(7) .3216(4) ?
H6'2 .2854(3) .4027(7) .3194(4) ?
H2'3 .0106(3) .5702(7) .3245(3) ?
H3'3 .0138(3) .6780(7) .4269(3) ?
H4'3 .0633(3) .6214(7) .5399(3) ?
H5'3 .1096(3) .4570(7) .5505(3) ?
H6'3 .1064(3) .3492(7) .4481(3) ?
H2'4 -.0470(3) .2902(7) .2063(4) ?
H3'4 -.1131(3) .1712(7) .2220(4) ?
H4'4 -.1058(3) .0822(7) .3327(4) ?
H5'4 -.0324(3) .1122(7) .4277(4) ?
H6'4 .0337(3) .2312(7) .4121(4) ?
H2'5 .0681(3) -.0638(7) .3259(4) ?
H3'5 .0715(3) -.1407(7) .4395(4) ?
H4'5 .1196(3) -.0552(7) .5441(4) ?
H5'5 .1643(3) .1072(7) .5353(4) ?
H6'5 .1609(3) .1841(7) .4217(4) ?
H2'6 .2068(3) -.0046(7) .3508(3) ?
H3'6 .2679(3) -.1173(7) .3148(3) ?
H4'6 .2594(3) -.1557(7) .1920(3) ?
H5'6 .1898(3) -.0813(7) .1053(3) ?
H6'6 .1286(3) .0315(7) .1413(3) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P(1) Fe(1) O(1) 91.1(2)
P(2) Fe(1) O(1) 95.8(2)
P(3) Fe(1) O(1) 107.3(2)
P(4) Fe(1) O(1) 167.4(2)
O(1) Fe(1) O(2) 63.4(3)
P(1) Fe(1) P(2) 159.7(2)
P(1) Fe(1) P(3) 97.10(10)
P(1) Fe(1) P(4) 86.30(10)
O(2) Fe(1) P(3) 98.90(10)
P(2) Fe(1) P(4) 82.70(10)
P(3) Fe(1) P(4) 85.30(10)
O(1) C(7) O(2) 118.0(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe(1) P(1) 2.259(4)
Fe(1) P(2) 2.297(3)
Fe(1) P(3) 2.224(3)
Fe(1) P(4) 2.151(3)
Fe(1) O(1) 2.080(7)
Fe(1) O(2) 2.057(7)
