#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004886.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_2004886
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	1080
_journal_page_last    	1082
_publ_section_title
;
[1,1'-Bis(methylphenylphosphino)ferrocene-P,P'](pentane-2,4-dionato-O,O')-
palladium Tetrafluoroborate
;
_chemical_formula_iupac    	'[Fe Pd (C5 H7 O2) (C12 H12 P)2]  B F4'
_chemical_formula_sum            'C29 H31 B F4 Fe O2 P2 Pd'
_[local]_cod_chemical_formula_sum_orig 'C29 H31 B1 F4 Fe1 O2 P2 Pd1'
_chemical_formula_structural    	'[(rac-mppf)Pd(acac)][BF4]'
_chemical_formula_weight    	722.57
_symmetry_cell_setting    	triclinic
_symmetry_space_group_name_h-m    	'P -1'
_cell_length_a    	10.719(7)
_cell_length_b    	14.198(5)
_cell_length_c    	9.773(3)
_cell_angle_alpha    	90.05(3)
_cell_angle_beta    	96.31(4)
_cell_angle_gamma    	89.32(4)
_cell_volume    	1478(2)
_cell_formula_units_z    	2.00
_exptl_crystal_density_diffrn    	1.61
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd 0.20902(3) 0.15941(2) 0.47382(3) 0.02499(7)
Fe 0.16565(6) 0.36979(5) 0.17077(6) 0.0279(2)
P1 0.1825(1) 0.31530(8) 0.5129(1) 0.0264(3)
P2 0.3307(1) 0.18586(8) 0.3053(1) 0.0263(3)
F1 0.7862(4) 0.3624(3) 0.0624(4) 0.091(1)
F2 0.7705(4) 0.2948(3) 0.2640(4) 0.093(1)
F3 0.6275(3) 0.2630(3) 0.0854(3) 0.066(1)
F4 0.8273(4) 0.2072(3) 0.0952(6) 0.109(2)
O1 0.1134(3) 0.1305(2) 0.6395(3) 0.0380(9)
O2 0.2260(3) 0.0195(2) 0.4355(4) 0.0395(9)
C1 0.0372(6) 0.0457(4) 0.8178(5) 0.058(2)
C2 0.0993(5) 0.0471(4) 0.6874(5) 0.040(1)
C3 0.1358(5) -0.0366(4) 0.6307(5) 0.042(1)
C4 0.1922(5) -0.0466(3) 0.5101(5) 0.038(1)
C5 0.2192(6) -0.1444(4) 0.4572(6) 0.053(2)
C6 0.0437(5) 0.3313(3) 0.6014(5) 0.037(1)
C7 0.4685(5) 0.2546(4) 0.3574(5) 0.037(1)
C10 0.1520(4) 0.3969(3) 0.3719(4) 0.027(1)
C11 0.2351(5) 0.4619(3) 0.3180(5) 0.032(1)
C12 0.1670(5) 0.5119(3) 0.2087(5) 0.041(1)
C13 0.0426(5) 0.4780(3) 0.1932(5) 0.042(1)
C14 0.0317(5) 0.4075(3) 0.2939(5) 0.032(1)
C20 0.2518(4) 0.2441(3) 0.1591(4) 0.029(1)
C21 0.3066(5) 0.3102(3) 0.0726(5) 0.035(1)
C22 0.2084(5) 0.3432(4) -0.0254(5) 0.041(1)
C23 0.0959(5) 0.2988(4) -0.0029(5) 0.038(1)
C24 0.1216(4) 0.2376(3) 0.1109(5) 0.032(1)
C30 0.3085(5) 0.3664(3) 0.6270(4) 0.031(1)
C31 0.4046(5) 0.3096(4) 0.6890(5) 0.039(1)
C32 0.4974(5) 0.3468(4) 0.7836(5) 0.049(2)
C33 0.4956(5) 0.4406(4) 0.8158(5) 0.050(2)
C34 0.4010(6) 0.4993(4) 0.7532(6) 0.050(2)
C35 0.3079(5) 0.4617(3) 0.6594(5) 0.038(1)
C40 0.3901(4) 0.0772(3) 0.2384(5) 0.030(1)
C41 0.5018(5) 0.0375(4) 0.2940(6) 0.051(2)
C42 0.5453(6) -0.0454(4) 0.2404(7) 0.062(2)
C43 0.4754(6) -0.0905(4) 0.1346(6) 0.051(2)
C44 0.3617(6) -0.0535(4) 0.0829(6) 0.053(2)
C45 0.3197(5) 0.0305(4) 0.1325(5) 0.042(1)
B 0.7528(6) 0.2818(5) 0.1201(7) 0.048(2)
H1a -0.0408 0.0135 0.7849 0.0748
H1b 0.0855 0.0067 0.8880 0.0748
H1c 0.0170 0.1066 0.8578 0.0748
H3 0.1143 -0.0932 0.6798 0.0552
H5a 0.2824 -0.1774 0.5203 0.0680
H5b 0.1471 -0.1856 0.4346 0.0680
H5c 0.2556 -0.1276 0.3730 0.0680
H6a 0.0457 0.3944 0.6424 0.0482
H6b -0.0355 0.3234 0.5424 0.0482
H6c 0.0503 0.2838 0.6746 0.0482
H7a 0.5172 0.2536 0.2782 0.0471
H7b 0.4498 0.3200 0.3807 0.0471
H7c 0.5172 0.2240 0.4362 0.0471
H11 0.3219 0.4702 0.3587 0.0417
H12 0.2127 0.5577 0.1589 0.0536
H13 -0.0221 0.4981 0.1200 0.0541
H14 -0.0469 0.3744 0.3021 0.0416
H21 0.3919 0.3351 0.0807 0.0452
H22 0.2215 0.3714 -0.1141 0.0531
H23 0.0154 0.3280 -0.0380 0.0500
H24 0.0659 0.1873 0.1344 0.0410
H31 0.3801 0.2445 0.6672 0.0500
H32 0.5702 0.3059 0.8103 0.0634
H33 0.5555 0.4707 0.8847 0.0650
H34 0.3872 0.5581 0.8024 0.0648
H35 0.2576 0.5098 0.6059 0.0497
H41 0.5566 0.0651 0.3701 0.0668
H42 0.6173 -0.0834 0.2798 0.0800
H43 0.5011 -0.1500 0.0947 0.0663
H44 0.3203 -0.0821 -0.0012 0.0686
H45 0.2341 0.0535 0.1047 0.0547
_cod_database_code 2004886