#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012348.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_2012348
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  1279
_journal_page_last  1281
_publ_section_title
;
Dibromo{N-[2-(diphenylphosphino)benzylidene]-2,6-diisopropylaniline-
\k^2^N,P}nickel
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Crossetti, Geraldo L.'
  'Filgueiras, Carlos A. L.'
  'Howie, R. Alan'
  'Wardell, James L.'
  'Ziglio, Claudio M.'
_chemical_formula_moiety  'C31 H32 Br2 N Ni P'
_chemical_formula_sum  'C31 H32 Br2 N Ni P'
_chemical_formula_iupac  '[Ni Br2 (C31 H32 N P)]'
_chemical_formula_weight  668.08
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, -z-1/2'
_cell_length_a  10.6639(2)
_cell_length_b  14.4016(3)
_cell_length_c  19.7744(4)
_cell_angle_alpha  90.00
_cell_angle_beta  105.2700(13)
_cell_angle_gamma  90.00
_cell_volume  2929.68(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.515
_diffrn_ambient_temperature  120(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ni  .37422(3)  .89318(2)  .238242(16)  .01763(9) Uani d . 1 . . Ni
  Br1  .53546(3)  .81495(2)  .321789(14)  .02692(9) Uani d . 1 . . Br
  Br2  .15675(3)  .84497(2)  .192938(14)  .02649(9) Uani d . 1 . . Br
  N  .3743(2) 1.02785(15)  .26413(10)  .0179(5) Uani d . 1 . . N
  C1  .4094(3) 1.05294(18)  .33859(13)  .0184(6) Uani d . 1 . . C
  C2  .3123(3) 1.05027(19)  .37424(13)  .0195(6) Uani d . 1 . . C
  C3  .3476(3) 1.07687(19)  .44474(13)  .0229(6) Uani d . 1 . . C
  H3  .2844 1.0750  .4708  .028 Uiso calc R 1 . . H
  C4  .4715(3) 1.10560(19)  .47717(14)  .0242(6) Uani d . 1 . . C
  H4  .4927 1.1247  .5248  .029 Uiso calc R 1 . . H
  C5  .5654(3) 1.10683(19)  .44065(13)  .0225(6) Uani d . 1 . . C
  H5  .6507 1.1273  .4635  .027 Uiso calc R 1 . . H
  C6  .5371(3) 1.07855(18)  .37077(13)  .0189(6) Uani d . 1 . . C
  C7  .1718(3) 1.02452(19)  .33988(14)  .0224(6) Uani d . 1 . . C
  H7  .1662 1.0041  .2908  .027 Uiso calc R 1 . . H
  C8  .0852(3) 1.1104(2)  .33587(15)  .0306(7) Uani d . 1 . . C
  H8A  .0836 1.1290  .3833  .046 Uiso calc R 1 . . H
  H8B  -.0032 1.0957  .3084  .046 Uiso calc R 1 . . H
  H8C  .1200 1.1613  .3134  .046 Uiso calc R 1 . . H
  C9  .1251(3)  .9442(2)  .37744(15)  .0346(7) Uani d . 1 . . C
  H9A  .1813  .8901  .3782  .052 Uiso calc R 1 . . H
  H9B  .0355  .9283  .3526  .052 Uiso calc R 1 . . H
  H9C  .1286  .9627  .4256  .052 Uiso calc R 1 . . H
  C10  .6437(3) 1.07801(19)  .33256(14)  .0227(6) Uani d . 1 . . C
  H10  .6112 1.0413  .2885  .027 Uiso calc R 1 . . H
  C11  .6720(3) 1.1761(2)  .31171(17)  .0365(8) Uani d . 1 . . C
  H11A  .5939 1.2018  .2792  .055 Uiso calc R 1 . . H
  H11B  .7430 1.1743  .2888  .055 Uiso calc R 1 . . H
  H11C  .6970 1.2152  .3537  .055 Uiso calc R 1 . . H
  C12  .7667(3) 1.0306(2)  .37582(16)  .0356(8) Uani d . 1 . . C
  H12A  .8262 1.0198  .3464  .053 Uiso calc R 1 . . H
  H12B  .7438  .9711  .3934  .053 Uiso calc R 1 . . H
  H12C  .8090 1.0705  .4154  .053 Uiso calc R 1 . . H
  C13  .3346(3) 1.09566(19)  .22147(13)  .0206(6) Uani d . 1 . . C
  H13  .3341 1.1553  .2419  .025 Uiso calc R 1 . . H
  C14  .2898(3) 1.09103(18)  .14439(13)  .0195(6) Uani d . 1 . . C
  C15  .3258(2) 1.02324(18)  .10111(13)  .0180(6) Uani d . 1 . . C
  C16  .2715(3) 1.0285(2)  .02944(13)  .0236(6) Uani d . 1 . . C
  H16  .2971  .9850  -.0005  .028 Uiso calc R 1 . . H
  C17  .1800(3) 1.0965(2)  .00018(14)  .0295(7) Uani d . 1 . . C
  H17  .1411 1.0971  -.0489  .035 Uiso calc R 1 . . H
  C18  .1460(3) 1.1625(2)  .04224(15)  .0309(7) Uani d . 1 . . C
  H18  .0841 1.2090  .0224  .037 Uiso calc R 1 . . H
  C19  .2030(3) 1.1610(2)  .11421(15)  .0289(7) Uani d . 1 . . C
  H19  .1824 1.2082  .1430  .035 Uiso calc R 1 . . H
  P  .43589(6)  .92893(5)  .13980(3)  .01647(15) Uani d . 1 . . P
  C20  .4234(3)  .84454(18)  .06983(13)  .0186(6) Uani d . 1 . . C
  C21  .5311(3)  .81881(19)  .04632(13)  .0227(6) Uani d . 1 . . C
  H21  .6136  .8458  .0670  .027 Uiso calc R 1 . . H
  C22  .5183(3)  .7540(2)  -.00718(14)  .0299(7) Uani d . 1 . . C
  H22  .5924  .7356  -.0221  .036 Uiso calc R 1 . . H
  C23  .3982(3)  .7165(2)  -.03860(14)  .0310(7) Uani d . 1 . . C
  H23  .3892  .6733  -.0758  .037 Uiso calc R 1 . . H
  C24  .2908(3)  .7417(2)  -.01608(13)  .0293(7) Uani d . 1 . . C
  H24  .2082  .7159  -.0383  .035 Uiso calc R 1 . . H
  C25  .3025(3)  .80427(19)  .03870(13)  .0234(6) Uani d . 1 . . C
  H25  .2288  .8197  .0549  .028 Uiso calc R 1 . . H
  C26  .6004(2)  .97306(19)  .15681(12)  .0183(6) Uani d . 1 . . C
  C27  .6316(3) 1.0592(2)  .13392(13)  .0240(6) Uani d . 1 . . C
  H27  .5646 1.1002  .1102  .029 Uiso calc R 1 . . H
  C28  .7609(3) 1.0852(2)  .14586(14)  .0311(7) Uani d . 1 . . C
  H28  .7820 1.1448  .1315  .037 Uiso calc R 1 . . H
  C29  .8587(3) 1.0255(2)  .17816(14)  .0303(7) Uani d . 1 . . C
  H29  .9469 1.0430  .1843  .036 Uiso calc R 1 . . H
  C30  .8293(3)  .9399(2)  .20177(14)  .0290(7) Uani d . 1 . . C
  H30  .8972  .8989  .2243  .035 Uiso calc R 1 . . H
  C31  .7008(3)  .9140(2)  .19263(13)  .0240(6) Uani d . 1 . . C
  H31  .6807  .8563  .2106  .029 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ni  .01971(19)  .01514(18)  .01874(17)  -.00005(14)  .00631(13)  .00068(14)
  Br1  .02717(17)  .02666(17)  .02424(15)  .00301(12)  .00202(11)  .00561(12)
  Br2  .01957(16)  .02659(17)  .03423(17)  -.00351(12)  .00875(12)
  -.00290(12)
  N  .0147(11)  .0196(12)  .0199(11)  -.0005(9)  .0055(9)  -.0026(10)
  C1  .0233(15)  .0132(13)  .0183(13)  .0022(11)  .0051(10)  -.0017(11)
  C2  .0203(14)  .0181(14)  .0197(13)  .0020(11)  .0043(10)  -.0004(11)
  C3  .0259(16)  .0243(15)  .0207(13)  .0022(12)  .0099(11)  -.0013(12)
  C4  .0265(16)  .0237(16)  .0216(14)  .0013(12)  .0051(12)  -.0058(12)
  C5  .0210(15)  .0209(15)  .0242(14)  -.0020(12)  .0038(11)  -.0046(12)
  C6  .0217(15)  .0125(13)  .0231(13)  -.0006(11)  .0069(11)  -.0014(11)
  C7  .0217(15)  .0252(16)  .0223(13)  -.0017(12)  .0093(11)  -.0019(12)
  C8  .0218(16)  .0329(18)  .0357(16)  .0031(13)  .0052(13)  -.0021(14)
  C9  .0328(18)  .0347(19)  .0368(17)  -.0093(15)  .0101(14)  .0030(15)
  C10  .0200(15)  .0251(16)  .0245(14)  -.0032(12)  .0083(11)  -.0081(12)
  C11  .0383(19)  .0327(19)  .0438(19)  -.0060(15)  .0202(15)  -.0011(15)
  C12  .0235(17)  .043(2)  .0416(18)  -.0010(15)  .0117(14)  -.0078(16)
  C13  .0210(15)  .0161(14)  .0262(14)  .0000(11)  .0088(11)  -.0021(12)
  C14  .0193(14)  .0172(14)  .0221(13)  -.0003(11)  .0058(11)  .0011(11)
  C15  .0160(14)  .0168(14)  .0221(13)  .0003(11)  .0063(10)  .0024(11)
  C16  .0264(16)  .0237(16)  .0217(14)  .0024(12)  .0079(11)  .0010(12)
  C17  .0315(17)  .0340(18)  .0212(14)  .0063(14)  .0037(12)  .0076(13)
  C18  .0300(17)  .0275(17)  .0350(17)  .0119(14)  .0083(13)  .0106(14)
  C19  .0330(18)  .0231(16)  .0315(16)  .0090(13)  .0103(13)  .0055(13)
  P  .0165(4)  .0155(4)  .0176(3)  .0009(3)  .0048(3)  .0000(3)
  C20  .0229(15)  .0162(14)  .0161(12)  .0019(11)  .0040(10)  .0034(11)
  C21  .0255(16)  .0204(15)  .0214(14)  -.0003(12)  .0049(11)  -.0005(12)
  C22  .0395(19)  .0245(16)  .0292(15)  .0036(14)  .0152(13)  -.0022(13)
  C23  .052(2)  .0188(16)  .0213(14)  -.0034(14)  .0081(13)  -.0042(12)
  C24  .0368(18)  .0271(17)  .0205(14)  -.0136(14)  .0015(12)  .0014(13)
  C25  .0240(15)  .0244(16)  .0208(14)  -.0020(12)  .0041(11)  .0032(12)
  C26  .0183(14)  .0213(15)  .0157(12)  -.0007(11)  .0052(10)  -.0016(11)
  C27  .0269(16)  .0240(16)  .0200(13)  -.0029(13)  .0044(11)  .0013(12)
  C28  .0339(18)  .0357(18)  .0226(15)  -.0159(15)  .0055(13)  .0011(13)
  C29  .0201(15)  .049(2)  .0216(14)  -.0096(14)  .0047(12)  -.0051(14)
  C30  .0201(16)  .0382(19)  .0271(15)  .0046(14)  .0035(12)  -.0060(14)
  C31  .0221(15)  .0250(16)  .0241(14)  .0019(12)  .0049(11)  -.0019(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ni N . 2.006(2) ?
  Ni P . 2.2719(7) ?
  Ni Br1 . 2.3365(4) ?
  Ni Br2 . 2.3597(4) ?
  N C13 . 1.287(3) ?
  N C1 . 1.466(3) ?
  C1 C6 . 1.392(4) ?
  C1 C2 . 1.399(4) ?
  C2 C3 . 1.398(4) ?
  C2 C7 . 1.519(4) ?
  C3 C4 . 1.371(4) ?
  C3 H3 .  .9500 ?
  C4 C5 . 1.380(4) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.395(4) ?
  C5 H5 .  .9500 ?
  C6 C10 . 1.522(4) ?
  C7 C9 . 1.527(4) ?
  C7 C8 . 1.532(4) ?
  C7 H7 . 1.0000 ?
  C8 H8A .  .9800 ?
  C8 H8B .  .9800 ?
  C8 H8C .  .9800 ?
  C9 H9A .  .9800 ?
  C9 H9B .  .9800 ?
  C9 H9C .  .9800 ?
  C10 C11 . 1.523(4) ?
  C10 C12 . 1.525(4) ?
  C10 H10 . 1.0000 ?
  C11 H11A .  .9800 ?
  C11 H11B .  .9800 ?
  C11 H11C .  .9800 ?
  C12 H12A .  .9800 ?
  C12 H12B .  .9800 ?
  C12 H12C .  .9800 ?
  C13 C14 . 1.474(4) ?
  C13 H13 .  .9500 ?
  C14 C19 . 1.392(4) ?
  C14 C15 . 1.416(4) ?
  C15 C16 . 1.385(3) ?
  C15 P . 1.826(3) ?
  C16 C17 . 1.396(4) ?
  C16 H16 .  .9500 ?
  C17 C18 . 1.373(4) ?
  C17 H17 .  .9500 ?
  C18 C19 . 1.393(4) ?
  C18 H18 .  .9500 ?
  C19 H19 .  .9500 ?
  P C26 . 1.812(3) ?
  P C20 . 1.820(3) ?
  C20 C21 . 1.398(4) ?
  C20 C25 . 1.400(4) ?
  C21 C22 . 1.390(4) ?
  C21 H21 .  .9500 ?
  C22 C23 . 1.378(4) ?
  C22 H22 .  .9500 ?
  C23 C24 . 1.382(4) ?
  C23 H23 .  .9500 ?
  C24 C25 . 1.389(4) ?
  C24 H24 .  .9500 ?
  C25 H25 .  .9500 ?
  C26 C27 . 1.391(4) ?
  C26 C31 . 1.405(4) ?
  C27 C28 . 1.387(4) ?
  C27 H27 .  .9500 ?
  C28 C29 . 1.373(4) ?
  C28 H28 .  .9500 ?
  C29 C30 . 1.383(4) ?
  C29 H29 .  .9500 ?
  C30 C31 . 1.385(4) ?
  C30 H30 .  .9500 ?
  C31 H31 .  .9500 ?