#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012031.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_2012031
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  690
_journal_page_last  693
_publ_section_title
;
A new polymorph, form C, of
dichloro[1,2-bis(diphenylphosphino)ethane]nickel(II)
;
loop_
_publ_author_name
  'Davison, Jo C.'
  'Foreman, Mark R. St.-J.'
  'Howie, R. Alan'
  'Plater, M. John'
  'Skakle, Janet M.S.'
_chemical_formula_moiety  'C26 H24 Cl2 Ni P2'
_chemical_formula_sum  'C26 H24 Cl2 Ni P2'
_chemical_formula_iupac  '[NiCl2 (C26 H24 P2)]'
_chemical_formula_weight  528.0
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y-1/2, -z-1/2'
_cell_length_a  11.2779(3)
_cell_length_b  13.3386(4)
_cell_length_c  15.8739(5)
_cell_angle_alpha  90
_cell_angle_beta  98.7953(16)
_cell_angle_gamma  90
_cell_volume  2359.85(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.486
_diffrn_ambient_temperature  150(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  .12587(3)  .22015(2)  .205630(17)  .02078(11) Uani d . 1 . . Ni
  Cl1  .00827(6)  .26607(5)  .29716(4)  .03211(17) Uani d . 1 . . Cl
  Cl2  .28647(6)  .20315(5)  .30257(4)  .03251(17) Uani d . 1 . . Cl
  P1  -.02871(6)  .21138(4)  .10837(4)  .01938(16) Uani d . 1 . . P
  P2  .23140(6)  .18286(5)  .10808(4)  .02161(16) Uani d . 1 . . P
  C1  .0152(2)  .14116(18)  .01856(14)  .0243(5) Uani d . 1 . . C
  H1A  .0218  .0688  .0322  .029 Uiso calc R 1 . . H
  H1B  -.0452  .1502  -.0331  .029 Uiso calc R 1 . . H
  C2  .1355(2)  .18237(19)  .00392(14)  .0242(5) Uani d . 1 . . C
  H2A  .1263  .2512  -.0195  .029 Uiso calc R 1 . . H
  H2B  .1708  .1395  -.0367  .029 Uiso calc R 1 . . H
  C3  -.1398(2)  .33733(19)  -.01982(16)  .0326(6) Uani d . 1 . . C
  H3  -.1462  .2795  -.0551  .039 Uiso calc R 1 . . H
  C4  -.1845(3)  .4287(2)  -.05265(18)  .0414(7) Uani d . 1 . . C
  H4  -.2208  .4334  -.1106  .050 Uiso calc R 1 . . H
  C5  -.1761(2)  .5120(2)  -.00163(19)  .0372(7) Uani d . 1 . . C
  H5  -.2081  .5740  -.0242  .045 Uiso calc R 1 . . H
  C6  -.1221(3)  .5067(2)  .08139(19)  .0387(7) Uani d . 1 . . C
  H6  -.1161  .5650  .1162  .046 Uiso calc R 1 . . H
  C7  -.0760(2)  .41594(18)  .11475(17)  .0321(6) Uani d . 1 . . C
  H7  -.0375  .4124  .1722  .039 Uiso calc R 1 . . H
  C8  -.0860(2)  .33079(17)  .06458(15)  .0223(5) Uani d . 1 . . C
  C9  -.2623(2)  .1870(2)  .14406(16)  .0305(6) Uani d . 1 . . C
  H9  -.2738  .2561  .1307  .037 Uiso calc R 1 . . H
  C10  -.3546(3)  .1312(2)  .16905(18)  .0381(7) Uani d . 1 . . C
  H10  -.4295  .1622  .1727  .046 Uiso calc R 1 . . H
  C11  -.3384(3)  .0307(2)  .18870(18)  .0381(7) Uani d . 1 . . C
  H11  -.4023  -.0072  .2053  .046 Uiso calc R 1 . . H
  C12  -.2296(3)  -.0145(2)  .18430(17)  .0348(6) Uani d . 1 . . C
  H12  -.2188  -.0837  .1976  .042 Uiso calc R 1 . . H
  C13  -.1368(2)  .04049(18)  .16066(16)  .0290(6) Uani d . 1 . . C
  H13  -.0612  .0095  .1593  .035 Uiso calc R 1 . . H
  C14  -.1527(2)  .14153(17)  .13868(14)  .0220(5) Uani d . 1 . . C
  C15  .4070(2)  .33062(19)  .15635(17)  .0310(6) Uani d . 1 . . C
  H15  .3801  .3308  .2102  .037 Uiso calc R 1 . . H
  C16  .4969(2)  .3955(2)  .14067(18)  .0367(7) Uani d . 1 . . C
  H16  .5323  .4396  .1844  .044 Uiso calc R 1 . . H
  C17  .5354(2)  .3970(2)  .06276(18)  .0361(7) Uani d . 1 . . C
  H17  .5975  .4416  .0529  .043 Uiso calc R 1 . . H
  C18  .4841(2)  .3338(2)  -.00121(17)  .0345(6) Uani d . 1 . . C
  H18  .5105  .3349  -.0552  .041 Uiso calc R 1 . . H
  C19  .3937(2)  .26838(19)  .01345(16)  .0289(6) Uani d . 1 . . C
  H19  .3574  .2258  -.0311  .035 Uiso calc R 1 . . H
  C20  .3558(2)  .26465(18)  .09234(15)  .0247(5) Uani d . 1 . . C
  C21  .2416(2)  -.0095(2)  .17806(17)  .0315(6) Uani d . 1 . . C
  H21  .1925  .0172  .2163  .038 Uiso calc R 1 . . H
  C22  .2717(3)  -.1096(2)  .18212(17)  .0359(7) Uani d . 1 . . C
  H22  .2427  -.1518  .2227  .043 Uiso calc R 1 . . H
  C23  .3436(3)  -.1487(2)  .12780(18)  .0372(7) Uani d . 1 . . C
  H23  .3664  -.2173  .1322  .045 Uiso calc R 1 . . H
  C24  .3825(3)  -.0890(2)  .06739(19)  .0406(7) Uani d . 1 . . C
  H24  .4301  -.1167  .0287  .049 Uiso calc R 1 . . H
  C25  .3525(2)  .01224(19)  .06254(17)  .0334(6) Uani d . 1 . . C
  H25  .3802  .0535  .0208  .040 Uiso calc R 1 . . H
  C26  .2825(2)  .05310(18)  .11831(14)  .0237(5) Uani d . 1 . . C
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  .0267(2)  .01972(19)  .01563(18)  .00147(12)  .00224(13)  -.00248(12)
  Cl1  .0376(4)  .0391(4)  .0209(3)  .0012(3)  .0082(3)  -.0078(3)
  Cl2  .0364(4)  .0371(4)  .0216(3)  .0029(3)  -.0033(3)  .0010(3)
  P1  .0255(4)  .0141(3)  .0183(3)  .0019(2)  .0026(3)  -.0016(2)
  P2  .0266(3)  .0201(3)  .0180(3)  .0041(3)  .0029(2)  -.0003(3)
  C1  .0349(14)  .0170(12)  .0199(11)  .0033(10)  .0011(10)  -.0046(10)
  C2  .0320(14)  .0234(13)  .0174(11)  .0083(11)  .0041(10)  -.0025(10)
  C3  .0409(16)  .0228(13)  .0322(14)  .0019(12)  -.0007(12)  .0011(11)
  C4  .0484(19)  .0334(16)  .0390(16)  .0042(14)  -.0038(14)  .0115(13)
  C5  .0358(16)  .0212(13)  .0564(18)  .0063(12)  .0125(14)  .0154(13)
  C6  .0531(19)  .0176(13)  .0484(18)  .0049(12)  .0175(14)  -.0021(13)
  C7  .0455(17)  .0219(13)  .0298(14)  .0024(12)  .0081(12)  -.0023(11)
  C8  .0256(13)  .0146(11)  .0280(13)  .0027(9)  .0078(10)  .0041(10)
  C9  .0332(15)  .0249(13)  .0329(14)  .0049(11)  .0029(11)  .0065(11)
  C10  .0283(15)  .0367(16)  .0498(17)  .0036(12)  .0070(13)  .0082(14)
  C11  .0328(16)  .0364(16)  .0454(16)  -.0082(13)  .0072(13)  .0131(13)
  C12  .0466(18)  .0212(13)  .0373(15)  -.0031(12)  .0086(13)  .0096(12)
  C13  .0303(14)  .0214(13)  .0353(14)  .0040(11)  .0056(11)  .0027(11)
  C14  .0276(13)  .0189(12)  .0189(11)  -.0016(10)  .0019(10)  .0004(10)
  C15  .0358(15)  .0279(14)  .0301(14)  .0014(12)  .0071(11)  -.0037(11)
  C16  .0350(16)  .0341(16)  .0405(16)  -.0020(13)  .0037(13)  -.0013(13)
  C17  .0290(15)  .0293(15)  .0507(17)  .0024(12)  .0083(13)  .0101(13)
  C18  .0391(16)  .0310(15)  .0356(15)  .0052(13)  .0134(12)  .0090(13)
  C19  .0325(15)  .0266(14)  .0280(14)  .0055(11)  .0055(11)  .0028(11)
  C20  .0253(13)  .0221(13)  .0263(13)  .0060(10)  .0032(10)  .0025(10)
  C21  .0382(16)  .0285(14)  .0289(13)  .0054(12)  .0091(11)  .0025(12)
  C22  .0449(17)  .0292(15)  .0334(14)  -.0003(13)  .0054(13)  .0099(12)
  C23  .0429(17)  .0180(13)  .0491(17)  .0033(12)  .0018(14)  -.0026(12)
  C24  .0450(18)  .0280(15)  .0524(18)  .0078(13)  .0196(15)  -.0082(14)
  C25  .0345(15)  .0259(14)  .0430(16)  -.0012(12)  .0163(13)  .0007(12)
  C26  .0272(13)  .0195(12)  .0237(12)  .0041(10)  .0014(10)  .0001(10)
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 P1 . 2.1479(7) ?
  Ni P2 . 2.1507(7) ?
  Ni Cl1 . 2.1987(7) ?
  Ni Cl2 . 2.2017(7) ?
  P1 C14 . 1.806(2) ?
  P1 C8 . 1.817(2) ?
  P1 C1 . 1.836(2) ?
  P2 C26 . 1.824(2) ?
  P2 C20 . 1.824(3) ?
  P2 C2 . 1.832(2) ?
  C1 C2 . 1.515(3) ?
  C1 H1A .  .9900 ?
  C1 H1B .  .9900 ?
  C2 H2A .  .9900 ?
  C2 H2B .  .9900 ?
  C3 C8 . 1.387(3) ?
  C3 C4 . 1.389(4) ?
  C3 H3 .  .9500 ?
  C4 C5 . 1.370(4) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.366(4) ?
  C5 H5 .  .9500 ?
  C6 C7 . 1.390(4) ?
  C6 H6 .  .9500 ?
  C7 C8 . 1.382(3) ?
  C7 H7 .  .9500 ?
  C9 C10 . 1.387(4) ?
  C9 C14 . 1.390(3) ?
  C9 H9 .  .9500 ?
  C10 C11 . 1.381(4) ?
  C10 H10 .  .9500 ?
  C11 C12 . 1.378(4) ?
  C11 H11 .  .9500 ?
  C12 C13 . 1.377(4) ?
  C12 H12 .  .9500 ?
  C13 C14 . 1.397(3) ?
  C13 H13 .  .9500 ?
  C15 C16 . 1.384(4) ?
  C15 C20 . 1.400(4) ?
  C15 H15 .  .9500 ?
  C16 C17 . 1.372(4) ?
  C16 H16 .  .9500 ?
  C17 C18 . 1.377(4) ?
  C17 H17 .  .9500 ?
  C18 C19 . 1.388(4) ?
  C18 H18 .  .9500 ?
  C19 C20 . 1.384(4) ?
  C19 H19 .  .9500 ?
  C21 C22 . 1.377(4) ?
  C21 C26 . 1.394(3) ?
  C21 H21 .  .9500 ?
  C22 C23 . 1.374(4) ?
  C22 H22 .  .9500 ?
  C23 C24 . 1.369(4) ?
  C23 H23 .  .9500 ?
  C24 C25 . 1.391(4) ?
  C24 H24 .  .9500 ?
  C25 C26 . 1.385(3) ?
  C25 H25 .  .9500 ?