#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/20/2012030.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_2012030
_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)
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'I 2'
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
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, y+1/2, -z+1/2'
_cell_length_a  12.5688(15)
_cell_length_b  8.0208(8)
_cell_length_c  13.0871(9)
_cell_angle_alpha  90
_cell_angle_beta  105.531(4)
_cell_angle_gamma  90
_cell_volume  1271.2(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.379
_diffrn_ambient_temperature  293(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  .0000  -.00204(12)  .0000  .0450(2) Uani d S 1 . . Ni
  Cl  -.12129(14)  -.18466(10)  .02479(13)  .0599(5) Uani d . 1 . . Cl
  P  -.11247(15)  .19034(13)  .01417(13)  .0512(5) Uani d . 1 . . P
  C1  -.0578(4)  .3909(5)  -.0161(6)  .085(2) Uani d . 1 . . C
  H1A  -.0856  .4796  .0201  .102 Uiso calc R 1 . . H
  H1B  -.0829  .4118  -.0917  .102 Uiso calc R 1 . . H
  C2  -.1245(4)  .2097(6)  .1476(4)  .0530(13) Uani d . 1 . . C
  C3  -.0545(5)  .1204(7)  .2277(5)  .0670(15) Uani d . 1 . . C
  H3  -.0013  .0517  .2121  .080 Uiso calc R 1 . . H
  C4  -.0619(5)  .1312(8)  .3301(5)  .0811(18) Uani d . 1 . . C
  H4  -.0140  .0692  .3829  .097 Uiso calc R 1 . . H
  C5  -.1385(6)  .2317(8)  .3556(5)  .0870(19) Uani d . 1 . . C
  H5  -.1435  .2392  .4250  .104 Uiso calc R 1 . . H
  C6  -.2073(5)  .3206(9)  .2766(5)  .091(2) Uani d . 1 . . C
  H6  -.2606  .3886  .2924  .109 Uiso calc R 1 . . H
  C7  -.1999(5)  .3126(7)  .1746(5)  .0770(18) Uani d . 1 . . C
  H7  -.2466  .3776  .1227  .092 Uiso calc R 1 . . H
  C8  -.2490(5)  .1755(6)  -.0730(4)  .0589(15) Uani d . 1 . . C
  C9  -.3342(5)  .1083(8)  -.0431(5)  .088(2) Uani d . 1 . . C
  H9  -.3226  .0694  .0260  .105 Uiso calc R 1 . . H
  C10  -.4392(7)  .0956(9)  -.1126(7)  .119(3) Uani d . 1 . . C
  H10  -.4971  .0546  -.0882  .143 Uiso calc R 1 . . H
  C11  -.4581(7)  .1420(9)  -.2153(7)  .107(2) Uani d . 1 . . C
  H11  -.5276  .1296  -.2626  .129 Uiso calc R 1 . . H
  C12  -.3729(8)  .2070(10)  -.2474(6)  .107(3) Uani d . 1 . . C
  H12  -.3847  .2413  -.3174  .128 Uiso calc R 1 . . H
  C13  -.2686(6)  .2237(8)  -.1785(6)  .094(2) Uani d . 1 . . C
  H13  -.2114  .2675  -.2029  .112 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  .0650(5)  .0320(4)  .0479(5)  .000  .0325(4)  .000
  Cl  .0807(12)  .0392(9)  .0738(12)  -.0059(7)  .0450(10)  .0022(7)
  P  .0683(12)  .0386(8)  .0574(11)  .0049(7)  .0352(10)  .0008(7)
  C1  .127(6)  .031(3)  .122(6)  .005(3)  .076(6)  .000(3)
  C2  .058(3)  .060(3)  .047(3)  .001(3)  .024(3)  -.012(3)
  C3  .078(4)  .067(3)  .065(4)  .006(3)  .033(4)  -.012(3)
  C4  .098(5)  .095(4)  .053(4)  .001(4)  .024(4)  -.011(3)
  C5  .108(6)  .108(5)  .055(4)  -.013(4)  .039(4)  -.026(4)
  C6  .083(5)  .130(6)  .064(5)  .026(4)  .029(4)  -.027(4)
  C7  .073(4)  .098(5)  .065(4)  .023(3)  .028(3)  -.012(3)
  C8  .068(4)  .069(4)  .043(4)  .017(3)  .021(3)  .010(2)
  C9  .071(5)  .115(5)  .066(5)  -.027(4)  -.002(4)  .025(4)
  C10  .099(6)  .164(7)  .077(6)  -.019(5)  -.004(5)  .017(5)
  C11  .109(7)  .125(6)  .079(6)  .022(5)  .007(5)  -.012(5)
  C12  .132(8)  .130(6)  .054(5)  .047(6)  .020(6)  .012(4)
  C13  .097(6)  .122(5)  .072(5)  .028(4)  .041(5)  .033(4)
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 P 2 2.1340(15) ?
  Ni P . 2.1340(15) ?
  Ni Cl . 2.1999(14) ?
  Ni Cl 2 2.1999(14) ?
  P C8 . 1.792(6) ?
  P C2 . 1.800(5) ?
  P C1 . 1.833(4) ?
  C1 C1 2 1.400(11) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C7 . 1.372(6) ?
  C2 C3 . 1.375(7) ?
  C3 C4 . 1.371(7) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.364(7) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.358(8) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.364(8) ?
  C6 H6 .  .9300 ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.348(7) ?
  C8 C13 . 1.390(7) ?
  C9 C10 . 1.392(9) ?
  C9 H9 .  .9300 ?
  C10 C11 . 1.353(9) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.355(9) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.384(9) ?
  C12 H12 .  .9300 ?
  C13 H13 .  .9300 ?
_cod_database_code 2012030