#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012816.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_2012816
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m388
_journal_page_last  m389
_publ_section_title
;
trans-Bis[O-2,4-di-tert-butylphenyl
(4-methoxyphenyl)dithiophosphonato-\k^2^S,S']nickel(II)
;
loop_
_publ_author_name
  '\"Ozcan, Yusuf'
  'Ide, Semra'
  'Karaku\;s, Mehmet'
  'Y\?ilmaz, Hamza'
_chemical_formula_moiety  'C42 H56 Ni O4 P2 S4'
_chemical_formula_sum  'C42 H56 Ni O4 P2 S4'
_chemical_formula_iupac  '[Ni (C21 H28 O2 P S2)2]'
_chemical_formula_weight  873.76
_chemical_melting_point  515
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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  8.1782(18)
_cell_length_b  32.060(12)
_cell_length_c  8.709(3)
_cell_angle_alpha  90
_cell_angle_beta  94.68(3)
_cell_angle_gamma  90
_cell_volume  2275.8(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.275
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_calc_attached_atom
_atom_site_type_symbol
  Ni 0.5000 0.5000 0.5000 0.0394(2) Uani . . Ni
  S1 0.45582(14) 0.55703(4) 0.63830(14) 0.0495(3) Uani . . S
  S2 0.72010(14) 0.53133(4) 0.41663(13) 0.0474(3) Uani . . S
  P1 0.68335(14) 0.57097(4) 0.58638(13) 0.0417(3) Uani . . P
  O1 0.7092(3) 0.61873(9) 0.5419(3) 0.0468(7) Uani . . O
  O2 1.1623(5) 0.55785(14) 1.1311(4) 0.0924(13) Uani . . O
  C1 1.3164(8) 0.5383(2) 1.1210(7) 0.101(2) Uani . . C
  C2 1.0583(6) 0.55944(16) 1.0011(6) 0.0591(13) Uani . . C
  C3 1.0941(6) 0.54453(17) 0.8620(6) 0.0626(14) Uani . . C
  C4 0.9785(6) 0.54820(17) 0.7365(6) 0.0600(14) Uani . . C
  C5 0.8299(5) 0.56609(14) 0.7491(5) 0.0444(11) Uani . . C
  C6 0.7925(7) 0.58003(17) 0.8941(6) 0.0722(16) Uani . . C
  C7 0.9072(8) 0.57664(19) 1.0180(6) 0.0817(18) Uani . . C
  C8 0.6565(5) 0.63718(13) 0.3977(5) 0.0441(11) Uani . . C
  C9 0.5019(6) 0.62997(17) 0.3351(6) 0.0619(14) Uani . . C
  C10 0.4478(6) 0.64813(17) 0.1951(6) 0.0670(15) Uani . . C
  C11 0.5487(6) 0.67348(15) 0.1194(5) 0.0515(12) Uani . . C
  C12 0.7051(6) 0.68043(14) 0.1891(5) 0.0518(12) Uani . . C
  C13 0.7659(5) 0.66294(14) 0.3284(5) 0.0450(11) Uani . . C
  C14 0.9393(6) 0.67216(16) 0.3998(6) 0.0589(13) Uani . . C
  C15 1.0310(8) 0.7017(2) 0.2974(8) 0.118(3) Uani . . C
  C16 0.9326(7) 0.69336(19) 0.5575(7) 0.091(2) Uani . . C
  C17 1.0413(6) 0.63234(19) 0.4230(7) 0.0759(17) Uani . . C
  C18 0.4914(7) 0.69379(16) -0.0340(5) 0.0636(14) Uani . . C
  C19 0.3603(13) 0.6682(3) -0.1253(9) 0.197(6) Uani . . C
  C20 0.4342(13) 0.7379(3) -0.0068(8) 0.192(6) Uani . . C
  C21 0.6319(11) 0.6968(3) -0.1387(8) 0.164(4) Uani . . C
  H1A 1.3778 0.5393 1.2197 0.151 Uiso . . H
  H1B 1.3760 0.5526 1.0464 0.151 Uiso . . H
  H1C 1.2999 0.5098 1.0901 0.151 Uiso . . H
  H3 1.1950 0.5320 0.8507 0.075 Uiso . . H
  H4 1.0038 0.5381 0.6412 0.072 Uiso . . H
  H6 0.6901 0.5916 0.9069 0.087 Uiso . . H
  H7 0.8821 0.5861 1.1143 0.098 Uiso . . H
  H9 0.4319 0.6129 0.3859 0.074 Uiso . . H
  H10 0.3418 0.6429 0.1525 0.080 Uiso . . H
  H12 0.7740 0.6980 0.1392 0.062 Uiso . . H
  H15A 0.9695 0.7271 0.2810 0.177 Uiso . . H
  H15B 1.0436 0.6885 0.2001 0.177 Uiso . . H
  H15C 1.1372 0.7080 0.3472 0.177 Uiso . . H
  H16A 0.8691 0.7185 0.5456 0.137 Uiso . . H
  H16B 1.0419 0.7000 0.5989 0.137 Uiso . . H
  H16C 0.8826 0.6748 0.6265 0.137 Uiso . . H
  H17A 1.1490 0.6393 0.4679 0.114 Uiso . . H
  H17B 1.0498 0.6190 0.3254 0.114 Uiso . . H
  H17C 0.9890 0.6138 0.4904 0.114 Uiso . . H
  H19A 0.4009 0.6405 -0.1406 0.296 Uiso . . H
  H19B 0.3333 0.6811 -0.2235 0.296 Uiso . . H
  H19C 0.2640 0.6667 -0.0695 0.296 Uiso . . H
  H20A 0.5194 0.7530 0.0518 0.287 Uiso . . H
  H20B 0.3378 0.7372 0.0491 0.287 Uiso . . H
  H20C 0.4090 0.7516 -0.1040 0.287 Uiso . . H
  H21A 0.6722 0.6693 -0.1581 0.246 Uiso . . H
  H21B 0.7189 0.7133 -0.0894 0.246 Uiso . . H
  H21C 0.5930 0.7096 -0.2345 0.246 Uiso . . 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
_atom_site_aniso_type_symbol
  Ni 0.0371(4) 0.0491(5) 0.0315(4) 0.0008(4) 0.0003(3) 0.0013(4) Ni
  S1 0.0450(7) 0.0550(7) 0.0496(7) -0.0011(6) 0.0109(5) -0.0043(6) S
  S2 0.0446(7) 0.0603(8) 0.0378(6) -0.0032(6) 0.0067(5) -0.0049(6) S
  P1 0.0406(6) 0.0483(7) 0.0357(6) 0.0008(5) 0.0009(5) 0.0020(5) P
  O1 0.0475(18) 0.0488(18) 0.0424(17) -0.0024(14) -0.0061(14) 0.0057(14) O
  O2 0.103(3) 0.104(3) 0.062(3) 0.008(3) -0.040(2) -0.005(2) O
  C1 0.094(5) 0.108(5) 0.090(5) 0.008(4) -0.053(4) 0.018(4) C
  C2 0.065(3) 0.060(3) 0.048(3) 0.002(3) -0.019(3) 0.003(3) C
  C3 0.047(3) 0.089(4) 0.051(3) 0.010(3) -0.001(2) 0.013(3) C
  C4 0.054(3) 0.085(4) 0.041(3) 0.009(3) 0.000(2) 0.003(2) C
  C5 0.047(3) 0.049(3) 0.036(2) 0.002(2) -0.001(2) 0.004(2) C
  C6 0.078(4) 0.082(4) 0.055(3) 0.026(3) -0.003(3) -0.011(3) C
  C7 0.102(5) 0.101(5) 0.039(3) 0.014(4) -0.014(3) -0.016(3) C
  C8 0.042(2) 0.047(3) 0.043(3) 0.003(2) -0.001(2) 0.004(2) C
  C9 0.039(3) 0.083(4) 0.062(3) -0.010(3) -0.007(2) 0.025(3) C
  C10 0.046(3) 0.079(4) 0.072(4) -0.005(3) -0.017(3) 0.022(3) C
  C11 0.055(3) 0.056(3) 0.042(3) 0.003(2) -0.005(2) 0.003(2) C
  C12 0.055(3) 0.053(3) 0.048(3) -0.005(2) 0.006(2) 0.008(2) C
  C13 0.047(3) 0.048(3) 0.040(3) -0.004(2) 0.003(2) 0.001(2) C
  C14 0.047(3) 0.067(3) 0.061(3) -0.013(3) -0.004(2) 0.008(3) C
  C15 0.069(4) 0.160(7) 0.120(6) -0.051(4) -0.017(4) 0.063(5) C
  C16 0.085(4) 0.087(4) 0.096(5) -0.006(4) -0.028(4) -0.034(4) C
  C17 0.049(3) 0.100(5) 0.078(4) 0.003(3) 0.002(3) -0.006(3) C
  C18 0.079(4) 0.066(3) 0.043(3) 0.014(3) -0.007(3) 0.006(2) C
  C19 0.261(12) 0.210(10) 0.100(6) -0.110(9) -0.115(7) 0.066(7) C
  C20 0.342(14) 0.155(8) 0.069(5) 0.168(9) -0.042(7) 0.009(5) C
  C21 0.160(8) 0.267(12) 0.068(5) 0.068(8) 0.023(5) 0.079(6) C
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 S2 . 2.2336(12) yes
  Ni S1 . 2.2351(13) yes
  Ni P1 . 2.7942(14) yes
  P1 O1 . 1.598(3) yes
  P1 C5 . 1.787(4) no
  P1 S2 . 1.9910(16) yes
  P1 S1 . 2.0010(17) yes
  O1 C8 . 1.423(5) yes
  C13 C8 . 1.390(6) no
  C13 C12 . 1.391(6) no
  C13 C14 . 1.530(6) no
  C8 C9 . 1.356(6) no
  C11 C10 . 1.365(7) no
  C11 C12 . 1.388(6) no
  C11 C18 . 1.525(6) no
  C12 H12 . 0.9300 no
  C4 C5 . 1.356(6) no
  C4 C3 . 1.391(6) no
  C4 H4 . 0.9300 no
  C5 C6 . 1.397(6) no
  C6 C7 . 1.375(7) no
  C6 H6 . 0.9300 no
  C10 C9 . 1.391(7) no
  C10 H10 . 0.9300 no
  C9 H9 . 0.9300 no
  C7 C2 . 1.372(7) no
  C7 H7 . 0.9300 no
  O2 C2 . 1.361(5) no
  O2 C1 . 1.416(7) no
  C14 C17 . 1.529(7) no
  C14 C16 . 1.538(7) no
  C14 C15 . 1.538(7) no
  C2 C3 . 1.356(7) no
  C3 H3 . 0.9300 no
  C18 C20 . 1.515(8) no
  C18 C19 . 1.522(8) no
  C18 C21 . 1.527(8) no
  C17 H17A . 0.9600 no
  C17 H17B . 0.9600 no
  C17 H17C . 0.9600 no
  C16 H16A . 0.9600 no
  C16 H16B . 0.9600 no
  C16 H16C . 0.9600 no
  C1 H1A . 0.9600 no
  C1 H1B . 0.9600 no
  C1 H1C . 0.9600 no
  C15 H15A . 0.9600 no
  C15 H15B . 0.9600 no
  C15 H15C . 0.9600 no
  C20 H20A . 0.9600 no
  C20 H20B . 0.9600 no
  C20 H20C . 0.9600 no
  C19 H19A . 0.9600 no
  C19 H19B . 0.9600 no
  C19 H19C . 0.9600 no
  C21 H21A . 0.9600 no
  C21 H21B . 0.9600 no
  C21 H21C . 0.9600 no