#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006104.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_2006104
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1997
_journal_volume 53
_journal_page_first  568
_journal_page_last  570
_publ_section_title
;
 trans-Chlorobis(diphenylglyoximato)(tri-n-butylphosphine)cobalt(III)
;
loop_
_publ_author_name
 'Barton, Richard J.'
 'Major, Quinn'
 'Mihichuk, Lynn M.'
 'Robertson, Beverly E.'
 'Seip, Candace'
_chemical_name_common  'chloro(tri-n-butylphosphine)cobaloxime'
_chemical_formula_sum  'C40 H49 Cl Co N4 O4 P'
_chemical_formula_iupac  '[Co Cl (C12 H27 P) (C14 H11 N2 O2)2]'
_chemical_formula_weight  775.22
_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,1/2+y,1/2-z
 -x,-y,-z
 +x,1/2-y,1/2+z
_cell_length_a  12.0300(10)
_cell_length_b  19.854(2)
_cell_length_c  17.091(2)
_cell_angle_alpha  90
_cell_angle_beta  97.210(10)
_cell_angle_gamma  90
_cell_volume  4049.8(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.271
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .085
_refine_ls_wR_factor_obs  .043
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_refinement_flags
_atom_site_disorder_group
 Co .33595(3) .221210(10)
   .35551(2) .0365(2) Uani ? ?
 P .31144(6) .26880(3) .47286(4) .0530(4) Uani ? ?
 Cl .35910(6) .17339(3) .23697(4) .0532(3) Uani ? ?
 N1 .4908(2) .24014(9) .36930(10)
  .0412(9) Uani ? ?
 N2 .3310(2) .30540(10)
 .30380(10)
 .0415(9) Uani ? ?
 N3 .3419(2) .13513(9) .40310(10)
  .0397(9) Uani ? ?
 N4 .1832(2) .19830(10)
 .33460(10)
 .0470(10)
   Uani ? ?
 O1 .5658(2) .19625(9) .40350(10)
  .0491(8) Uani ? ?
 O2 .2351(2) .33443(9) .27500(10)
  .0537(9) Uani ? ?
 O3 .4350(2) .11229(9) .44600(10)
  .0481(8) Uani ? ?
 O4 .1086(2) .23960(10)
 .29410(10)
 .0610(10)
   Uani ? ?
 C1 .5231(2) .29420(10)
 .33340(10)
 .0410(10)
   Uani ? ?
 C2 .4268(2) .33440(10)
 .29870(10)
 .0410(10)
   Uani ? ?
 C3 .2508(2) .10030(10)
 .39470(10)
 .0440(10)
   Uani ? ?
 C4 .1557(2) .13570(10)
 .3494(2) .0460(10)
   Uani ? ?
 C5 .2199(4) .2264(3) .5327(2) .086(2) Uani ? ?
 C6 .4387(4) .2693(2) .5446(2) .084(2) Uani ? ?
 C7 .2657(4) .3560(2) .4628(2) .072(2) Uani ? ?
 C11 .6410(2) .31000(10)
  .3243(2) .0470(10)
 Uani ? ?
 C12 .7276(3) .2980(2) .3845(2) .062(2) Uani ? ?
 C13 .8373(3) .3119(2) .3727(3) .077(2) Uani ? ?
 C14 .8626(4) .3370(2) .3028(3) .084(2) Uani ? ?
 C15 .7782(4) .3493(3) .2436(3) .084(2) Uani ? ?
 C16 .6686(3) .3357(2) .2533(2) .066(2) Uani ? ?
 C21 .4358(2) .40260(10)
  .2654(2) .0430(10)
 Uani ? ?
 C22 .3915(2) .4170(2) .1882(2) .0550(10)
 Uani ? ?
 C23 .4018(3) .4812(2) .1581(2) .065(2) Uani ? ?
 C24 .4529(3) .5308(2) .2046(3) .067(2) Uani ? ?
 C25 .4962(4) .5171(2) .2811(3) .073(2) Uani ? ?
 C26 .4888(3) .4533(2) .3117(2) .062(2) Uani ? ?
 C31 .2427(2) .03310(10)
  .4324(2) .0460(10)
 Uani ? ?
 C32 .1610(3) .0220(2) .4815(2) .0560(10)
 Uani ? ?
 C33 .1564(3) -.0401(2) .5196(2) .065(2) Uani ? ?
 C34 .2318(3) -.0895(2) .5083(2) .064(2) Uani ? ?
 C35 .3124(3) -.07870(10)
   .4599(2) .061(2) Uani ? ?
 C36) .3184(3) -.01720(10)
 .4214(2) .0530(10)
   Uani ? ?
 C41 .0486(2) .1034(2) .3195(2) .0520(10)
 Uani ? ?
 C42 .0497(3) .0377(2) .2911(2) .069(2) Uani ? ?
 C43 -.0506(4) .0059(3) .2617(3) .084(3) Uani ? ?
 C44 -.1514(4) .0393(2) .2608(2) .079(2) Uani ? ?
 C45 -.1525(3) .1042(3) .2887(2) .077(2) Uani ? ?
 C46 -.0526(3) .1363(2) .3174(2) .059(2) Uani ? ?
 C51 .0960(10)
 .2328(8) .5104(5) .1410(10)
   Uiso G A
 C52 .0289(8) .2264(4) .5812(4) .1410(10)
 Uiso G A
 C53 .035(2) .1568(5) .6151(6) .1410(10)
   Uiso G A
 C61 .5205(5) .3242(3) .5398(3) .100(3) Uani ? ?
 C62 .6269(7) .3166(7) .5938(4) .152(6) Uani ? ?
 C63 .7089(9) .3749(8) .5870(6) .181(8) Uani ? ?
 C71 .2387(6) .3910(3) .5379(3) .102(3) Uani ? ?
 C72 .211(2) .4614(5) .5265(7) .220(10)
  Uani ? ?
 C73 .177(2) .4957(7) .5980(10)
   .220(10)
 Uani ? ?
 H1 .497(3) .148(2) .423(2) .048(8) Uiso ? ?
 H2 .173(3) .289(2) .285(2) .061(9) Uiso ? ?
 H12 .711(3) .274(2) .430(3) .055(8) Uiso ? ?
 H13 .903(6) .302(3) .413(4) .10(2) Uiso ? ?
 H14 .934(8) .344(4) .298(4) .11(2) Uiso ? ?
 H15 .797(4) .360(2) .199(4) .070(10)
   Uiso ? ?
 H16 .614(5) .359(3) .215(3) .080(10)
   Uiso ? ?
 H22 .360(4) .379(3) .153(3) .080(10)
   Uiso ? ?
 H23 .370(5) .493(3) .108(4) .080(10)
   Uiso ? ?
 H24 .462(6) .573(4) .188(4) .11(2) Uiso ? ?
 H25 .515(5) .557(3) .311(4) .090(10)
   Uiso ? ?
 H26 .499(5) .444(3) .370(5) .10(2) Uiso ? ?
 H32 .112(4) .065(2) .495(2) .062(9) Uiso ? ?
 H33 .098(4) -.051(2) .553(3) .070(10)
 Uiso ? ?
 H34 .209(5) -.130(3) .536(3) .090(10)
 Uiso ? ?
 H35 .366(4) -.113(2) .451(2) .060(9) Uiso ? ?
 H36 .383(4) -.009(2) .389(3) .070(10)
 Uiso ? ?
 H42 .130(5) .009(3) .293(3) .080(10)
   Uiso ? ?
 H43 -.052(8) -.034(6) .244(5) .12(2) Uiso ? ?
 H44 -.207(7) .015(3) .239(4) .09(2) Uiso ? ?
 H45 -.237(5) .133(2) .290(3) .080(10)
 Uiso ? ?
 H46 -.047(3) .179(3) .334(2) .060(9) Uiso ? ?
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
 Co .0390(2) .0338(2) .0358(2) .00510(10)
 .00150(10)
 .00710(10)
 P .0662(4) .0502(4) .0442(3) .0112(3) .0127(3) .0017(3)
 Cl .0656(4) .0503(3) .0435(3) .0005(3) .0060(3) -.0008(2)
 N1 .0460(10)
   .0353(9) .0402(9) .0065(8) -.0031(8) .0035(7)
 N2 .0440(10)
   .0361(8) .0430(10)
  .0061(8) .0005(8) .0097(7)
 N3 .0440(10)
   .0370(9) .0376(9) .0067(8) .0014(8) .0085(7)
 N4 .0420(10)
   .0470(10)
  .0520(10)
 .0098(9) .0014(8) .0169(9)
 O1 .0420(9) .0427(8) .0600(10)
   .0085(7) -.0056(7) .0130(7)
 O2 .0441(9) .0466(9) .0680(10)
   .0099(8) -.0010(8) .0193(8)
 O3 .0471(9) .0425(8) .0515(9) .0059(7) -.0066(7) .0123(7)
 O4 .0406(9) .0570(10)
   .0840(10)
  .0083(8) -.0012(9) .0339(9)
 C1 .0480(10)
   .0370(10)
  .0370(10)
 .0019(9) -.0001(9) .0022(8)
 C2 .0480(10)
   .0360(10)
  .0390(10)
 .0030(10)
   .0044(9) .0042(8)
 C3 .0480(10)
   .0410(10)
  .0420(10)
 .0000(10)
   .0050(10)
  .0086(9)
 C4 .0430(10)
   .0460(10)
  .0480(10)
 .0010(10)
   .0070(10)
  .0120(10)
 C5 .093(3) .100(3) .073(2) .009(2) .041(2) .006(2)
 C6 .111(3) .097(3) .0430(10)
 .038(2) .003(2) -.0030(10)
 C7 .093(2) .056(2) .068(2) .026(2) .015(2) -.0040(10)
 C11 .0450(10)
 .0420(10)
   .0530(10)
  .0010(10)
 .0030(10)
   .0050(10)
 C12 .055(2) .062(2) .065(2) -.0030(10)
  -.0050(10)
  .0130(10)
 C13 .048(2) .077(2) .100(3) -.0010(10)
  -.009(2) .016(2)
 C14 .048(2) .088(2) .120(3) .004(2) .021(2) .024(2)
 C15 .069(2) .102(3) .087(3) .012(2) .029(2) .033(2)
 C16 .051(2) .085(2) .063(2) .011(2) .0110(10)
   .017(2)
 C21 .0470(10)
 .0360(10)
   .0470(10)
  .0029(9) .0050(10)
 .0051(9)
 C22 .0520(10)
 .056(2) .0530(10)
  -.0010(10)
  -.0030(10)
  .0150(10)
 C23 .054(2) .072(2) .068(2) .0080(10)
 .0020(10)
   .035(2)
 C24 .067(2) .044(2) .095(2) .0030(10)
 .026(2) .023(2)
 C25 .089(2) .046(2) .087(2) -.0140(10)
  .023(2) -.002(2)
 C26 .077(2) .0500(10)
   .059(2) -.0100(10)
  .0060(10)
 .0030(10)
 C31 .0470(10)
 .0430(10)
   .0460(10)
  -.0020(10)
  -.0010(10)
  .0120(10)
 C32 .0470(10)
 .058(2) .063(2) .0020(10)
 .0050(10)
   .0190(10)
 C33 .057(2) .071(2) .068(2) -.014(2) .0040(10)
 .0270(10)
 C34 .071(2) .0480(10)
   .066(2) -.0140(10)
  -.016(2) .0220(10)
 C35 .070(2) .0390(10)
   .070(2) .0030(10)
 -.012(2) .0050(10)
 C36 .058(2) .0430(10)
   .0570(10)
  .0030(10)
 .0010(10)
   .0050(10)
 C41 .0470(10)
 .0570(10)
   .0500(10)
  -.0070(10)
  -.0010(10)
  .0180(10)
 C42 .069(2) .067(2) .068(2) -.010(2) -.0040(10)
  .0020(10)
 C43 .081(3) .085(3) .081(2) -.022(2) -.011(2) .000(2)
 C44 .066(2) .097(3) .071(2) -.029(2) -.009(2) .012(2)
 C45 .047(2) .116(3) .067(2) -.008(2)  .0000(10)
  .030(2)
 C46 .045(2) .070(2) .062(2) -.0010(10)
  .0050(10)
 .020(2)
 C61 .107(3) .117(3) .071(2) -.004(3) -.006(2) -.032(2)
 C62 .109(4) .260(10)
  .082(3) .025(6) -.019(3) -.050(5)
 C63 .133(6) .270(10)
  .136(6) -.093(8) .007(5) -.085(8)
 C71 .145(4) .084(3) .081(2) .043(3) .029(3) -.011(2)
 C72 .41(2) .113(5) .129(6) .130(10)
  .067(9) -.006(4)
 C73 .34(2) .129(7) .220(10)
   .070(10)
 .100(10)
  -.059(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Co P . . 2.2696(8) ?
 Co Cl . . 2.2857(7) ?
 Co N1 . . 1.886(2) ?
 Co N2 . . 1.888(2) ?
 Co N3 . . 1.890(2) ?
 Co N4 . . 1.883(2) ?
 P C5 . . 1.802(5) ?
 P C6 . . 1.837(4) ?
 P C7 . . 1.818(4) ?
 N1 O1 . . 1.335(3) yes
 N1 C1 . . 1.318(3) yes
 N2 O2 . . 1.328(3) yes
 N2 C2 . . 1.302(3) yes
 N3 O3 . . 1.339(3) yes
 N3 C3 . . 1.288(3) yes
 N4 O4 . . 1.342(3) yes
 N4 C4 . . 1.318(3) yes
 C1 C2 . . 1.470(3) ?
 C1 C11 . . 1.480(4) yes
 C2 C21 . . 1.478(3) yes
 C3 C4 . . 1.477(3) ?
 C3 C31 . . 1.491(4) yes
 C4 C41 . . 1.472(4) yes
 C5 C51 . . 1.50(2) ?
 C6 C61 . . 1.479(8) ?
 C7 C71 . . 1.531(7) ?
 C11 C12 . . 1.389(4) ?
 C11 C16 . . 1.395(5) ?
 C12 C13 . . 1.387(5) ?
 C12 H12 . . .96(4) ?
 C13 C14 . . 1.364(7) ?
 C13 H13 . . .99(7) ?
 C14 C15 . . 1.364(7) ?
 C14 H14 . . .90(10)
 ?
 C15 C16 . . 1.376(6) ?
 C15 H15 . . .84(6) ?
 C16 H16 . . .98(5) ?
 C21 C22 . . 1.388(4) ?
 C21 C26 . . 1.385(4) ?
 C22 C23 . . 1.386(5) ?
 C22 H22 . . 1.01(5) ?
 C23 C24 . . 1.362(5) ?
 C23 H23 . . .92(6) ?
 C24 C25 . . 1.373(6) ?
 C24 H24 . . .90(9) ?
 C25 C26 . . 1.378(5) ?
 C25 H25 . . .95(6) ?
 C26 H26 . . 1.01(8) ?
 C31 C32 . . 1.388(4) ?
 C31 C36 . . 1.380(4) ?
 C32 C33 . . 1.398(5) ?
 C32 H32 . . 1.08(4) ?
 C33 C34 . . 1.365(5) ?
 C33 H33 . . .99(5) ?
 C34 C35 . . 1.368(5) ?
 C34 H34 . . .99(6) ?
 C35 C36 . . 1.395(4) ?
 C35 H35 . . .96(5) ?
 C36 H36 . . 1.03(5) ?
 C41 C42 . . 1.394(5) ?
 C41 C46 . . 1.377(4) ?
 C42 C43 . . 1.398(6) ?
 C42 H42 . . 1.12(5) ?
 C43 C44 . . 1.381(7) ?
 C43 H43 . . .80(10)
 ?
 C44 C45 . . 1.376(7) ?
 C44 H44 . . .87(7) ?
 C45 C46 . . 1.394(5) ?
 C45 H45 . . 1.17(5) ?
 C46 H46 . . .90(5) ?
 C51 C52 . . 1.540(10)
   ?
 C52 C53 . . 1.500(10)
   ?
 C61 C62 . . 1.489(9) ?
 C62 C63 . . 1.53(2) ?
 C71 C72 . . 1.440(10)
   ?
 C72 C73 . . 1.50(2) ?