#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006177.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_2006177
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 723
_journal_page_last 725
_publ_section_title
;
 Dichlorobis(1,10-phenanthroline-N,N')cobalt(II)-Acetonitrile (1/1.5)
;
loop_
_publ_author_name
 ' Alan Hazell'
 'John McGinley'
 'Christine J. McKenzie'
_chemical_formula_moiety '[Co Cl2 (C12 H8 N2)2] , 1.5C H3 C N'
_chemical_formula_sum 'C27 H20.5 N5.5 Cl2 Co'
_chemical_formula_weight 551.835
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
 '+x,+y,+z'
 '1/2+x,1/2-y,1/2+z'
 '-x,-y,-z'
 '1/2-x,1/2+y,1/2-z'
_cell_length_a 10.969(2)
_cell_length_b 20.492(4)
_cell_length_c 11.637(2)
_cell_angle_alpha 90.0
_cell_angle_beta 99.130(10)
_cell_angle_gamma 90.0
_cell_volume 2583.0(10)
_cell_formula_units_Z 4
_cell_measurement_temperature 294
_exptl_crystal_density_diffrn 1.419
_diffrn_ambient_temperature 294
_refine_ls_R_factor_obs  .045
_refine_ls_wR_factor_obs  .056
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_occupancy
 Co  .34369(5)  .13331(2)  .24888(5)  .0313(3) Uij 1
 Cl1  .56522(9)  .14679(5)  .27732(9)  .0422(6) Uij 1
 Cl2  .27405(11)  .23436(5)  .15191(11)  .0488(7) Uij 1
 N11  .1504(3)  .11940(10)
 .2604(3)  .034(2) Uij 1
 N21  .3261(3)  .1758(2)  .4151(3)  .037(2) Uij 1
 N31  .3559(3)  .0320(2)  .3031(3)  .038(2) Uij 1
 N41  .3439(3)  .0813(2)  .0880(3)  .037(2) Uij 1
 C12  .0661(4)  .0892(2)  .1860(4)  .045(3) Uij 1
 C13  -.0593(4)  .0898(2)  .1956(4)  .056(3) Uij 1
 C14  -.0980(4)  .1238(2)  .2838(5)  .053(3) Uij 1
 C15  -.0115(4)  .1570(2)  .3643(4)  .045(3) Uij 1
 C16  .1131(4)  .1525(2)  .3504(3)  .035(2) Uij 1
 C17  -.0415(5)  .1944(2)  .4595(5)  .058(3) Uij 1
 C22  .4137(4)  .2012(2)  .4934(4)  .048(3) Uij 1
 C23  .3892(5)  .2349(2)  .5922(4)  .061(3) Uij 1
 C24  .2704(5)  .2433(2)  .6083(4)  .058(3) Uij 1
 C25  .1742(4)  .2173(2)  .5274(4)  .048(3) Uij 1
 C26  .2073(4)  .1828(2)  .4324(4)  .036(2) Uij 1
 C27  .0459(5)  .2233(2)  .5364(5)  .058(3) Uij 1
 C32  .3588(4)  .0084(2)  .4094(4)  .050(3) Uij 1
 C33  .3552(5)  -.0585(3)  .4325(5)  .065(4) Uij 1
 C34  .3492(5)  -.1016(2)  .3432(5)  .063(3) Uij 1
 C35  .3486(4)  -.0791(2)  .2294(4)  .051(3) Uij 1
 C36  .3516(4)  -.0110(2)  .2127(4)  .039(2) Uij 1
 C37  .3460(5)  -.1203(2)  .1297(6)  .062(3) Uij 1
 C42  .3425(4)  .1064(2)  -.0175(4)  .048(3) Uij 1
 C43  .3438(4)  .0678(3)  -.1162(4)  .056(3) Uij 1
 C44  .3454(4)  .0013(3)  -.1057(4)  .058(3) Uij 1
 C45  .3459(4)  -.0272(2)  .0034(4)  .046(3) Uij 1
 C46  .3468(4)  .0152(2)  .0990(4)  .036(2) Uij 1
 C47  .3467(5)  -.0961(2)  .0235(5)  .060(3) Uij 1
 N1  -.0258(9)  .0649(5)  .8932(8)  .128(5) Uiso  .640(10)
 C2  .0076(6)  .1119(5)  .8738(5)  .082(3) Uiso  .640(10)
 C3  .0539(13)  .1769(6)  .8469(11)  .106(4) Uiso  .640(10)
 N4  .1857(9)  .0544(5)  .6164(8)  .082(3) Uiso  .50
 C5  .0901(11)  .0425(4)  .5948(7)  .084(4) Uiso  .50
 C6  -.0423(14)  .0260(8)  .5649(15)  .138(6) Uiso  .50
 N7  .035(3)  .0692(16)  .690(3)  .30(2) Uiso  .36
 C8  .021(2)  .1062(14)  .751(2)  .21(2) Uiso  .36
 C9  .001(3)  .1575(16)  .836(3)  .147(12) Uiso  .36
 H12  .0915  .0660  .1232  .055 Uiso 1
 H13  -.1171  .0667  .1411  .067 Uiso 1
 H14  -.1832  .1250  .2905  .064 Uiso 1
 H17  -.1257  .1988  .4687  .070 Uiso 1
 H22  .4972  .1965  .4822  .058 Uiso 1
 H23  .4550  .2516  .6472  .073 Uiso 1
 H24  .2525  .2668  .6741  .070 Uiso 1
 H27  .0223  .2482  .5980  .069 Uiso 1
 H32  .3634  .0381  .4726  .059 Uiso 1
 H33  .3570  -.0736  .5099  .078 Uiso 1
 H34  .3454  -.1471  .3578  .076 Uiso 1
 H37  .3436  -.1663  .1396  .074 Uiso 1
 H42  .3405  .1525  -.0261  .057 Uiso 1
 H43  .3435  .0876  -.1901  .067 Uiso 1
 H44  .3462  -.0254  -.1723  .069 Uiso 1
 H47  .3478  -.1251  -.0401  .072 Uiso 1
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  .0308(3)  .0280(3)  .0371(3)  -.0004(2)  .0116(2)  -.0023(2)
 Cl1  .0309(6)  .0490(6)  .0490(6)  -.0003(4)  .0132(5)  -.0027(5)
 Cl2  .0519(7)  .0354(6)  .0641(7)  .0084(5)  .0248(6)  .0130(5)
 N11  .030(2)  .033(2)  .042(2)  -.0020(10)
  .0110(10)
   .0020(10)
 N21  .035(2)  .035(2)  .042(2)  .0000(10)
 .012(2)  -.004(2)
 N31  .038(2)  .032(2)  .045(2)  .0000(10)
 .009(2)  .000(2)
 N41  .033(2)  .038(2)  .040(2)  .0040(10)
 .010(2)  -.003(2)
 C12  .037(2)  .046(3)  .054(3)  -.001(2)  .009(2)  .000(2)
 C13  .040(3)  .059(3)  .066(3)  -.008(2)  -.001(2)  .001(3)
 C14  .029(2)  .057(3)  .075(3)  .005(2)  .013(2)  .017(3)
 C15  .040(3)  .042(2)  .056(3)  .007(2)  .019(2)  .014(2)
 C16  .037(2)  .030(2)  .042(2)  .001(2)  .017(2)  .005(2)
 C17  .052(3)  .055(3)  .078(4)  .016(2)  .040(3)  .012(3)
 C22  .047(3)  .047(3)  .051(3)  .003(2)  .009(2)  -.009(2)
 C23  .068(4)  .059(3)  .055(3)  .004(3)  .005(3)  -.019(3)
 C24  .076(4)  .053(3)  .048(3)  .006(3)  .019(3)  -.019(2)
 C25  .058(3)  .036(2)  .054(3)  .007(2)  .027(2)  .001(2)
 C26  .041(2)  .029(2)  .043(2)  .004(2)  .017(2)  .003(2)
 C27  .066(3)  .052(3)  .064(3)  .013(3)  .035(3)  -.002(2)
 C32  .054(3)  .045(3)  .050(3)  -.005(2)  .006(2)  .006(2)
 C33  .068(4)  .054(3)  .070(4)  -.004(3)  .002(3)  .020(3)
 C34  .061(3)  .036(3)  .087(4)  -.006(2)  -.004(3)  .011(3)
 C35  .040(3)  .035(2)  .075(4)  .002(2)  .001(2)  -.002(2)
 C36  .028(2)  .030(2)  .058(3)  -.001(2)  .003(2)  -.007(2)
 C37  .055(3)  .033(3)  .093(4)  .000(2)  .000(3)  -.018(3)
 C42  .045(3)  .056(3)  .044(3)  -.001(2)  .010(2)  .000(2)
 C43  .047(3)  .081(4)  .042(3)  -.002(3)  .012(2)  -.012(3)
 C44  .038(3)  .079(4)  .057(3)  -.004(2)  .011(2)  -.027(3)
 C45  .026(2)  .049(3)  .063(3)  .000(2)  .006(2)  -.022(2)
 C46  .026(2)  .034(2)  .049(3)  .002(2)  .004(2)  -.010(2)
 C47  .050(3)  .045(3)  .084(4)  .002(2)  .006(3)  -.030(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
 Co N41 2.155(3) yes
 Co N21 2.157(3) yes
 Co N11 2.164(3) yes
 Co N31 2.167(3) yes
 Co Cl1 2.4160(10)
 yes
 Co Cl2 2.4230(10)
 yes
 N11 C12 1.317(5) no
 N11 C16 1.365(5) no
 N21 C22 1.322(5) no
 N21 C26 1.357(5) no
 N31 C32 1.324(5) no
 N31 C36 1.368(5) no
 N41 C42 1.329(5) no
 N41 C46 1.360(5) no
 C12 C13 1.397(6) no
 C13 C14 1.363(7) no
 C14 C15 1.400(7) no
 C15 C16 1.404(6) no
 C15 C17 1.427(7) no
 C16 C26 1.432(6) no
 C17 C27 1.342(7) no
 C22 C23 1.403(6) no
 C23 C24 1.356(7) no
 C24 C25 1.404(7) no
 C25 C26 1.408(6) no
 C25 C27 1.432(7) no
 C32 C33 1.398(7) no
 C33 C34 1.358(8) no
 C34 C35 1.401(7) no
 C35 C36 1.410(6) no
 C35 C37 1.432(7) no
 C36 C46 1.421(6) no
 C37 C47 1.334(8) no
 C42 C43 1.396(6) no
 C43 C44 1.368(7) no
 C44 C45 1.397(7) no
 C45 C46 1.409(6) no
 C45 C47 1.431(7) no
 N1 C2 1.067(10) no
 C2 C3 1.478(14) no
 N4 C5 1.067(10) no
 C5 C6 1.478(14) no
 N7 C8 1.067(10) no
 C8 C9 1.478(14) no
 C12 H12  .950 no
 C13 H13  .950 no
 C14 H14  .950 no
 C17 H17  .950 no
 C22 H22  .950 no
 C23 H23  .950 no
 C24 H24  .950 no
 C27 H27  .950 no
 C32 H32  .950 no
 C33 H33  .950 no
 C34 H34  .950 no
 C37 H37  .950 no
 C42 H42  .950 no
 C43 H43  .950 no
 C44 H44  .950 no
 C47 H47  .950 no