#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006269.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_2006269
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  837
_journal_page_last  838
_publ_section_title
;
Dichlorobis[1,3-dimethylimidazole-2(3H)-selone-Se]cobalt(II)
;
loop_
_publ_author_name
 'Williams, Daniel J.'
 'Jones, Timothy A.'
 'Rice, Edward D.'
 'Davis, Kerri J.'
 'Ritchie, John A.'
 'Pennington, William T.'
 'Schimek, George L.'
_chemical_formula_moiety  'Co1 (Se1 C5 H8 N2)2 Cl2'
_chemical_formula_sum  'C10 H16 Cl2 Co1 N4 Se2'
_chemical_formula_analytical  'C10.00 H15.8 Cl2 Co1 N3.990 Se2'
_chemical_formula_iupac  '[Co1 Cl2 (C5 H8 N2 Se1)2]'
_chemical_formula_weight  480.02
_chemical_melting_point  '485-487'
_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'
 '  -x+0.5, +y+0.5, -z+0.5'
 '  -x,  -y, -z'
 '  +x+0.5, -y+0.5,   z+0.5'
_cell_length_a  9.510(2)
_cell_length_b  13.750(3)
_cell_length_c  13.410(2)
_cell_angle_alpha  90
_cell_angle_beta  107.580(10)
_cell_angle_gamma  90
_cell_volume  1671.7(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.907
_diffrn_ambient_temperature  295
_refine_ls_R_factor_obs   .0333
_refine_ls_wR_factor_obs   .0398
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_calc_flag
_atom_site_refinement_flags
 Se1  .17870(10)
 .03850(10)
  .05880(10)
   .0400(10)
  Uani d .
 Se2  .33030(10)
 .04230(10)
  .35600(10)
   .0460(10)
  Uani d .
 Co1  .09640(10)
 .01790(10)
  .21450(10)
   .0350(10)
  Uani d .
 Cl1  -.0692(2)  .1389(2)  .2087(2)  .0450(10)
   Uani d .
 Cl2  .0007(3)  -.1256(2)  .2443(2)  .0510(10)
   Uani d .
 N1  .4033(7)  -.1087(6)  .1229(5)  .038(3) Uani d .
 N2  .4970(7)  .0354(5)  .1300(5)  .035(3) Uani d .
 N3  .2344(8)  -.0205(6)  .5288(6)  .047(3) Uani d .
 N4  .3362(7)  -.1364(6)  .4682(6)  .040(3) Uani d .
 C1  .3684(9)  -.0146(7)  .1073(6)  .036(4) Uani d .
 C2  .5546(10)  -.1196(7)  .1545(7)  .044(4) Uani d .
 C3  .6136(9)  -.0295(8)  .1601(7)  .048(4) Uani d .
 C4  .2954(11)  -.1884(7)  .1020(8)  .058(4) Uani d .
 C5  .5108(10)  .1407(7)  .1300(8)  .057(5) Uani d .
 C6  .2988(8)  -.0434(8)  .4558(6)  .036(3) Uani d .
 C7  .2350(11)  -.1049(9)  .5890(8)  .060(5) Uani d .
 C8  .2987(10)  -.1742(8)  .5507(8)  .052(4) Uani d .
 C9  .1774(12)  .0754(8)  .5450(9)  .071(5) Uani d .
 C10  .4077(12)  -.1918(8)  .4053(9)  .068(5) Uani d .
 H2A  .6075  -.1799  .1696  .15(2) Uovl calc UR
 H3A  .7167  -.0135  .1806  .15(2) Uovl calc UR
 H4A  .3451  -.2500  .1128  .15(2) Uovl calc UR
 H4B  .2336  -.1851  .0309  .15(2) Uovl calc UR
 H4C  .2356  -.1830  .1480  .15(2) Uovl calc UR
 H5A  .4144  .1693  .1062  .15(2) Uovl calc UR
 H5B  .5608  .1632  .1993  .15(2) Uovl calc UR
 H5C  .5662  .1592  .0839  .15(2) Uovl calc UR
 H7A  .1966  -.1098  .6472  .15(2) Uovl calc UR
 H8A  .3147  -.2398  .5760  .15(2) Uovl calc UR
 H9A  .1898  .1200  .4932  .15(2) Uovl calc UR
 H9B  .0746  .0701  .5390  .15(2) Uovl calc UR
 H9C  .2304  .0989  .6133  .15(2) Uovl calc UR
 H10A  .4574  -.2456  .4468  .15(2) Uovl calc UR
 H10B  .4804  -.1540  .3862  .15(2) Uovl calc UR
 H10C  .3381  -.2178  .3436  .15(2) Uovl calc UR
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
 Se1  .0270(10)
   .0610(10)
   .0340(10)
   .0060(10)
   .0100(10)
   .0070(10)
  Se
 Se2  .0380(10)
   .0620(10)
   .0350(10)
   -.0120(10)
 .0090(10)
 .0060(10)
   Se
 Co1  .0300(10)
   .0430(10)
   .0360(10)
   .0000(10)
   .0150(10)
   .0030(10)
  Co
 Cl1  .0370(10)
   .049(2)  .058(2)  .0010(10)
   .0270(10)
   -.0010(10)
   Cl
 Cl2  .0480(10)
   .046(2)  .060(2)  -.0080(10)
 .0190(10)
 .0080(10)
   Cl
 N1  .035(5)  .037(5)  .043(5)  .002(4)  .011(4)  -.005(4) N
 N2  .033(4)  .028(4)  .045(5)  -.004(4)  .015(3)  -.010(4) N
 N3  .041(5)  .068(6)  .034(5)  -.007(5)  .014(4)  -.007(4) N
 N4  .035(4)  .041(5)  .047(5)  .001(4)  .015(4)  -.003(4) N
 C1  .027(5)  .061(7)  .022(5)  -.001(5)  .011(4)  -.008(5) C
 C2  .041(6)  .040(6)  .051(6)  .012(5)  .011(5)  -.003(5) C
 C3  .029(5)  .073(8)  .045(6)  .009(6)  .013(4)  -.001(6) C
 C4  .058(7)  .043(7)  .072(8)  -.017(6)  .019(6)  -.005(6) C
 C5  .046(6)  .049(7)  .077(8)  -.015(5)  .018(6)  -.010(6) C
 C6  .022(4)  .065(7)  .019(4)  -.004(5)  .004(4)  -.007(5) C
 C7  .052(6)  .085(9)  .049(7)  -.009(7)  .026(5)  .019(7) C
 C8  .047(6)  .057(8)  .050(7)  -.005(6)  .010(5)  .013(6) C
 C9  .077(8)  .067(8)  .088(9)  .009(7)  .053(7)  -.016(7) C
 C10  .070(8)  .064(8)  .077(8)  .007(6)  .031(7)  -.011(6) C
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
 Se1 Co1 2.458(2) yes
 Se2 Co1 2.4720(10)
   yes
 Co1 Cl1 2.277(3) yes
 Co1 Cl2 2.259(3) yes
 Se1 C1 1.871(8) yes
 Se2 C6 1.875(10) yes
 N1 C1 1.340(10)
   ?
 N1 C2 1.380(10)
   ?
 N1 C4 1.470(10)
   ?
 N2 C1 1.360(10)
   ?
 N2 C3 1.390(10)
   ?
 N2 C5 1.450(10)
   ?
 N3 C6 1.340(10)
   ?
 N3 C7 1.41(2) ?
 N3 C9 1.470(10)
   ?
 N4 C6 1.330(10)
   ?
 N4 C8 1.360(10)
   ?
 N4 C10 1.45(2) ?
 C2 C3 1.35(2) ?
 C7 C8 1.31(2) ?
 C2 H2A  .960 ?
 C3 H3A  .960 ?
 C4 H4A  .960 ?
 C4 H4B  .959 ?
 C4 H4C  .959 ?
 C5 H5A  .960 ?
 C5 H5B  .959 ?
 C5 H5C  .959 ?
 C7 H7A  .959 ?
 C8 H8A  .960 ?
 C9 H9A  .959 ?
 C9 H9B  .960 ?
 C9 H9C  .959 ?
 C10 H10A  .960 ?
 C10 H10B  .960 ?
 C10 H10C  .959 ?