#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005343.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_2005343
_journal_name_full  'Acta Crystallography'
_journal_year       1996
_journal_volume  C52
_journal_page_first  2191
_journal_page_last  2193
_publ_section_title
;
Bis(nitrato-O,O')bis{2-[2-(2-thienyl)ethynyl]pyridine-N}cobalt(II)
;
_chemical_formula_iupac  '[Co (N O3)2 (C11 H7 N S)2]'
_chemical_formula_sum  'C22 H14 Co N4 O6 S2'
_chemical_formula_structural  'Co (C11 H7 N S)2 (N O3)2 '
_chemical_formula_weight  553.44
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 x,y,z
 -x,y,1/2-z
 -x,-y,-z
 x,-y,1/2+z
 1/2+x,1/2+y,z
 1/2-x,1/2+y,1/2-z
 1/2-x,1/2-y,-z
 1/2+x,1/2-y,1/2+z
_symmetry_space_group_name_H-M  'C 2/c'
_cell_length_a  21.2695(10)
_cell_length_b  10.376(2)
_cell_length_c  12.054(2)
_cell_angle_alpha  90
_cell_angle_beta  117.297(10)
_cell_angle_gamma  90
_cell_volume  2364.0(6)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.555
_cell_measurement_temperature  180
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Co1 1.000 0.50000 0.40138(11) 0.25000 0.0275(3)
 S22A 0.580(7) 0.2377(3) 0.0576(7) -0.1487(5) 0.0413(12)
 S22B 0.420(7) 0.3220(6) 0.2457(10) -0.1819(8) 0.049(2)
 O32 1.000 0.5813(2) 0.4848(4) 0.4041(4) 0.0347(12)
 O33 1.000 0.6430(2) 0.6514(5) 0.4030(4) 0.0473(16)
 O34 1.000 0.5669(2) 0.5618(4) 0.2303(4) 0.0385(14)
 N11 1.000 0.4650(2) 0.2774(4) 0.3438(4) 0.0279(14)
 N31 1.000 0.5986(2) 0.5694(4) 0.3471(4) 0.0291(16)
 C12 1.000 0.4952(3) 0.2868(6) 0.4689(5) 0.0332(17)
 C13 1.000 0.4784(3) 0.2052(6) 0.5402(6) 0.0406(19)
 C14 1.000 0.4291(3) 0.1122(6) 0.4854(7) 0.049(2)
 C15 1.000 0.3969(3) 0.1005(6) 0.3563(6) 0.046(2)
 C16 1.000 0.4154(3) 0.1853(5) 0.2896(5) 0.0320(17)
 C17 1.000 0.3808(3) 0.1804(6) 0.1543(6) 0.0361(19)
 C18 1.000 0.3463(3) 0.1726(6) 0.0448(6) 0.0365(19)
 C21 1.000 0.3049(3) 0.1634(6) -0.0853(6) 0.0349(17)
 C23A 0.580(7) 0.2189(8) 0.0974(17) -0.2957(14) 0.038(4)
 C23B 0.420(7) 0.2572(12) 0.176(2) -0.308(2) 0.038(4)
 C24A 0.580(7) 0.2568(10) 0.1957(16) -0.3024(17) 0.046(5)
 C24B 0.420(7) 0.2167(12) 0.097(3) -0.275(2) 0.046(5)
 C25A 0.580(7) 0.3114(17) 0.237(3) -0.183(3) 0.063(10)
 C25B 0.420(7) 0.245(2) 0.077(4) -0.144(3) 0.063(10)
 H12 1.000 0.5287(3) 0.3510(6) 0.5082(5) 0.0400
 H13 1.000 0.5010(3) 0.2136(6) 0.6267(6) 0.0490
 H14 1.000 0.4170(3) 0.0571(6) 0.5335(7) 0.0580
 H15 1.000 0.3634(3) 0.0365(6) 0.3162(6) 0.0550
 H23A 0.580(7) 0.1853(8) 0.0546(17) -0.3655(14) 0.0450
 H23B 0.420(7) 0.2498(12) 0.189(2) -0.390(2) 0.0450
 H24A 0.580(7) 0.2489(10) 0.2343(16) -0.3773(17) 0.0550
 H24B 0.420(7) 0.1747(12) 0.059(3) -0.334(2) 0.0550
 H25A 0.580(7) 0.3450(17) 0.301(3) -0.170(3) 0.0750
 H25B 0.420(7) 0.228(2) 0.020(4) -0.104(3) 0.0750