#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012952.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_2012952
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m461
_journal_page_last  m463
_publ_section_title
;
Bis(1-pyridin-2-ylethanone-\kN
4-phenylthiosemicarbazonato-\k^2^N^4^,S)manganese(II)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Anwar Usman'
  'Ibrahim Abdul Razak'
  'Suchada Chantrapromma'
  'Hoong-Kun Fun'
  'A. Sreekanth'
  'S. Sivakumar'
  'M. R. Pratapchandra Kurup'
_chemical_formula_moiety  'C28 H26 Mn N8 S2'
_chemical_formula_sum  'C28 H26 Mn N8 S2'
_chemical_formula_iupac  '[Mn (C14 H13 N4 S1)2]'
_chemical_formula_weight  593.63
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.58970(10)
_cell_length_b  18.79680(10)
_cell_length_c  10.96880(10)
_cell_angle_alpha  90.00
_cell_angle_beta  96.4270(10)
_cell_angle_gamma  90.00
_cell_volume  2784.29(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  183(2)
_exptl_crystal_density_diffrn  1.416
_diffrn_ambient_temperature  183(2)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Mn1 0.0000 0.18600(3) 0.7500 0.01431(17) Uani d S 1 . . Mn
  N1 0.09372(16) 0.26856(11) 0.8594(2) 0.0169(5) Uani d . 1 . . N
  N2 0.14513(16) 0.19602(11) 0.6694(2) 0.0136(4) Uani d . 1 . . N
  N3 0.17098(16) 0.15613(11) 0.57195(19) 0.0150(5) Uani d . 1 . . N
  C1 0.0645(2) 0.30444(15) 0.9536(3) 0.0232(6) Uani d . 1 . . C
  H1 0.0012 0.2963 0.9752 0.028 Uiso calc R 1 . . H
  C2 0.1242(2) 0.35322(16) 1.0207(3) 0.0270(7) Uani d . 1 . . C
  H2 0.1008 0.3781 1.0848 0.032 Uiso calc R 1 . . H
  C3 0.2191(2) 0.36450(16) 0.9912(3) 0.0274(7) Uani d . 1 . . C
  H3 0.2605 0.3973 1.0348 0.033 Uiso calc R 1 . . H
  C4 0.2518(2) 0.32612(15) 0.8956(3) 0.0219(6) Uani d . 1 . . C
  H4 0.3160 0.3320 0.8756 0.026 Uiso calc R 1 . . H
  C5 0.18743(19) 0.27872(13) 0.8299(2) 0.0147(5) Uani d . 1 . . C
  C6 0.21475(19) 0.23553(13) 0.7240(2) 0.0145(5) Uani d . 1 . . C
  C7 0.3175(2) 0.23835(16) 0.6859(3) 0.0240(6) Uani d . 1 . . C
  H7A 0.3376 0.1914 0.6648 0.036 Uiso calc R 1 . . H
  H7B 0.3625 0.2564 0.7524 0.036 Uiso calc R 1 . . H
  H7C 0.3180 0.2691 0.6161 0.036 Uiso calc R 1 . . H
  S1 -0.01753(5) 0.10103(4) 0.57191(7) 0.02047(19) Uani d . 1 . . S
  C8 0.09992(19) 0.11305(13) 0.5263(2) 0.0147(5) Uani d . 1 . . C
  N4 0.11774(18) 0.07022(13) 0.4299(2) 0.0199(5) Uani d . 1 . . N
  C9 0.2038(2) 0.05697(14) 0.3732(2) 0.0160(5) Uani d . 1 . . C
  C10 0.1929(2) 0.00808(15) 0.2760(3) 0.0224(6) Uani d . 1 . . C
  H10 0.1312 -0.0123 0.2532 0.027 Uiso calc R 1 . . H
  C11 0.2721(2) -0.01038(15) 0.2134(3) 0.0257(7) Uani d . 1 . . C
  H11 0.2634 -0.0423 0.1484 0.031 Uiso calc R 1 . . H
  C12 0.3641(2) 0.01885(16) 0.2480(3) 0.0266(7) Uani d . 1 . . C
  H12 0.4179 0.0062 0.2071 0.032 Uiso calc R 1 . . H
  C13 0.3761(2) 0.06757(15) 0.3446(3) 0.0249(6) Uani d . 1 . . C
  H13 0.4383 0.0869 0.3682 0.030 Uiso calc R 1 . . H
  C14 0.2963(2) 0.08753(15) 0.4061(3) 0.0203(6) Uani d . 1 . . C
  H14 0.3047 0.1211 0.4687 0.024 Uiso calc R 1 . . H
  H4A 0.074(2) 0.0387(16) 0.421(3) 0.019(8) Uiso d . 1 . . 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
  Mn1 0.0118(3) 0.0110(3) 0.0201(3) 0.000 0.0019(2) 0.000
  N1 0.0194(11) 0.0112(10) 0.0196(12) 0.0004(9) -0.0004(9) 0.0002(9)
  N2 0.0142(11) 0.0100(10) 0.0164(11) -0.0014(8) 0.0010(8) 0.0007(8)
  N3 0.0183(11) 0.0131(11) 0.0137(11) -0.0015(9) 0.0020(9) -0.0023(8)
  C1 0.0269(16) 0.0200(14) 0.0223(15) 0.0039(12) 0.0015(12) -0.0007(11)
  C2 0.0344(17) 0.0226(15) 0.0227(16) 0.0054(13) -0.0023(12) -0.0064(12)
  C3 0.0343(17) 0.0181(14) 0.0268(16) -0.0024(13) -0.0099(13) -0.0054(12)
  C4 0.0232(15) 0.0180(14) 0.0231(15) -0.0036(11) -0.0036(11) -0.0016(11)
  C5 0.0160(13) 0.0111(12) 0.0160(13) 0.0000(10) -0.0023(10) 0.0030(10)
  C6 0.0158(12) 0.0102(12) 0.0173(13) -0.0009(10) 0.0004(10) 0.0031(10)
  C7 0.0176(14) 0.0254(15) 0.0290(16) -0.0072(12) 0.0029(11) -0.0020(12)
  S1 0.0132(3) 0.0194(4) 0.0293(4) -0.0043(3) 0.0043(3) -0.0087(3)
  C8 0.0152(12) 0.0134(12) 0.0155(13) -0.0002(10) 0.0015(10) 0.0016(9)
  N4 0.0179(12) 0.0203(12) 0.0221(13) -0.0086(10) 0.0046(9) -0.0079(10)
  C9 0.0195(13) 0.0140(13) 0.0145(13) -0.0021(10) 0.0019(10) -0.0002(10)
  C10 0.0225(15) 0.0205(14) 0.0245(15) -0.0090(11) 0.0041(11) -0.0063(11)
  C11 0.0279(16) 0.0223(15) 0.0279(16) -0.0055(13) 0.0072(12) -0.0085(12)
  C12 0.0220(15) 0.0272(16) 0.0321(17) 0.0012(12) 0.0096(12) -0.0068(13)
  C13 0.0170(14) 0.0265(16) 0.0310(16) -0.0051(12) 0.0019(12) -0.0061(13)
  C14 0.0210(14) 0.0187(14) 0.0210(14) -0.0030(11) 0.0007(11) -0.0064(11)
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
  Mn1 N2 . 2.258(2) yes
  Mn1 N1 . 2.264(2) yes
  Mn1 S1 . 2.5137(8) yes
  N1 C1 . 1.332(3) ?
  N1 C5 . 1.362(3) ?
  N2 C6 . 1.296(3) ?
  N2 N3 . 1.383(3) ?
  N3 C8 . 1.315(3) ?
  C1 C2 . 1.381(4) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.381(4) ?
  C2 H2 . 0.9300 ?
  C3 C4 . 1.386(4) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.392(4) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.498(3) ?
  C6 C7 . 1.503(3) ?
  C7 H7A . 0.9600 ?
  C7 H7B . 0.9600 ?
  C7 H7C . 0.9600 ?
  S1 C8 . 1.740(3) ?
  C8 N4 . 1.372(3) ?
  N4 C9 . 1.406(3) ?
  N4 H4A . 0.83(3) ?
  C9 C14 . 1.393(4) ?
  C9 C10 . 1.403(4) ?
  C10 C11 . 1.385(4) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.379(4) ?
  C11 H11 . 0.9300 ?
  C12 C13 . 1.397(4) ?
  C12 H12 . 0.9300 ?
  C13 C14 . 1.391(4) ?
  C13 H13 . 0.9300 ?
  C14 H14 . 0.9300 ?
_cod_database_code 2012952