#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/83/2008374.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_2008374
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  489
_journal_page_last  491
_publ_section_title
;
Bis(\m-3,7-diethyl-3,7-diazanonane-1,9-dithiolato)dimanganese(II)
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'J\"org Schneider'
  'Birgit Schnautz'
  'Ralf Hauptmann'
  'Gerald Henkel'
_chemical_formula_moiety  'C22 H48 Mn2 N4 S4'
_chemical_formula_sum  'C22 H48 Mn2 N4 S4'
_chemical_formula_iupac  '[Mn2 (C11 H24 N2 S2)2]'
_chemical_formula_weight  606.76
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
_cell_length_a  26.392(6)
_cell_length_b  8.0410(10)
_cell_length_c  18.168(4)
_cell_angle_alpha  90.00
_cell_angle_beta  132.390(10)
_cell_angle_gamma  90.00
_cell_volume  2847.6(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.415
_diffrn_ambient_temperature  150
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_type_symbol
  Mn 0.421530(10)
  0.08742(3) 0.39216(2) 0.01333(8) Uani Mn
  S1 0.34559(2) -0.07205(5) 0.24063(3) 0.02536(11) Uani S
  S2 0.45610(2) -0.15407(5) 0.51484(3) 0.01797(10) Uani S
  N1 0.37437(6) 0.3129(2) 0.27892(9) 0.0163(3) Uani N
  N2 0.39048(6) 0.2050(2) 0.46913(9) 0.0159(3) Uani N
  C1 0.29929(9) 0.0951(2) 0.14881(12) 0.0244(4) Uani C
  H1A 0.25202(9) 0.0635(2) 0.09755(12) 0.0302(11) Uiso H
  H1B 0.31788(9) 0.1083(2) 0.11843(12) 0.0302(11) Uiso H
  C2 0.30315(8) 0.2612(2) 0.19234(11) 0.0193(3) Uani C
  H2A 0.28177(8) 0.3452(2) 0.14169(11) 0.0302(11) Uiso H
  H2B 0.27785(8) 0.2531(2) 0.21275(11) 0.0302(11) Uiso H
  C3 0.37452(8) 0.4760(2) 0.31681(12) 0.0219(3) Uani C
  H3A 0.34788(8) 0.5527(2) 0.26202(12) 0.0302(11) Uiso H
  H3B 0.42083(8) 0.5166(2) 0.36314(12) 0.0302(11) Uiso H
  C4 0.34718(8) 0.4760(2) 0.36843(12) 0.0213(3) Uani C
  H4A 0.30317(8) 0.4225(2) 0.32534(12) 0.0302(11) Uiso H
  H4B 0.34034(8) 0.5892(2) 0.37691(12) 0.0302(11) Uiso H
  C5 0.39250(8) 0.3910(2) 0.46936(12) 0.0207(3) Uani C
  H5A 0.43903(8) 0.4246(2) 0.50616(12) 0.0302(11) Uiso H
  H5B 0.37993(8) 0.4309(2) 0.50500(12) 0.0302(11) Uiso H
  C6 0.44229(8) 0.1513(2) 0.57522(11) 0.0224(3) Uani C
  H6A 0.43210(8) 0.2046(2) 0.61124(11) 0.0302(11) Uiso H
  H6B 0.48694(8) 0.1878(2) 0.60355(11) 0.0302(11) Uiso H
  C7 0.44402(9) -0.0361(2) 0.58873(12) 0.0252(4) Uani C
  H7A 0.48065(9) -0.0629(2) 0.65788(12) 0.0302(11) Uiso H
  H7B 0.40177(9) -0.0703(2) 0.56990(12) 0.0302(11) Uiso H
  C8 0.41649(8) 0.3255(2) 0.25201(12) 0.0252(4) Uani C
  H8A 0.41869(8) 0.2170(2) 0.23224(12) 0.0302(11) Uiso H
  H8B 0.46234(8) 0.3558(2) 0.31075(12) 0.0302(11) Uiso H
  C9 0.39216(11) 0.4476(3) 0.1690(2) 0.0394(5) Uani C
  H9A 0.42288(11) 0.4451(3) 0.1578(2) 0.0302(11) Uiso H
  H9B 0.34691(11) 0.4170(3) 0.1088(2) 0.0302(11) Uiso H
  H9C 0.39116(11) 0.5577(3) 0.1883(2) 0.0302(11) Uiso H
  C10 0.32078(8) 0.1416(2) 0.42012(11) 0.0186(3) Uani C
  H10A 0.32082(8) 0.0228(2) 0.41481(11) 0.0302(11) Uiso H
  H10B 0.28870(8) 0.1857(2) 0.35367(11) 0.0302(11) Uiso H
  C11 0.29504(8) 0.1831(2) 0.47203(12) 0.0237(3) Uani C
  H11A 0.25001(8) 0.1375(2) 0.43504(12) 0.0302(11) Uiso H
  H11B 0.32587(8) 0.1368(2) 0.53798(12) 0.0302(11) Uiso H
  H11C 0.29334(8) 0.3017(2) 0.47608(12) 0.0302(11) Uiso 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
  Mn 0.01340(10)
  0.01470(10)
  0.01120(10)
  0.00057(8) 0.00810(10)
  0.00062(8)
  S1 0.0279(2) 0.0168(2) 0.0155(2) 0.0020(2) 0.0082(2) -0.00230(10)
  S2 0.0153(2) 0.0180(2) 0.0164(2) -0.00110(10)
  0.0090(2) 0.00350(10)
  N1 0.0159(6) 0.0173(6) 0.0165(6) 0.0023(5) 0.0112(5) 0.0029(5)
  N2 0.0151(6) 0.0190(6) 0.0136(6) -0.0005(5) 0.0097(5) -0.0005(5)
  C1 0.0249(8) 0.0266(9) 0.0123(7) 0.0045(7) 0.0087(6) 0.0005(6)
  C2 0.0174(7) 0.0211(8) 0.0147(7) 0.0043(6) 0.0090(6) 0.0031(6)
  C3 0.0231(8) 0.0160(7) 0.0250(8) -0.0021(6) 0.0155(7) 0.0011(6)
  C4 0.0222(7) 0.0144(7) 0.0245(8) 0.0008(6) 0.0146(7) -0.0025(6)
  C5 0.0220(8) 0.0191(8) 0.0199(7) -0.0034(6) 0.0138(7) -0.0059(6)
  C6 0.0206(7) 0.0319(9) 0.0138(7) 0.0047(7) 0.0111(6) 0.0000(6)
  C7 0.0251(8) 0.0350(9) 0.0218(8) 0.0096(7) 0.0184(7) 0.0103(7)
  C8 0.0224(8) 0.0342(9) 0.0236(8) 0.0087(7) 0.0174(7) 0.0140(7)
  C9 0.0367(10) 0.0533(13) 0.0385(11) 0.0167(9) 0.0295(9) 0.0280(10)
  C10 0.0180(7) 0.0198(7) 0.0197(7) -0.0009(6) 0.0134(6) -0.0003(6)
  C11 0.0235(8) 0.0270(8) 0.0268(8) 0.0038(7) 0.0195(7) 0.0044(7)
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
  Mn N2 . 2.2510(10)
  yes
  Mn N1 . 2.3700(10)
  yes
  Mn S1 . 2.4090(10)
  yes
  Mn S2 3_656 2.4930(10)
  yes
  Mn S2 . 2.6130(10)
  yes
  S1 C1 . 1.826(2) no
  S2 C7 . 1.839(2) no
  S2 Mn 3_656 2.4930(10)
  no
  N1 C3 . 1.480(2) no
  N1 C2 . 1.481(2) no
  N1 C8 . 1.489(2) no
  N2 C6 . 1.489(2) no
  N2 C10 . 1.493(2) no
  N2 C5 . 1.496(2) no
  C1 C2 . 1.520(2) no
  C3 C4 . 1.521(2) no
  C4 C5 . 1.518(2) no
  C6 C7 . 1.523(3) no
  C8 C9 . 1.532(2) no
  C10 C11 . 1.525(2) no
_cod_database_code 2008374