#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013960.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_2013960
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m208
_journal_page_last  m209
_publ_section_title
;
A metal-mediated dimerization of the ligand
bis(N,N-diethylamino)carbeniumdithiocarboxylate
;
loop_
_publ_author_name
  'Banerjee, Sangeeta Ray'
  'Zubieta, Jon '
_chemical_formula_moiety  'C21 H42 N4 S4 2+, Cl5 O Re 2-'
_chemical_formula_sum  'C21 H42 Cl5 N4 O Re S4'
_chemical_formula_iupac  '(C21 H42 N4 S4) [Re Cl5 O1]'
_chemical_formula_weight  858.28
_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+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  13.1381(5)
_cell_length_b  16.3486(7)
_cell_length_c  15.7094(6)
_cell_angle_alpha  90.00
_cell_angle_beta  94.0030(10)
_cell_angle_gamma  90.00
_cell_volume  3366.0(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  90(2)
_exptl_crystal_density_diffrn  1.694
_diffrn_ambient_temperature  90(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
  Re1 0.527008(6) 0.696602(5) 0.487325(5) 0.01556(3) Uani d . 1 . . Re
  Cl1 0.56523(5) 0.68897(3) 0.34104(3) 0.02233(11) Uani d . 1 . . Cl
  Cl2 0.35210(4) 0.72002(3) 0.43906(4) 0.02062(10) Uani d . 1 . . Cl
  Cl3 0.55376(4) 0.84493(3) 0.47914(3) 0.01948(10) Uani d . 1 . . Cl
  Cl4 0.49064(4) 0.72411(3) 0.63348(3) 0.01993(10) Uani d . 1 . . Cl
  Cl5 0.70669(4) 0.69182(3) 0.53003(4) 0.02193(10) Uani d . 1 . . Cl
  S1 0.23796(4) -0.07465(4) 0.64456(3) 0.01979(10) Uani d . 1 . . S
  S2 0.44490(4) 0.00497(4) 0.67031(4) 0.02377(11) Uani d . 1 . . S
  S3 0.33135(4) -0.05591(3) 0.47577(3) 0.01641(9) Uani d . 1 . . S
  S4 0.10904(5) -0.10405(5) 0.45207(4) 0.03147(14) Uani d . 1 . . S
  O1 0.51257(14) 0.59535(10) 0.49998(11) 0.0234(3) Uani d . 1 . . O
  N1 0.26601(15) 0.11146(12) 0.76211(12) 0.0179(3) Uani d . 1 . . N
  N2 0.28109(15) -0.01116(12) 0.84195(12) 0.0193(4) Uani d . 1 . . N
  N3 0.20680(16) -0.05274(12) 0.27073(12) 0.0209(4) Uani d . 1 . . N
  N4 0.20663(14) 0.07070(12) 0.34890(12) 0.0182(3) Uani d . 1 . . N
  C1 0.3892(2) 0.18456(18) 0.85998(18) 0.0308(6) Uani d . 1 . . C
  H1A 0.4192 0.1326 0.8803 0.046 Uiso calc R 1 . . H
  H1B 0.3959 0.2251 0.9059 0.046 Uiso calc R 1 . . H
  H1C 0.4249 0.2041 0.8112 0.046 Uiso calc R 1 . . H
  C2 0.27751(18) 0.17193(14) 0.83301(15) 0.0209(4) Uani d . 1 . . C
  H2A 0.2413 0.1520 0.8822 0.025 Uiso calc R 1 . . H
  H2B 0.2465 0.2247 0.8141 0.025 Uiso calc R 1 . . H
  C3 0.24901(18) 0.14949(14) 0.67623(14) 0.0208(4) Uani d . 1 . . C
  H3A 0.2668 0.1097 0.6321 0.025 Uiso calc R 1 . . H
  H3B 0.2941 0.1977 0.6725 0.025 Uiso calc R 1 . . H
  C4 0.1394(2) 0.1756(2) 0.65947(18) 0.0333(6) Uani d . 1 . . C
  H4A 0.0953 0.1272 0.6567 0.050 Uiso calc R 1 . . H
  H4B 0.1315 0.2052 0.6051 0.050 Uiso calc R 1 . . H
  H4C 0.1201 0.2115 0.7057 0.050 Uiso calc R 1 . . H
  C5 0.2601(3) 0.03196(18) 0.99382(16) 0.0342(6) Uani d . 1 . . C
  H5A 0.2943 -0.0163 1.0194 0.051 Uiso calc R 1 . . H
  H5B 0.2086 0.0515 1.0312 0.051 Uiso calc R 1 . . H
  H5C 0.3105 0.0752 0.9866 0.051 Uiso calc R 1 . . H
  C6 0.2091(2) 0.00954(16) 0.90794(16) 0.0257(5) Uani d . 1 . . C
  H6A 0.1637 -0.0379 0.9153 0.031 Uiso calc R 1 . . H
  H6B 0.1659 0.0559 0.8870 0.031 Uiso calc R 1 . . H
  C7 0.4436(2) -0.07757(19) 0.89654(18) 0.0333(6) Uani d . 1 . . C
  H7A 0.4825 -0.0425 0.8599 0.050 Uiso calc R 1 . . H
  H7B 0.4776 -0.1308 0.9035 0.050 Uiso calc R 1 . . H
  H7C 0.4401 -0.0517 0.9525 0.050 Uiso calc R 1 . . H
  C8 0.33634(19) -0.08960(15) 0.85568(15) 0.0230(4) Uani d . 1 . . C
  H8A 0.3403 -0.1177 0.8002 0.028 Uiso calc R 1 . . H
  H8B 0.2976 -0.1252 0.8928 0.028 Uiso calc R 1 . . H
  C9 0.28891(17) 0.03281(14) 0.77096(13) 0.0180(4) Uani d . 1 . . C
  C10 0.32944(17) -0.01113(13) 0.69539(13) 0.0177(4) Uani d . 1 . . C
  C11 0.21236(17) -0.05829(14) 0.42455(13) 0.0185(4) Uani d . 1 . . C
  C12 0.20880(16) -0.01000(14) 0.34226(13) 0.0174(4) Uani d . 1 . . C
  C13 0.17542(18) 0.11199(15) 0.42693(15) 0.0219(4) Uani d . 1 . . C
  H13A 0.2286 0.1517 0.4472 0.026 Uiso calc R 1 . . H
  H13B 0.1684 0.0710 0.4725 0.026 Uiso calc R 1 . . H
  C14 0.0748(2) 0.1563(2) 0.40878(17) 0.0326(6) Uani d . 1 . . C
  H14A 0.0810 0.1951 0.3619 0.049 Uiso calc R 1 . . H
  H14B 0.0572 0.1859 0.4600 0.049 Uiso calc R 1 . . H
  H14C 0.0211 0.1164 0.3927 0.049 Uiso calc R 1 . . H
  C15 0.23491(19) 0.12923(15) 0.28213(16) 0.0248(5) Uani d . 1 . . C
  H15A 0.2331 0.1855 0.3052 0.030 Uiso calc R 1 . . H
  H15B 0.1838 0.1259 0.2328 0.030 Uiso calc R 1 . . H
  C16 0.3402(2) 0.11255(17) 0.2518(2) 0.0328(6) Uani d . 1 . . C
  H16A 0.3915 0.1183 0.2998 0.049 Uiso calc R 1 . . H
  H16B 0.3546 0.1517 0.2070 0.049 Uiso calc R 1 . . H
  H16C 0.3425 0.0568 0.2290 0.049 Uiso calc R 1 . . H
  C17 0.2428(2) -0.13907(15) 0.26885(15) 0.0239(5) Uani d . 1 . . C
  H17A 0.1940 -0.1719 0.2320 0.029 Uiso calc R 1 . . H
  H17B 0.2448 -0.1622 0.3272 0.029 Uiso calc R 1 . . H
  C18 0.3472(2) -0.14469(18) 0.2355(2) 0.0357(6) Uani d . 1 . . C
  H18A 0.3455 -0.1208 0.1782 0.054 Uiso calc R 1 . . H
  H18B 0.3678 -0.2022 0.2330 0.054 Uiso calc R 1 . . H
  H18C 0.3962 -0.1147 0.2736 0.054 Uiso calc R 1 . . H
  C19 0.1568(2) -0.02289(17) 0.18869(15) 0.0289(5) Uani d . 1 . . C
  H19A 0.1659 -0.0638 0.1434 0.035 Uiso calc R 1 . . H
  H19B 0.1897 0.0287 0.1721 0.035 Uiso calc R 1 . . H
  C20 0.0441(2) -0.00819(17) 0.19656(18) 0.0338(6) Uani d . 1 . . C
  H20A 0.0113 -0.0595 0.2116 0.051 Uiso calc R 1 . . H
  H20B 0.0130 0.0119 0.1420 0.051 Uiso calc R 1 . . H
  H20C 0.0352 0.0326 0.2412 0.051 Uiso calc R 1 . . H
  C21 0.31190(19) -0.12135(14) 0.56544(13) 0.0198(4) Uani d . 1 . . C
  H21A 0.2769 -0.1718 0.5445 0.024 Uiso calc R 1 . . H
  H21B 0.3792 -0.1373 0.5926 0.024 Uiso calc R 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
  Re1 0.02031(4) 0.01289(4) 0.01363(4) -0.00065(3) 0.00217(3) 0.00047(3)
  Cl1 0.0321(3) 0.0199(2) 0.0157(2) -0.0035(2) 0.0062(2) -0.00073(18)
  Cl2 0.0214(2) 0.0188(2) 0.0212(2) -0.00087(19) -0.00135(19) -0.00199(19)
  Cl3 0.0221(2) 0.0140(2) 0.0225(2) -0.00073(18) 0.00293(19) 0.00165(17)
  Cl4 0.0257(2) 0.0204(2) 0.0140(2) 0.00225(19) 0.00389(18) 0.00136(18)
  Cl5 0.0212(2) 0.0203(2) 0.0242(3) 0.00323(19) 0.0004(2) -0.00134(19)
  S1 0.0233(3) 0.0202(2) 0.0158(2) -0.0043(2) 0.00117(19) -0.00278(19)
  S2 0.0196(2) 0.0292(3) 0.0227(3) -0.0026(2) 0.0028(2) -0.0029(2)
  S3 0.0181(2) 0.0166(2) 0.0141(2) 0.00019(18) -0.00176(17) 0.00108(18)
  S4 0.0257(3) 0.0434(4) 0.0248(3) -0.0162(3) -0.0022(2) 0.0066(3)
  O1 0.0343(9) 0.0156(7) 0.0206(8) -0.0016(7) 0.0033(7) 0.0011(6)
  N1 0.0230(9) 0.0154(8) 0.0153(8) -0.0033(7) 0.0013(7) -0.0014(6)
  N2 0.0235(9) 0.0184(8) 0.0164(8) -0.0018(7) 0.0040(7) -0.0010(7)
  N3 0.0283(10) 0.0195(9) 0.0143(8) 0.0004(8) -0.0024(7) 0.0006(7)
  N4 0.0199(8) 0.0181(8) 0.0163(8) 0.0001(7) -0.0005(7) 0.0015(7)
  C1 0.0289(13) 0.0355(14) 0.0275(12) -0.0117(11) -0.0007(10) -0.0043(10)
  C2 0.0256(11) 0.0173(10) 0.0200(10) -0.0025(8) 0.0024(8) -0.0039(8)
  C3 0.0258(11) 0.0186(10) 0.0184(9) -0.0006(8) 0.0041(8) 0.0022(8)
  C4 0.0291(13) 0.0455(16) 0.0249(12) 0.0037(12) -0.0013(10) 0.0062(11)
  C5 0.0552(18) 0.0287(13) 0.0203(11) 0.0052(12) 0.0136(11) 0.0019(10)
  C6 0.0295(12) 0.0234(11) 0.0259(11) -0.0019(9) 0.0133(10) 0.0020(9)
  C7 0.0298(13) 0.0405(15) 0.0295(13) 0.0070(12) 0.0011(10) -0.0002(11)
  C8 0.0300(12) 0.0219(11) 0.0169(10) 0.0021(9) 0.0012(8) 0.0010(8)
  C9 0.0197(9) 0.0192(10) 0.0150(9) -0.0032(8) 0.0008(7) -0.0019(7)
  C10 0.0225(10) 0.0176(9) 0.0127(8) -0.0001(8) -0.0001(7) -0.0003(7)
  C11 0.0211(10) 0.0194(10) 0.0146(9) -0.0030(8) -0.0022(7) 0.0002(7)
  C12 0.0182(9) 0.0189(10) 0.0148(9) -0.0007(8) -0.0019(7) 0.0023(7)
  C13 0.0243(11) 0.0205(10) 0.0208(10) 0.0037(9) -0.0003(8) -0.0019(8)
  C14 0.0266(12) 0.0476(17) 0.0244(12) 0.0140(12) 0.0070(10) 0.0082(11)
  C15 0.0270(11) 0.0196(11) 0.0289(12) 0.0030(9) 0.0093(9) 0.0067(9)
  C16 0.0305(13) 0.0245(12) 0.0454(16) 0.0017(10) 0.0176(12) 0.0027(11)
  C17 0.0327(12) 0.0181(10) 0.0203(10) -0.0024(9) -0.0034(9) -0.0049(8)
  C18 0.0271(13) 0.0271(13) 0.0520(18) -0.0026(10) -0.0031(12) -0.0123(12)
  C19 0.0442(15) 0.0287(12) 0.0128(9) -0.0016(11) -0.0048(9) 0.0030(9)
  C20 0.0428(15) 0.0283(13) 0.0276(12) 0.0067(12) -0.0162(11) -0.0020(10)
  C21 0.0308(11) 0.0157(9) 0.0127(9) 0.0024(8) -0.0004(8) 0.0009(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
  Re1 O1 . 1.6796(17) y
  Re1 Cl1 . 2.3896(6) y
  Re1 Cl2 . 2.3998(6) y
  Re1 Cl5 . 2.4099(6) y
  Re1 Cl4 . 2.4199(5) y
  Re1 Cl3 . 2.4550(5) y
  S1 C10 . 1.740(2) y
  S1 C21 . 1.800(2) y
  S2 C10 . 1.615(2) y
  S3 C11 . 1.708(2) y
  S3 C21 . 1.801(2) y
  S4 C11 . 1.634(2) y
  N1 C9 . 1.326(3) y
  N1 C3 . 1.488(3) y
  N1 C2 . 1.489(3) y
  N2 C9 . 1.337(3) y
  N2 C8 . 1.482(3) no
  N2 C6 . 1.490(3) no
  N3 C12 . 1.322(3) no
  N3 C19 . 1.487(3) no
  N3 C17 . 1.489(3) no
  N4 C12 . 1.324(3) no
  N4 C13 . 1.482(3) no
  N4 C15 . 1.486(3) no
  C1 C2 . 1.513(4) no
  C1 H1A . 0.9800 no
  C1 H1B . 0.9800 no
  C1 H1C . 0.9800 no
  C2 H2A . 0.9900 no
  C2 H2B . 0.9900 no
  C3 C4 . 1.508(4) no
  C3 H3A . 0.9900 no
  C3 H3B . 0.9900 no
  C4 H4A . 0.9800 no
  C4 H4B . 0.9800 no
  C4 H4C . 0.9800 no
  C5 C6 . 1.509(4) no
  C5 H5A . 0.9800 no
  C5 H5B . 0.9800 no
  C5 H5C . 0.9800 no
  C6 H6A . 0.9900 no
  C6 H6B . 0.9900 no
  C7 C8 . 1.521(4) no
  C7 H7A . 0.9800 no
  C7 H7B . 0.9800 no
  C7 H7C . 0.9800 no
  C8 H8A . 0.9900 no
  C8 H8B . 0.9900 no
  C9 C10 . 1.516(3) y
  C11 C12 . 1.513(3) y
  C13 C14 . 1.517(3) no
  C13 H13A . 0.9900 no
  C13 H13B . 0.9900 no
  C14 H14A . 0.9800 no
  C14 H14B . 0.9800 no
  C14 H14C . 0.9800 no
  C15 C16 . 1.519(3) no
  C15 H15A . 0.9900 no
  C15 H15B . 0.9900 no
  C16 H16A . 0.9800 no
  C16 H16B . 0.9800 no
  C16 H16C . 0.9800 no
  C17 C18 . 1.505(4) no
  C17 H17A . 0.9900 no
  C17 H17B . 0.9900 no
  C18 H18A . 0.9800 no
  C18 H18B . 0.9800 no
  C18 H18C . 0.9800 no
  C19 C20 . 1.513(4) no
  C19 H19A . 0.9900 no
  C19 H19B . 0.9900 no
  C20 H20A . 0.9800 no
  C20 H20B . 0.9800 no
  C20 H20C . 0.9800 no
  C21 H21A . 0.9900 no
  C21 H21B . 0.9900 no