#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/27/2012726.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_2012726
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m292
_journal_page_last  m294
_publ_section_title
;
Tetrakis(\m-benzothiazole-2-thiolato)-1:2\k^4^N:S^2^;1:2\k^4^S^2^:N-
dichloro-1\kCl,2\kCl-dirhenium(III)(Re-Re) dichloromethane solvate: a bridged
complex with a long Re-Re quadruple bond
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Horne, Keri T.'
  'Powell, Gregory L.'
  'Daniels, Lee M.'
_chemical_formula_moiety  'C28 H16 Cl2 N4 Re2 S8 , C H2 Cl2'
_chemical_formula_sum  'C29 H18 Cl4 N4 Re2 S8'
_chemical_formula_iupac  '[Re2 (S2 N C7 H4)4 Cl2] , C H2 Cl2'
_chemical_formula_weight  1193.15
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  12.9408(7)
_cell_length_b  15.5347(8)
_cell_length_c  17.5303(9)
_cell_angle_alpha  90
_cell_angle_beta  92.0920(10)
_cell_angle_gamma  90
_cell_volume  3521.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  213(2)
_exptl_crystal_density_diffrn  2.250
_diffrn_ambient_temperature  213(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 0.402035(13) 0.233553(9) 0.636027(8) 0.02012(5) Uani d . 1 . . Re
  Re2 0.570330(13) 0.275300(9) 0.643519(8) 0.01912(4) Uani d . 1 . . Re
  Cl1 0.24541(9) 0.13696(6) 0.61028(6) 0.0319(2) Uani d . 1 . . Cl
  Cl2 0.73142(8) 0.36746(6) 0.62748(6) 0.0282(2) Uani d . 1 . . Cl
  S1 0.43737(9) 0.11491(6) 0.71957(6) 0.0258(2) Uani d . 1 . . S
  S2 0.59375(9) 0.08328(6) 0.84479(6) 0.0296(2) Uani d . 1 . . S
  S3 0.44070(9) 0.14991(6) 0.52467(6) 0.0290(2) Uani d . 1 . . S
  S4 0.63252(10) 0.07321(7) 0.46228(6) 0.0345(3) Uani d . 1 . . S
  S5 0.53868(9) 0.35918(6) 0.53005(6) 0.0278(2) Uani d . 1 . . S
  S6 0.35311(10) 0.42827(7) 0.44396(7) 0.0368(3) Uani d . 1 . . S
  S7 0.53397(9) 0.39333(6) 0.72470(6) 0.0249(2) Uani d . 1 . . S
  S8 0.37442(10) 0.42520(7) 0.83724(6) 0.0323(3) Uani d . 1 . . S
  N1 0.6150(3) 0.20433(18) 0.74394(17) 0.0213(7) Uani d . 1 . . N
  N2 0.6347(3) 0.17647(19) 0.57844(17) 0.0230(7) Uani d . 1 . . N
  N3 0.3410(3) 0.32880(19) 0.56225(18) 0.0241(7) Uani d . 1 . . N
  N4 0.3526(3) 0.30651(19) 0.73294(17) 0.0226(7) Uani d . 1 . . N
  C1 0.5520(3) 0.1392(2) 0.7641(2) 0.0220(9) Uani d . 1 . . C
  C2 0.6958(3) 0.2157(2) 0.7992(2) 0.0228(9) Uani d . 1 . . C
  C3 0.7691(3) 0.2815(2) 0.8013(2) 0.0281(9) Uani d . 1 . . C
  H3 0.7705 0.3230 0.7624 0.034 Uiso calc R 1 . . H
  C4 0.8394(4) 0.2838(3) 0.8620(2) 0.0309(10) Uani d . 1 . . C
  H4 0.8896 0.3275 0.8638 0.037 Uiso calc R 1 . . H
  C5 0.8389(4) 0.2239(3) 0.9208(2) 0.0333(10) Uani d . 1 . . C
  H5 0.8877 0.2279 0.9617 0.040 Uiso calc R 1 . . H
  C6 0.7668(3) 0.1585(3) 0.9191(2) 0.0292(10) Uani d . 1 . . C
  H6 0.7660 0.1173 0.9584 0.035 Uiso calc R 1 . . H
  C7 0.6951(3) 0.1550(2) 0.8580(2) 0.0257(9) Uani d . 1 . . C
  C8 0.5709(3) 0.1393(2) 0.5259(2) 0.0254(9) Uani d . 1 . . C
  C9 0.7373(4) 0.1496(2) 0.5716(2) 0.0265(10) Uani d . 1 . . C
  C10 0.8222(3) 0.1720(2) 0.6190(2) 0.0276(9) Uani d . 1 . . C
  H10 0.8137 0.2078 0.6615 0.033 Uiso calc R 1 . . H
  C11 0.9184(4) 0.1411(3) 0.6024(3) 0.0371(11) Uani d . 1 . . C
  H11 0.9760 0.1556 0.6341 0.044 Uiso calc R 1 . . H
  C12 0.9313(4) 0.0881(3) 0.5386(3) 0.0408(12) Uani d . 1 . . C
  H12 0.9980 0.0694 0.5268 0.049 Uiso calc R 1 . . H
  C13 0.8478(4) 0.0630(3) 0.4930(3) 0.0370(11) Uani d . 1 . . C
  H13 0.8563 0.0261 0.4512 0.044 Uiso calc R 1 . . H
  C14 0.7503(4) 0.0938(2) 0.5103(2) 0.0315(10) Uani d . 1 . . C
  C15 0.4091(3) 0.3668(2) 0.5167(2) 0.0263(9) Uani d . 1 . . C
  C16 0.2380(4) 0.3521(2) 0.5418(2) 0.0276(10) Uani d . 1 . . C
  C17 0.1496(4) 0.3292(3) 0.5786(2) 0.0299(10) Uani d . 1 . . C
  H17 0.1536 0.2956 0.6233 0.036 Uiso calc R 1 . . H
  C18 0.0543(4) 0.3569(3) 0.5483(3) 0.0363(11) Uani d . 1 . . C
  H18 -0.0067 0.3411 0.5722 0.044 Uiso calc R 1 . . H
  C19 0.0486(4) 0.4080(3) 0.4825(3) 0.0385(12) Uani d . 1 . . C
  H19 -0.0164 0.4253 0.4623 0.046 Uiso calc R 1 . . H
  C20 0.1364(4) 0.4333(3) 0.4469(3) 0.0358(11) Uani d . 1 . . C
  H20 0.1322 0.4684 0.4033 0.043 Uiso calc R 1 . . H
  C21 0.2314(4) 0.4058(2) 0.4769(2) 0.0300(10) Uani d . 1 . . C
  C22 0.4167(3) 0.3693(2) 0.7587(2) 0.0233(9) Uani d . 1 . . C
  C23 0.2680(3) 0.2982(2) 0.7802(2) 0.0231(9) Uani d . 1 . . C
  C24 0.1899(3) 0.2366(2) 0.7754(2) 0.0301(10) Uani d . 1 . . C
  H24 0.1880 0.1956 0.7359 0.036 Uiso calc R 1 . . H
  C25 0.1154(4) 0.2367(3) 0.8297(3) 0.0349(11) Uani d . 1 . . C
  H25 0.0614 0.1963 0.8257 0.042 Uiso calc R 1 . . H
  C26 0.1175(4) 0.2947(3) 0.8899(2) 0.0365(11) Uani d . 1 . . C
  H26 0.0668 0.2918 0.9268 0.044 Uiso calc R 1 . . H
  C27 0.1936(4) 0.3561(3) 0.8958(2) 0.0362(11) Uani d . 1 . . C
  H27 0.1955 0.3960 0.9361 0.043 Uiso calc R 1 . . H
  C28 0.2680(4) 0.3577(2) 0.8400(2) 0.0290(10) Uani d . 1 . . C
  C29 0.9784(7) -0.0434(4) 0.7540(4) 0.108(3) Uani d . 1 . . C
  H29A 0.9957 -0.0895 0.7905 0.130 Uiso calc R 1 . . H
  H29B 0.9433 -0.0700 0.7095 0.130 Uiso calc R 1 . . H
  Cl3 1.09014(14) 0.00144(9) 0.72557(9) 0.0676(4) Uani d . 1 . . Cl
  Cl4 0.89223(15) 0.02667(11) 0.79603(9) 0.0812(5) Uani d . 1 . . Cl
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 0.02086(10) 0.01914(8) 0.02014(8) -0.00205(7) -0.00233(6) -0.00001(6)
  Re2 0.02018(9) 0.01788(7) 0.01915(8) -0.00070(7) -0.00144(6) 0.00002(6)
  Cl1 0.0280(6) 0.0331(5) 0.0342(6) -0.0082(5) -0.0022(5) -0.0049(4)
  Cl2 0.0261(6) 0.0293(5) 0.0289(5) -0.0048(4) -0.0024(4) 0.0049(4)
  S1 0.0285(6) 0.0205(5) 0.0279(5) -0.0049(4) -0.0047(5) 0.0034(4)
  S2 0.0354(7) 0.0283(5) 0.0245(5) -0.0053(5) -0.0055(5) 0.0070(4)
  S3 0.0300(7) 0.0303(5) 0.0264(5) -0.0040(5) -0.0011(5) -0.0074(4)
  S4 0.0402(8) 0.0305(5) 0.0331(6) 0.0001(5) 0.0050(5) -0.0130(4)
  S5 0.0262(6) 0.0304(5) 0.0266(5) -0.0038(5) -0.0031(5) 0.0087(4)
  S6 0.0341(7) 0.0362(6) 0.0393(6) -0.0017(5) -0.0091(5) 0.0166(5)
  S7 0.0244(6) 0.0197(4) 0.0306(5) -0.0026(4) 0.0013(5) -0.0043(4)
  S8 0.0366(7) 0.0319(5) 0.0288(6) -0.0057(5) 0.0065(5) -0.0091(4)
  N1 0.028(2) 0.0186(15) 0.0173(16) -0.0007(14) -0.0024(14) -0.0011(12)
  N2 0.027(2) 0.0212(16) 0.0207(17) 0.0018(15) 0.0004(15) 0.0010(13)
  N3 0.023(2) 0.0233(16) 0.0255(18) -0.0031(15) -0.0052(15) -0.0016(13)
  N4 0.0210(19) 0.0209(15) 0.0257(18) 0.0022(14) -0.0023(15) 0.0025(13)
  C1 0.028(2) 0.0202(18) 0.0175(19) 0.0016(17) -0.0027(17) -0.0005(14)
  C2 0.021(2) 0.0275(19) 0.0197(19) 0.0017(17) 0.0010(17) -0.0037(15)
  C3 0.026(3) 0.030(2) 0.028(2) -0.0002(19) 0.0001(19) 0.0021(17)
  C4 0.025(3) 0.035(2) 0.033(2) -0.005(2) -0.001(2) -0.0026(18)
  C5 0.028(3) 0.044(2) 0.027(2) 0.002(2) -0.0113(19) -0.0024(19)
  C6 0.029(3) 0.035(2) 0.023(2) 0.005(2) -0.0035(19) 0.0023(17)
  C7 0.026(2) 0.0252(19) 0.026(2) -0.0009(18) 0.0007(18) -0.0013(16)
  C8 0.034(3) 0.0230(19) 0.020(2) -0.0014(18) 0.0047(18) -0.0018(15)
  C9 0.037(3) 0.0205(19) 0.023(2) 0.0046(19) 0.0066(19) 0.0027(15)
  C10 0.030(3) 0.028(2) 0.025(2) 0.0068(19) -0.0005(19) 0.0025(16)
  C11 0.030(3) 0.036(2) 0.045(3) 0.007(2) -0.002(2) 0.002(2)
  C12 0.036(3) 0.033(2) 0.053(3) 0.014(2) 0.009(2) -0.001(2)
  C13 0.044(3) 0.025(2) 0.042(3) 0.012(2) 0.006(2) -0.0049(18)
  C14 0.041(3) 0.0179(19) 0.036(2) 0.0042(19) 0.004(2) -0.0011(16)
  C15 0.028(3) 0.0234(19) 0.026(2) -0.0006(18) -0.0074(19) 0.0036(16)
  C16 0.028(3) 0.0202(19) 0.034(2) 0.0033(18) -0.008(2) -0.0022(16)
  C17 0.029(3) 0.033(2) 0.027(2) 0.005(2) -0.002(2) -0.0057(17)
  C18 0.029(3) 0.038(2) 0.042(3) 0.002(2) 0.000(2) -0.011(2)
  C19 0.033(3) 0.028(2) 0.053(3) 0.009(2) -0.021(2) -0.008(2)
  C20 0.035(3) 0.030(2) 0.041(3) 0.002(2) -0.013(2) 0.0022(19)
  C21 0.036(3) 0.0211(19) 0.032(2) -0.0004(19) -0.007(2) -0.0004(16)
  C22 0.026(2) 0.0219(18) 0.022(2) 0.0011(18) -0.0022(18) 0.0015(15)
  C23 0.024(2) 0.0231(19) 0.022(2) 0.0027(17) -0.0012(17) 0.0027(15)
  C24 0.029(3) 0.031(2) 0.031(2) -0.003(2) 0.0014(19) 0.0039(17)
  C25 0.030(3) 0.037(2) 0.038(3) -0.003(2) 0.003(2) 0.0069(19)
  C26 0.031(3) 0.049(3) 0.030(2) 0.002(2) 0.011(2) 0.002(2)
  C27 0.037(3) 0.043(3) 0.029(2) 0.004(2) 0.011(2) -0.0046(19)
  C28 0.032(3) 0.031(2) 0.024(2) -0.001(2) -0.0007(19) -0.0009(17)
  C29 0.168(9) 0.057(4) 0.105(6) -0.051(5) 0.069(6) -0.042(4)
  Cl3 0.0685(12) 0.0638(9) 0.0700(10) 0.0075(8) -0.0028(8) -0.0114(7)
  Cl4 0.0864(14) 0.0901(11) 0.0683(11) 0.0118(10) 0.0203(10) 0.0025(9)
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 N3 . 2.100(3) y
  Re1 N4 . 2.159(3) y
  Re1 Re2 . 2.2716(3) y
  Re1 S1 . 2.3879(9) y
  Re1 S3 . 2.4126(10) y
  Re1 Cl1 . 2.5488(11) y
  Re2 N2 . 2.103(3) y
  Re2 N1 . 2.139(3) y
  Re2 S7 . 2.3786(9) y
  Re2 S5 . 2.4006(10) y
  Re2 Cl2 . 2.5529(10) y
  S1 C1 . 1.694(4) ?
  S2 C1 . 1.729(4) ?
  S2 C7 . 1.730(4) ?
  S3 C8 . 1.692(5) ?
  S4 C8 . 1.732(4) ?
  S4 C14 . 1.744(5) ?
  S5 C15 . 1.689(4) ?
  S6 C15 . 1.731(4) ?
  S6 C21 . 1.733(5) ?
  S7 C22 . 1.692(4) ?
  S8 C22 . 1.733(4) ?
  S8 C28 . 1.733(4) ?
  N1 C1 . 1.354(5) ?
  N1 C2 . 1.411(5) ?
  N2 C8 . 1.345(5) ?
  N2 C9 . 1.401(5) ?
  N3 C15 . 1.346(5) ?
  N3 C16 . 1.415(5) ?
  N4 C22 . 1.348(5) ?
  N4 C23 . 1.403(5) ?
  C2 C3 . 1.394(5) ?
  C2 C7 . 1.398(5) ?
  C3 C4 . 1.375(6) ?
  C3 H3 . 0.9400 ?
  C4 C5 . 1.388(6) ?
  C4 H4 . 0.9400 ?
  C5 C6 . 1.378(6) ?
  C5 H5 . 0.9400 ?
  C6 C7 . 1.393(6) ?
  C6 H6 . 0.9400 ?
  C9 C14 . 1.395(5) ?
  C9 C10 . 1.397(6) ?
  C10 C11 . 1.376(6) ?
  C10 H10 . 0.9400 ?
  C11 C12 . 1.405(6) ?
  C11 H11 . 0.9400 ?
  C12 C13 . 1.377(7) ?
  C12 H12 . 0.9400 ?
  C13 C14 . 1.392(6) ?
  C13 H13 . 0.9400 ?
  C16 C17 . 1.380(6) ?
  C16 C21 . 1.412(5) ?
  C17 C18 . 1.392(6) ?
  C17 H17 . 0.9400 ?
  C18 C19 . 1.401(6) ?
  C18 H18 . 0.9400 ?
  C19 C20 . 1.373(6) ?
  C19 H19 . 0.9400 ?
  C20 C21 . 1.387(6) ?
  C20 H20 . 0.9400 ?
  C23 C24 . 1.392(6) ?
  C23 C28 . 1.398(5) ?
  C24 C25 . 1.379(6) ?
  C24 H24 . 0.9400 ?
  C25 C26 . 1.387(6) ?
  C25 H25 . 0.9400 ?
  C26 C27 . 1.372(6) ?
  C26 H26 . 0.9400 ?
  C27 C28 . 1.397(6) ?
  C27 H27 . 0.9400 ?
  C29 Cl3 . 1.696(7) ?
  C29 Cl4 . 1.742(7) ?
  C29 H29A . 0.9800 ?
  C29 H29B . 0.9800 ?
_cod_database_code 2012726