#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010456.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_2010456
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  203
_journal_page_last  205
_publ_section_title
;
[3,10-Diethyl-5,8-diazadodecane-3,10-dithiolato-(3-)-
N,N',S,S')oxorhenium(IV)
Chloroform Solvate
;
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Hambley, Trevor W.'
  'Knott, Robert K.'
  'Jackson, Timothy W.'
  'Kojima, Masaharu'
  'Lambrecht, Richard M.'
_chemical_formula_moiety  'C14 H29 N2 O Re S2 , C H Cl3'
_chemical_formula_sum  'C15 H30 Cl3 N2 O Re S2'
_chemical_formula_weight  611.10
_symmetry_cell_setting  monoclinic
_cell_length_a  7.058(7)
_cell_length_b  18.962(7)
_cell_length_c  17.05(2)
_cell_angle_alpha  90
_cell_angle_beta  90.92(9)
_cell_angle_gamma  90
_cell_volume  2281(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  273.2
_exptl_crystal_density_diffrn  1.779
_diffrn_ambient_temperature  273.2
_refine_ls_R_factor_obs  0.0500
_refine_ls_wR_factor_obs  0.0540
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
  Re(1) 0.02523(6) 0.54556(3) 0.35493(3) 0.0288 Uij
  Cl(1) 0.9208(6) 0.1569(3) 0.3060(3) 0.0840 Uij
  Cl(2) 0.6621(7) 0.1754(3) 0.4324(3) 0.0896 Uij
  Cl(3) 0.6935(7) 0.2822(3) 0.3151(3) 0.0921 Uij
  S(1) 0.0110(5) 0.6643(2) 0.3646(2) 0.0414 Uij
  S(2) 0.1736(4) 0.5603(2) 0.2384(2) 0.0383 Uij
  O(1) 0.1750(10)
  0.5000(5) 0.4190(5) 0.0420 Uij
  N(1) -0.2280(10)
  0.5500(5) 0.4250(5) 0.0315 Uij
  N(2) -0.1440(10)
  0.4885(5) 0.2921(6) 0.0338 Uij
  C(1) -0.179(2) 0.6775(7) 0.4383(8) 0.0381 Uij
  C(2) -0.089(2) 0.6741(7) 0.5208(8) 0.0474 Uij
  C(3) -0.224(2) 0.6858(9) 0.5869(9) 0.0701 Uij
  C(4) -0.278(2) 0.7480(8) 0.4210(8) 0.0535 Uij
  C(5) -0.158(3) 0.8137(8) 0.4340(10)
  0.0757 Uij
  C(6) -0.322(2) 0.6180(7) 0.4232(8) 0.0394 Uij
  C(7) -0.354(2) 0.4886(7) 0.4024(8) 0.0395 Uij
  C(8) 0.088(2) 0.4802(7) 0.1871(7) 0.0357 Uij
  C(9) 0.208(2) 0.4174(7) 0.2165(8) 0.0418 Uij
  C(10) 0.152(2) 0.3467(9) 0.1831(9) 0.0690 Uij
  C(11) 0.106(2) 0.4911(8) 0.0981(8) 0.0599 Uij
  C(12) 0.310(2) 0.4983(10) 0.0682(9) 0.0755 Uij
  C(13) -0.119(2) 0.4734(8) 0.2090(8) 0.0435 Uij
  C(14) -0.340(2) 0.4760(7) 0.3162(8) 0.0429 Uij
  C(15) 0.702(2) 0.1930(8) 0.3321(9) 0.0583 Uij
  H(1) -0.0322 0.6286 0.5273 0.0517 Uij
  H(2) 0.0119 0.7087 0.5247 0.0517 Uij
  H(3) -0.1582 0.6834 0.6357 0.0765 Uij
  H(4) -0.2773 0.7324 0.5813 0.0765 Uij
  H(5) -0.3208 0.6523 0.5842 0.0765 Uij
  H(6) -0.3182 0.7487 0.3670 0.0572 Uij
  H(7) -0.3870 0.7531 0.4528 0.0572 Uij
  H(8) -0.1167 0.8169 0.4877 0.0803 Uij
  H(9) -0.0469 0.8122 0.4020 0.0803 Uij
  H(10) -0.2262 0.8559 0.4211 0.0803 Uij
  H(11) -0.3784 0.6257 0.3716 0.0425 Uij
  H(12) -0.4213 0.6209 0.4604 0.0425 Uij
  H(13) -0.3124 0.4465 0.4301 0.0424 Uij
  H(14) -0.4818 0.4974 0.4167 0.0424 Uij
  H(15) 0.3396 0.4254 0.2062 0.0486 Uij
  H(16) 0.1966 0.4144 0.2732 0.0486 Uij
  H(17) 0.0245 0.3356 0.1943 0.0743 Uij
  H(18) 0.1680 0.3465 0.1274 0.0743 Uij
  H(19) 0.2314 0.3092 0.2045 0.0743 Uij
  H(20) 0.0534 0.4530 0.0699 0.0674 Uij
  H(21) 0.0471 0.5339 0.0830 0.0674 Uij
  H(22) 0.3830 0.4556 0.0787 0.0799 Uij
  H(23) 0.3134 0.5051 0.0117 0.0799 Uij
  H(24) 0.3768 0.5365 0.0920 0.0799 Uij
  H(25) -0.1645 0.4255 0.1962 0.0536 Uij
  H(26) -0.1949 0.5046 0.1763 0.0536 Uij
  H(27) -0.4265 0.5072 0.2894 0.0513 Uij
  H(28) -0.3795 0.4284 0.3042 0.0513 Uij
  H(29) 0.6015 0.1696 0.3016 0.0678 Uij
  H(30) -0.1907 0.5435 0.4766 0.0355 Uij
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
  Re(1) 0.0186(3) 0.0420(3) 0.0257(3) 0.0000(3) -0.0018(2) 0.0004(3)
  Cl(1) 0.071(3) 0.102(4) 0.080(4) 0.023(3) 0.005(3) -0.017(3)
  Cl(2) 0.099(4) 0.107(4) 0.063(3) -0.003(3) 0.013(3) 0.001(3)
  Cl(3) 0.111(4) 0.071(3) 0.095(4) 0.020(3) 0.014(3) 0.004(3)
  S(1) 0.032(2) 0.052(2) 0.040(2) -0.003(2) 0.011(2) 0.001(2)
  S(2) 0.033(2) 0.051(2) 0.031(2) -0.001(2) 0.004(2) 0.000(2)
  O(1) 0.031(5) 0.064(6) 0.031(6) 0.021(4) 0.006(4) 0.014(5)
  N(1) 0.030(5) 0.046(6) 0.019(6) 0.005(5) -0.001(4) 0.003(5)
  N(2) 0.023(5) 0.051(7) 0.028(6) -0.008(5) 0.004(5) -0.007(5)
  C(1) 0.040(8) 0.042(8) 0.032(8) 0.008(6) 0.004(7) 0.000(7)
  C(2) 0.063(10) 0.040(8) 0.039(9) 0.001(7) -0.014(8) 0.001(7)
  C(3) 0.080(10)
  0.100(10)
  0.032(10) 0.010(10)
  0.011(9) -0.003(10)
  C(4) 0.070(10)
  0.056(10) 0.036(9) 0.018(8) -0.001(8) 0.001(8)
  C(5) 0.110(10)
  0.050(10)
  0.070(10)
  0.019(10) -0.010(10)
  0.002(10)
  C(6) 0.030(7) 0.052(9) 0.036(8) 0.009(6) 0.002(6) 0.003(7)
  C(7) 0.025(7) 0.053(9) 0.041(9) -0.005(6) 0.008(6) 0.000(7)
  C(8) 0.036(7) 0.051(9) 0.020(7) -0.001(6) 0.007(6) -0.005(7)
  C(9) 0.045(8) 0.049(9) 0.031(8) -0.001(7) 0.003(7) -0.001(7)
  C(10) 0.090(10)
  0.060(10)
  0.050(10)
  0.006(10) 0.004(10) -0.009(9)
  C(11) 0.100(10)
  0.060(10)
  0.023(8) 0.001(10) -0.004(9) -0.008(8)
  C(12) 0.060(10)
  0.13(2) 0.040(10)
  -0.010(10)
  0.028(9) 0.000(10)
  C(13) 0.026(7) 0.070(10)
  0.032(8) -0.008(7) -0.001(6) -0.014(8)
  C(14) 0.020(6) 0.062(10) 0.047(9) -0.002(6) -0.001(6) -0.001(8)
  C(15) 0.042(9) 0.080(10)
  0.060(10)
  -0.004(8) 0.003(8) -0.014(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
  Re(1) S(1) 2.260(4)
  Re(1) S(2) 2.278(4)
  Re(1) O(1) 1.737(8)
  Re(1) N(1) 2.170(10)
  Re(1) N(2) 1.930(10)
  Cl(1) C(15) 1.760(10)
  Cl(2) C(15) 1.77(2)
  Cl(3) C(15) 1.72(2)
  S(1) C(1) 1.870(10)
  S(2) C(8) 1.850(10)
  N(1) C(6) 1.450(10)
  N(1) C(7) 1.51(2)
  N(2) C(13) 1.46(2)
  N(2) C(14) 1.460(10)
  C(1) C(2) 1.54(2)
  C(1) C(4) 1.53(2)
  C(1) C(6) 1.53(2)
  C(2) C(3) 1.51(2)
  C(4) C(5) 1.52(2)
  C(7) C(14) 1.49(2)
  C(8) C(9) 1.54(2)
  C(8) C(11) 1.54(2)
  C(8) C(13) 1.52(2)
  C(9) C(10) 1.51(2)
  C(11) C(12) 1.54(2)
_cod_database_code 2010456