#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008306.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_2008306
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  297
_journal_page_last  298
_publ_section_title
;
A mixed tribridging dimolybdenum(I) compound:
bis(\m-benzenethiolato-S:S)hexacarbonyl-\m-iodo-dimolybdenum(I)(Mo---Mo)
;
loop_
_publ_author_name
  'Pan, Guohua'
  'Zhuang, Botao'
  'Chen, Jiutong'
_chemical_formula_moiety  'C34 H46 I Mo2 N O6 S2'
_chemical_formula_sum  'C34 H46 I Mo2 N O6 S2'
_chemical_formula_weight  947.62
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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  9.8951(4)
_cell_length_b  16.2430(7)
_cell_length_c  25.0787(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.4440(10)
_cell_angle_gamma  90.00
_cell_volume  4030.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.562
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.051
_refine_ls_wR_factor_obs  0.078
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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  I 0.29778(4) 0.38945(2) 0.17174(2) 0.05823(14) Uani d . 1 . I
  Mo1 0.34854(5) 0.30345(3) 0.07043(2) 0.04543(15) Uani d . 1 . Mo
  Mo2 0.22824(5) 0.21362(3) 0.15707(2) 0.04485(15) Uani d . 1 . Mo
  S1 0.10390(14) 0.28406(9) 0.08405(6) 0.0484(4) Uani d . 1 . S
  S2 0.47350(14) 0.22083(9) 0.13727(6) 0.0492(4) Uani d . 1 . S
  C1 0.5304(6) 0.3550(4) 0.0599(2) 0.056(2) Uani d . 1 . C
  C2 0.2908(6) 0.3896(4) 0.0170(3) 0.065(2) Uani d . 1 . C
  C3 0.3791(6) 0.2336(4) 0.0100(3) 0.057(2) Uani d . 1 . C
  C4 0.2934(6) 0.1704(4) 0.2274(3) 0.060(2) Uani d . 1 . C
  C5 0.0455(6) 0.2126(4) 0.1899(2) 0.055(2) Uani d . 1 . C
  C6 0.1865(6) 0.1018(4) 0.1343(2) 0.055(2) Uani d . 1 . C
  C11 0.0106(5) 0.2183(3) 0.0403(2) 0.0468(14) Uani d . 1 . C
  C12 0.0633(6) 0.1515(4) 0.0136(3) 0.066(2) Uani d . 1 . C
  H12A 0.1538(6) 0.1377(4) 0.0183(3) 0.079 Uiso calc R 1 . H
  C13 -0.0170(7) 0.1049(4) -0.0203(3) 0.071(2) Uani d . 1 . C
  H13A 0.0198(7) 0.0608(4) -0.0388(3) 0.085 Uiso calc R 1 . H
  C14 -0.1507(8) 0.1241(5) -0.0263(3) 0.077(2) Uani d . 1 . C
  H14A -0.2053(8) 0.0928(5) -0.0488(3) 0.093 Uiso calc R 1 . H
  C15 -0.2038(6) 0.1887(5) 0.0005(3) 0.078(2) Uani d . 1 . C
  H15A -0.2951(6) 0.2009(5) -0.0034(3) 0.094 Uiso calc R 1 . H
  C16 -0.1238(6) 0.2368(4) 0.0336(2) 0.060(2) Uani d . 1 . C
  H16A -0.1611(6) 0.2816(4) 0.0512(2) 0.072 Uiso calc R 1 . H
  C21 0.5530(5) 0.1292(3) 0.1135(2) 0.0477(14) Uani d . 1 . C
  C22 0.6861(6) 0.1184(4) 0.1290(2) 0.059(2) Uani d . 1 . C
  H22A 0.7295(6) 0.1581(4) 0.1497(2) 0.070 Uiso calc R 1 . H
  C23 0.7540(7) 0.0479(5) 0.1136(3) 0.076(2) Uani d . 1 . C
  H23A 0.8435(7) 0.0403(5) 0.1241(3) 0.091 Uiso calc R 1 . H
  C24 0.6912(8) -0.0110(4) 0.0829(3) 0.073(2) Uani d . 1 . C
  H24A 0.7372(8) -0.0586(4) 0.0734(3) 0.088 Uiso calc R 1 . H
  C25 0.5598(7) 0.0008(4) 0.0664(2) 0.067(2) Uani d . 1 . C
  H25A 0.5170(7) -0.0385(4) 0.0452(2) 0.081 Uiso calc R 1 . H
  C26 0.4921(6) 0.0711(4) 0.0814(2) 0.057(2) Uani d . 1 . C
  H26A 0.4038(6) 0.0794(4) 0.0696(2) 0.069 Uiso calc R 1 . H
  O1 0.6322(5) 0.3859(3) 0.0542(2) 0.090(2) Uani d . 1 . O
  O2 0.2661(5) 0.4360(3) -0.0150(2) 0.108(2) Uani d . 1 . O
  O3 0.4028(5) 0.1935(3) -0.0271(2) 0.0851(15) Uani d . 1 . O
  O4 0.3270(5) 0.1435(3) 0.2675(2) 0.097(2) Uani d . 1 . O
  O5 -0.0591(5) 0.2089(3) 0.2081(2) 0.086(2) Uani d . 1 . O
  O6 0.1540(5) 0.0363(3) 0.1221(2) 0.0805(14) Uani d . 1 . O
  N 0.6960(5) -0.0251(3) 0.2947(2) 0.0574(13) Uani d . 1 . N
  C31 0.7791(6) -0.1021(4) 0.2847(3) 0.064(2) Uani d . 1 . C
  H31A 0.8448(6) -0.1075(4) 0.3134(3) 0.077 Uiso calc R 1 . H
  H31B 0.7194(6) -0.1493(4) 0.2864(3) 0.077 Uiso calc R 1 . H
  C32 0.8526(6) -0.1050(4) 0.2329(3) 0.077(2) Uani d . 1 . C
  H32A 0.9328(6) -0.0709(4) 0.2353(3) 0.093 Uiso calc R 1 . H
  H32B 0.7951(6) -0.0828(4) 0.2049(3) 0.093 Uiso calc R 1 . H
  C33 0.8932(9) -0.1925(5) 0.2185(3) 0.107(3) Uani d . 1 . C
  H33A 0.9600(9) -0.2116(5) 0.2442(3) 0.128 Uiso calc R 1 . H
  H33B 0.8146(9) -0.2278(5) 0.2214(3) 0.128 Uiso calc R 1 . H
  C34 0.9492(10) -0.2009(6) 0.1646(4) 0.150(4) Uani d . 1 . C
  H34A 0.9728(10) -0.2573(6) 0.1582(4) 0.225 Uiso calc R 1 . H
  H34B 1.0285(10) -0.1671(6) 0.1615(4) 0.225 Uiso calc R 1 . H
  H34C 0.8830(10) -0.1836(6) 0.1387(4) 0.225 Uiso calc R 1 . H
  C41 0.7860(6) 0.0507(4) 0.2965(3) 0.071(2) Uani d . 1 . C
  H41A 0.7291(6) 0.0991(4) 0.2993(3) 0.085 Uiso calc R 1 . H
  H41B 0.8342(6) 0.0545(4) 0.2630(3) 0.085 Uiso calc R 1 . H
  C42 0.8892(6) 0.0522(4) 0.3421(3) 0.073(2) Uani d . 1 . C
  H42A 0.8428(6) 0.0436(4) 0.3756(3) 0.088 Uiso calc R 1 . H
  H42B 0.9529(6) 0.0075(4) 0.3375(3) 0.088 Uiso calc R 1 . H
  C43 0.9635(9) 0.1309(5) 0.3445(4) 0.119(3) Uani d . 1 . C
  H43A 0.8992(9) 0.1754(5) 0.3490(4) 0.143 Uiso calc R 1 . H
  H43B 1.0087(9) 0.1395(5) 0.3107(4) 0.143 Uiso calc R 1 . H
  C44 1.0663(8) 0.1350(5) 0.3886(4) 0.126(3) Uani d . 1 . C
  H44A 1.1110(8) 0.1874(5) 0.3877(4) 0.189 Uiso calc R 1 . H
  H44B 1.1316(8) 0.0919(5) 0.3840(4) 0.189 Uiso calc R 1 . H
  H44C 1.0222(8) 0.1282(5) 0.4222(4) 0.189 Uiso calc R 1 . H
  C51 0.5932(6) -0.0121(4) 0.2492(2) 0.059(2) Uani d . 1 . C
  H51A 0.5298(6) 0.0302(4) 0.2600(2) 0.071 Uiso calc R 1 . H
  H51B 0.6409(6) 0.0083(4) 0.2183(2) 0.071 Uiso calc R 1 . H
  C52 0.5145(6) -0.0874(4) 0.2331(2) 0.064(2) Uani d . 1 . C
  H52A 0.4767(6) -0.1131(4) 0.2645(2) 0.077 Uiso calc R 1 . H
  H52B 0.5747(6) -0.1267(4) 0.2164(2) 0.077 Uiso calc R 1 . H
  C53 0.4028(7) -0.0655(4) 0.1950(3) 0.082(2) Uani d . 1 . C
  H53A 0.4380(7) -0.0296(4) 0.1675(3) 0.098 Uiso calc R 1 . H
  H53B 0.3332(7) -0.0356(4) 0.2139(3) 0.098 Uiso calc R 1 . H
  C54 0.3407(8) -0.1411(5) 0.1690(3) 0.111(3) Uani d . 1 . C
  H54A 0.2698(8) -0.1245(5) 0.1450(3) 0.166 Uiso calc R 1 . H
  H54B 0.3042(8) -0.1764(5) 0.1961(3) 0.166 Uiso calc R 1 . H
  H54C 0.4088(8) -0.1703(5) 0.1496(3) 0.166 Uiso calc R 1 . H
  C61 0.6225(6) -0.0361(4) 0.3472(2) 0.063(2) Uani d . 1 . C
  H61A 0.6873(6) -0.0543(4) 0.3739(2) 0.076 Uiso calc R 1 . H
  H61B 0.5560(6) -0.0796(4) 0.3429(2) 0.076 Uiso calc R 1 . H
  C62 0.5510(6) 0.0406(4) 0.3680(3) 0.069(2) Uani d . 1 . C
  H62A 0.6169(6) 0.0838(4) 0.3744(3) 0.083 Uiso calc R 1 . H
  H62B 0.4871(6) 0.0602(4) 0.3414(3) 0.083 Uiso calc R 1 . H
  C63 0.4774(7) 0.0219(4) 0.4191(3) 0.075(2) Uani d . 1 . C
  H63A 0.5394(7) -0.0038(4) 0.4443(3) 0.090 Uiso calc R 1 . H
  H63B 0.4047(7) -0.0166(4) 0.4118(3) 0.090 Uiso calc R 1 . H
  C64 0.4192(8) 0.1002(5) 0.4440(3) 0.099(3) Uani d . 1 . C
  H64A 0.3730(8) 0.0864(5) 0.4763(3) 0.148 Uiso calc R 1 . H
  H64B 0.3569(8) 0.1253(5) 0.4194(3) 0.148 Uiso calc R 1 . H
  H64C 0.4913(8) 0.1379(5) 0.4519(3) 0.148 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
  I 0.0547(3) 0.0531(3) 0.0669(3) 0.0012(2) -0.0041(2) -0.0145(2)
  Mo1 0.0416(3) 0.0426(3) 0.0520(3) 0.0023(2) -0.0027(2) -0.0003(2)
  Mo2 0.0421(3) 0.0456(3) 0.0468(3) 0.0030(2) -0.0041(2) -0.0029(2)
  S1 0.0422(8) 0.0478(9) 0.0551(10) 0.0043(7) -0.0057(7) -0.0025(7)
  S2 0.0419(8) 0.0520(9) 0.0537(9) 0.0034(7) -0.0075(7) -0.0039(7)
  C1 0.050(4) 0.057(4) 0.061(4) 0.003(3) 0.000(3) -0.006(3)
  C2 0.055(4) 0.076(5) 0.065(5) 0.001(4) 0.005(3) 0.021(4)
  C3 0.060(4) 0.051(4) 0.060(4) -0.001(3) 0.005(3) 0.002(3)
  C4 0.067(4) 0.058(4) 0.055(4) -0.001(3) -0.001(3) 0.004(3)
  C5 0.045(4) 0.061(4) 0.061(4) -0.004(3) -0.002(3) 0.000(3)
  C6 0.054(4) 0.052(4) 0.059(4) 0.011(3) -0.008(3) 0.003(3)
  C11 0.042(3) 0.050(4) 0.049(4) -0.003(3) -0.002(3) 0.008(3)
  C12 0.056(4) 0.073(5) 0.068(5) 0.000(4) -0.009(4) -0.009(4)
  C13 0.075(5) 0.074(5) 0.063(5) -0.006(4) -0.004(4) -0.012(4)
  C14 0.085(6) 0.088(6) 0.058(5) -0.018(5) -0.020(4) -0.002(4)
  C15 0.040(4) 0.106(6) 0.089(6) -0.011(4) -0.021(4) 0.010(5)
  C16 0.043(4) 0.068(4) 0.069(5) -0.001(3) -0.007(3) 0.010(3)
  C21 0.045(3) 0.053(4) 0.045(4) 0.004(3) 0.004(3) 0.010(3)
  C22 0.049(4) 0.067(4) 0.059(4) 0.008(3) 0.001(3) 0.008(3)
  C23 0.056(4) 0.089(6) 0.083(6) 0.026(4) 0.008(4) 0.017(5)
  C24 0.088(6) 0.070(5) 0.061(5) 0.036(4) 0.018(4) 0.007(4)
  C25 0.083(5) 0.061(5) 0.058(4) 0.017(4) 0.009(4) 0.003(3)
  C26 0.061(4) 0.058(4) 0.052(4) 0.008(3) -0.006(3) -0.004(3)
  O1 0.061(3) 0.089(4) 0.120(4) -0.021(3) 0.003(3) 0.004(3)
  O2 0.095(4) 0.117(5) 0.113(5) 0.022(3) 0.006(3) 0.061(4)
  O3 0.101(4) 0.079(3) 0.075(4) 0.004(3) 0.014(3) -0.021(3)
  O4 0.108(4) 0.112(4) 0.071(4) 0.013(3) -0.015(3) 0.026(3)
  O5 0.054(3) 0.119(4) 0.084(4) -0.013(3) 0.014(3) -0.002(3)
  O6 0.092(4) 0.047(3) 0.102(4) -0.011(3) -0.018(3) -0.011(3)
  N 0.053(3) 0.056(3) 0.063(4) 0.001(3) -0.003(3) 0.013(3)
  C31 0.062(4) 0.063(4) 0.067(5) 0.014(4) -0.002(3) 0.005(3)
  C32 0.059(4) 0.089(6) 0.084(5) 0.016(4) 0.001(4) 0.010(4)
  C33 0.119(7) 0.115(7) 0.088(7) 0.047(6) 0.014(5) 0.011(5)
  C34 0.173(10) 0.149(10) 0.128(9) 0.042(8) 0.018(8) -0.019(7)
  C41 0.067(4) 0.068(5) 0.077(5) -0.004(4) 0.005(4) 0.013(4)
  C42 0.060(4) 0.066(5) 0.093(6) 0.000(4) -0.010(4) 0.004(4)
  C43 0.113(7) 0.124(8) 0.121(8) -0.058(6) -0.035(6) 0.028(6)
  C44 0.106(7) 0.122(8) 0.150(9) -0.030(6) -0.027(6) -0.010(6)
  C51 0.057(4) 0.063(4) 0.058(4) 0.008(3) -0.007(3) 0.018(3)
  C52 0.060(4) 0.072(5) 0.060(4) 0.002(4) -0.002(3) 0.014(3)
  C53 0.090(5) 0.088(6) 0.067(5) 0.002(5) -0.016(4) 0.018(4)
  C54 0.119(7) 0.109(7) 0.103(7) -0.009(6) -0.048(6) 0.011(5)
  C61 0.058(4) 0.066(4) 0.065(5) -0.004(4) -0.001(3) 0.014(4)
  C62 0.065(4) 0.072(5) 0.072(5) 0.010(4) 0.003(4) 0.013(4)
  C63 0.074(5) 0.081(5) 0.069(5) -0.018(4) -0.003(4) -0.007(4)
  C64 0.098(6) 0.102(7) 0.096(6) 0.005(5) 0.017(5) -0.017(5)
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
  I Mo1 . 2.9460(6) yes
  I Mo2 . 2.9599(6) yes
  Mo1 C3 . 1.919(7) yes
  Mo1 C1 . 2.004(7) yes
  Mo1 C2 . 2.017(7) yes
  Mo1 S1 . 2.4675(15) yes
  Mo1 S2 . 2.4714(15) yes
  Mo1 Mo2 . 2.8824(7) yes
  Mo2 C6 . 1.947(7) yes
  Mo2 C5 . 1.992(6) yes
  Mo2 C4 . 2.000(7) yes
  Mo2 S1 . 2.4783(15) yes
  Mo2 S2 . 2.4836(15) yes
  S1 C11 . 1.783(6) ?
  S2 C21 . 1.788(6) ?
  C1 O1 . 1.136(6) ?
  C2 O2 . 1.127(7) ?
  C3 O3 . 1.161(7) ?
  C4 O4 . 1.144(7) ?
  C5 O5 . 1.136(6) ?
  C6 O6 . 1.153(6) ?
  C11 C16 . 1.372(7) ?
  C11 C12 . 1.380(8) ?
  C12 C13 . 1.383(8) ?
  C13 C14 . 1.366(9) ?
  C14 C15 . 1.354(9) ?
  C15 C16 . 1.384(8) ?
  C21 C26 . 1.376(7) ?
  C21 C22 . 1.382(7) ?
  C22 C23 . 1.385(8) ?
  C23 C24 . 1.373(9) ?
  C24 C25 . 1.375(8) ?
  C25 C26 . 1.378(8) ?
  N C31 . 1.519(7) ?
  N C61 . 1.521(7) ?
  N C41 . 1.520(7) ?
  N C51 . 1.536(7) ?
  C31 C32 . 1.495(8) ?
  C32 C33 . 1.521(9) ?
  C33 C34 . 1.472(10) ?
  C41 C42 . 1.528(8) ?
  C42 C43 . 1.476(9) ?
  C43 C44 . 1.498(10) ?
  C51 C52 . 1.503(8) ?
  C52 C53 . 1.499(8) ?
  C53 C54 . 1.518(9) ?
  C61 C62 . 1.527(8) ?
  C62 C63 . 1.510(8) ?
  C63 C64 . 1.530(9) ?