#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/06/2010650.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_2010650
loop_
_publ_author_name
'Fl\"orke, Ulrich'
'Egold, Hans'
'Schwarze, Detlev'
_publ_section_title
;
 Sulfido bridged rhenium carbonyl complexes with planar and folded
 Re~2~S~2~ core
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              184
_journal_page_last               186
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Re2(C12 H23 P)2(C10 H7 S)2(CO)6]'
_chemical_formula_moiety         'C50 H60 O6 P2 Re2 S2'
_chemical_formula_sum            'C50 H60 O6 P2 Re2 S2'
_chemical_formula_weight         1255.44
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.561(3)
_cell_length_b                   9.378(3)
_cell_length_c                   23.722(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5043.3(18)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.653
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2010650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 .018345(16) .43684(5) .178340(17) .05035(16) Uani d . 1 . . Re
S1 .06590(9) .4999(3) .29032(10) .0484(6) Uani d . 1 . . S
P1 .03091(10) .6969(3) .16728(11) .0511(7) Uani d . 1 . . P
H1 .025(4) .773(10) .217(4) .080 Uiso d . 1 . . H
O1 .1296(3) .3655(10) .1552(4) .097(3) Uani d . 1 . . O
C1 .0873(5) .3964(12) .1640(5) .067(3) Uani d . 1 . . C
O2 .0028(4) .1162(10) .1881(4) .101(3) Uani d . 1 . . O
C2 .0084(5) .2456(13) .1855(5) .075(4) Uani d . 1 . . C
C3 -.0287(4) .4116(13) .0952(5) .075(4) Uani d . 1 . . C
O3 -.0577(4) .3863(10) .0442(3) .101(3) Uani d . 1 . . O
C11 -.0210(3) .7929(12) .1011(4) .058(3) Uani d D 1 . . C
H11 -.0119 .8943 .1094 .069 Uiso calc R 1 . . H
C12 -.0842(4) .7750(13) .0947(4) .079(4) Uani d D 1 . . C
H12A -.0878 .8072 .1320 .095 Uiso calc R 1 . . H
H12B -.0943 .6745 .0897 .095 Uiso calc R 1 . . H
C13 -.1278(4) .8573(15) .0409(5) .098(4) Uani d D 1 . . C
H13A -.1678 .8349 .0368 .118 Uiso calc R 1 . . H
H13B -.1217 .9588 .0485 .118 Uiso calc R 1 . . H
C14 -.1204(4) .8198(16) -.0176(5) .108(5) Uani d D 1 . . C
H14A -.1302 .7201 -.0273 .129 Uiso calc R 1 . . H
H14B -.1472 .8768 -.0509 .129 Uiso calc R 1 . . H
C15 -.0579(4) .8465(13) -.0116(4) .087(4) Uani d D 1 . . C
H15A -.0491 .9474 -.0048 .104 Uiso calc R 1 . . H
H15B -.0539 .8200 -.0493 .104 Uiso calc R 1 . . H
C16 -.0143(4) .7617(12) .0409(4) .071(3) Uani d D 1 . . C
H16A .0255 .7851 .0450 .085 Uiso calc R 1 . . H
H16B -.0205 .6607 .0319 .085 Uiso calc R 1 . . H
C21 .1053(3) .7552(9) .1727(4) .049(2) Uani d D 1 . . C
H21 .1118 .7089 .1387 .059 Uiso calc R 1 . . H
C22 .1111(4) .9132(9) .1647(4) .059(3) Uani d D 1 . . C
H22A .1052 .9637 .1976 .071 Uiso calc R 1 . . H
H22B .0805 .9434 .1265 .071 Uiso calc R 1 . . H
C23 .1710(4) .9533(11) .1644(5) .071(3) Uani d D 1 . . C
H23A .1738 1.0563 .1627 .085 Uiso calc R 1 . . H
H23B .1747 .9140 .1282 .085 Uiso calc R 1 . . H
C24 .2215(4) .8974(10) .2215(5) .069(3) Uani d D 1 . . C
H24A .2587 .9129 .2171 .083 Uiso calc R 1 . . H
H24B .2224 .9504 .2569 .083 Uiso calc R 1 . . H
C25 .2146(3) .7398(10) .2315(5) .064(3) Uani d D 1 . . C
H25A .2211 .6858 .1998 .077 Uiso calc R 1 . . H
H25B .2445 .7116 .2704 .077 Uiso calc R 1 . . H
C26 .1544(3) .7025(11) .2309(4) .061(3) Uani d D 1 . . C
H26A .1499 .7454 .2661 .074 Uiso calc R 1 . . H
H26B .1514 .6000 .2340 .074 Uiso calc R 1 . . H
C31 .1300(4) .4001(12) .3338(4) .056(3) Uani d D 1 . . C
C32 .1368(5) .2595(13) .3277(5) .071(3) Uani d D 1 . . C
H32 .1070 .2072 .2986 .085 Uiso calc R 1 . . H
C33 .1920(5) .1884(15) .3673(5) .071(3) Uani d D 1 . . C
C34 .1971(7) .0470(18) .3613(7) .110(5) Uani d D 1 . . C
H34 .1667 -.0067 .3336 .132 Uiso calc R 1 . . H
C35 .2516(7) -.0159(19) .3996(7) .129(7) Uani d D 1 . . C
H35 .2574 -.1130 .3963 .154 Uiso calc R 1 . . H
C36 .2969(7) .066(2) .4424(7) .131(7) Uani d D 1 . . C
H36 .3321 .0224 .4665 .157 Uiso calc R 1 . . H
C37 .2903(7) .204(2) .4490(7) .127(7) Uani d D 1 . . C
H37 .3201 .2568 .4779 .152 Uiso calc R 1 . . H
C38 .2345(6) .2720(16) .4096(5) .074(3) Uani d D 1 . . C
C39 .2281(6) .4125(16) .4163(5) .093(4) Uani d D 1 . . C
H39 .2575 .4648 .4458 .111 Uiso calc R 1 . . H
C40 .1762(4) .4775(14) .3778(4) .072(4) Uani d D 1 . . C
H40 .1718 .5752 .3811 .086 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 .0413(2) .0581(3) .0530(2) -.0043(2) .01959(16) -.0070(3)
S1 .0366(11) .0596(15) .0483(13) .0025(11) .0154(10) .0016(12)
P1 .0421(13) .0569(17) .0463(14) .0057(13) .0080(11) -.0010(13)
O1 .063(5) .120(7) .124(7) -.008(5) .055(5) -.030(6)
C1 .057(6) .072(9) .065(7) -.018(6) .014(5) -.014(6)
O2 .107(7) .069(6) .148(8) -.001(5) .071(6) -.010(6)
C2 .073(8) .069(8) .096(9) .025(7) .046(7) -.028(7)
C3 .061(6) .102(10) .072(7) -.014(7) .035(6) -.025(8)
O3 .090(6) .135(9) .066(5) -.017(6) .017(5) -.035(5)
C11 .047(5) .073(8) .054(6) -.003(6) .020(5) -.003(6)
C12 .061(7) .100(10) .075(7) .020(7) .025(6) .025(7)
C13 .063(7) .141(13) .083(9) .031(8) .018(7) .051(9)
C14 .069(8) .138(14) .090(10) -.007(9) .002(7) .033(10)
C15 .087(9) .102(10) .053(7) .011(8) .008(6) .020(7)
C16 .073(7) .083(9) .059(6) .002(7) .028(6) .004(6)
C21 .043(5) .049(6) .051(6) -.001(5) .014(5) -.002(5)
C22 .050(5) .063(8) .061(6) -.002(5) .019(5) .007(6)
C23 .066(6) .054(7) .088(8) -.004(6) .026(6) .013(7)
C24 .048(6) .066(8) .083(8) .000(5) .015(6) .007(6)
C25 .045(6) .061(7) .077(7) .004(5) .014(5) .017(6)
C26 .049(5) .068(7) .066(6) .003(6) .022(5) .019(6)
C31 .040(5) .076(9) .058(6) .011(5) .027(5) .011(6)
C32 .062(7) .084(9) .080(8) .010(7) .041(6) .012(7)
C33 .086(9) .074(9) .075(8) .018(8) .055(7) .012(7)
C34 .121(12) .111(14) .119(12) .019(11) .071(10) .012(11)
C35 .116(12) .155(17) .112(12) .082(13) .040(10) .038(12)
C36 .097(11) .20(2) .084(11) .083(15) .024(9) .050(14)
C37 .094(11) .19(2) .101(11) .062(13) .047(9) .055(14)
C38 .072(8) .097(11) .060(7) .015(8) .035(6) -.003(8)
C39 .082(9) .118(13) .077(8) -.011(9) .031(7) -.036(9)
C40 .031(5) .117(11) .061(6) .009(6) .010(5) -.002(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 C2 . 1.827(13) ?
Re1 C3 . 1.878(11) ?
Re1 C1 . 1.889(11) ?
Re1 P1 . 2.484(3) y
Re1 S1 2 2.523(2) y
Re1 S1 . 2.526(2) y
S1 C31 . 1.780(10) y
S1 Re1 2 2.523(2) ?
P1 C11 . 1.834(9) ?
P1 C21 . 1.864(8) ?
O1 C1 . 1.173(11) ?
O2 C2 . 1.225(13) ?
C3 O3 . 1.169(11) ?
C11 C12 . 1.509(9) ?
C11 C16 . 1.527(9) ?
C12 C13 . 1.524(10) ?
C13 C14 . 1.510(11) ?
C14 C15 . 1.506(10) ?
C15 C16 . 1.518(10) ?
C21 C22 . 1.508(9) ?
C21 C26 . 1.526(9) ?
C22 C23 . 1.519(9) ?
C23 C24 . 1.535(10) ?
C24 C25 . 1.517(10) ?
C25 C26 . 1.512(9) ?
C31 C32 . 1.343(14) ?
C31 C40 . 1.412(13) ?
C32 C33 . 1.478(14) ?
C33 C34 . 1.345(17) ?
C33 C38 . 1.380(16) ?
C34 C35 . 1.424(17) ?
C35 C36 . 1.41(2) ?
C36 C37 . 1.32(2) ?
C37 C38 . 1.473(17) ?
C38 C39 . 1.344(16) ?
C39 C40 . 1.391(15) ?