#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$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/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
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~ cores
;
_journal_issue                   2
_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
_chemical_name_systematic
;
 Hexacarbonyl-bis(dicyclohexylphosphane)-bis(\m-naphthyl-
 sulfido)-dirhenium
;
_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'
_audit_creation_method           SHELXL-97
_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_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.577
_cell_measurement_theta_min      8.705
_cell_volume                     5043.3(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995b)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0371
_diffrn_reflns_av_sigmaI/netI    .0925
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6948
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.988
_exptl_absorpt_correction_T_max  .671
_exptl_absorpt_correction_T_min  .482
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          .41
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .08
_refine_diff_density_max         .991
_refine_diff_density_min         -.501
_refine_ls_extinction_coef       .00016(3)
_refine_ls_extinction_method     'SHELXTL (Siemens, 1995a)'
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         5783
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          .1351
_refine_ls_R_factor_gt           .0469
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+11.0195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1174
_reflns_number_gt                2766
_reflns_number_total             5783
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    na1446.cif
_[local]_cod_data_source_block   II
_[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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5043.3(18)
_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) ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 Re1 C3 . . 85.7(5) ?
C2 Re1 C1 . . 88.9(5) ?
C3 Re1 C1 . . 91.0(4) ?
C2 Re1 P1 . . 179.3(4) ?
C3 Re1 P1 . . 93.7(4) ?
C1 Re1 P1 . . 91.2(3) ?
C2 Re1 S1 . 2 92.8(3) ?
C3 Re1 S1 . 2 95.5(3) ?
C1 Re1 S1 . 2 173.4(3) ?
P1 Re1 S1 . 2 87.16(8) ?
C2 Re1 S1 . . 99.0(4) ?
C3 Re1 S1 . . 169.2(3) ?
C1 Re1 S1 . . 98.8(3) ?
P1 Re1 S1 . . 81.69(8) ?
S1 Re1 S1 2 . 74.64(8) y
C31 S1 Re1 . 2 110.4(3) y
C31 S1 Re1 . . 115.7(3) y
Re1 S1 Re1 2 . 98.93(8) y
C11 P1 C21 . . 104.8(4) ?
C11 P1 Re1 . . 119.9(3) ?
C21 P1 Re1 . . 116.1(3) ?
O1 C1 Re1 . . 177.3(10) ?
O2 C2 Re1 . . 176.8(10) ?
O3 C3 Re1 . . 175.5(12) ?
C12 C11 C16 . . 111.2(7) ?
C12 C11 P1 . . 112.4(6) ?
C16 C11 P1 . . 114.6(6) ?
C11 C12 C13 . . 113.1(8) ?
C14 C13 C12 . . 111.0(9) ?
C15 C14 C13 . . 110.7(9) ?
C14 C15 C16 . . 111.2(9) ?
C15 C16 C11 . . 111.8(8) ?
C22 C21 C26 . . 110.6(7) ?
C22 C21 P1 . . 114.7(6) ?
C26 C21 P1 . . 112.3(6) ?
C21 C22 C23 . . 112.5(7) ?
C22 C23 C24 . . 111.6(7) ?
C25 C24 C23 . . 111.7(8) ?
C26 C25 C24 . . 113.1(8) ?
C25 C26 C21 . . 111.3(7) ?
C32 C31 C40 . . 119.1(10) ?
C32 C31 S1 . . 125.0(9) ?
C40 C31 S1 . . 116.0(9) ?
C31 C32 C33 . . 119.8(12) ?
C34 C33 C38 . . 124.2(14) ?
C34 C33 C32 . . 118.5(14) ?
C38 C33 C32 . . 117.3(12) ?
C33 C34 C35 . . 116.3(16) ?
C36 C35 C34 . . 121.3(16) ?
C37 C36 C35 . . 121.4(16) ?
C36 C37 C38 . . 118.5(18) ?
C39 C38 C33 . . 123.5(13) ?
C39 C38 C37 . . 118.2(15) ?
C33 C38 C37 . . 118.3(14) ?
C38 C39 C40 . . 118.2(13) ?
C39 C40 C31 . . 122.2(12) ?