#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/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
'Flörke, Ulrich'
'Egold, Hans'
'Schwarze, Detlev'
_publ_section_title
;
 Sulfido-bridged rhenium--carbonyl complexes with planar and folded
 Re₂S₂ cores
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              184
_journal_page_last               186
_journal_paper_doi               10.1107/S0108270199015152
_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(μ-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       'ω 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      ?
_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/[σ²(Fo²)+(0.0328P)²+11.0195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1174
_reflns_number_gt                2766
_reflns_number_total             5783
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na1446.cif
_cod_data_source_block           II
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        5043.3(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010650
_cod_database_fobs_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_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) ?
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) ?
