#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310197.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_4310197
loop_
_publ_author_name
'Noorjahan Begum'
'Md. Iqbal Hyder'
'Shariff E. Kabir'
'G. M. Golzar Hossain'
'Ebbe Nordlander'
'Dalia Rokhsana'
'Edward Rosenberg'
_publ_section_title
;
Dithiolate Complexes of Manganese and Rhenium: X-ray Structure and
Properties of an Unusual Mixed Valence Cluster Mn3(CO)6(μ-η2-SCH2CH2CH2S)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9887
_journal_page_last               9894
_journal_paper_doi               10.1021/ic050987b
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C20 H12 O6 Re2 S4'
_chemical_formula_weight         848.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.34(3)
_cell_angle_beta                 102.53(2)
_cell_angle_gamma                97.69(2)
_cell_formula_units_Z            2
_cell_length_a                   9.894(3)
_cell_length_b                   11.157(3)
_cell_length_c                   12.166(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1177.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4236
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    10.662
_exptl_absorpt_correction_T_max  0.2243
_exptl_absorpt_correction_T_min  0.1758
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0561P)²+3.5917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0853
_reflns_number_gt                3795
_reflns_number_total             4236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050987bsi20050616_014431.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        1177.3(6)
_cod_database_code               4310197
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.52100(2) 0.34071(2) 0.19961(2) 0.02853(10) Uani 1 1 d . . .
Re2 Re 0.18327(2) 0.30013(2) 0.27319(2) 0.02910(10) Uani 1 1 d . . .
S1 S 0.30210(17) 0.42469(15) 0.16915(15) 0.0307(3) Uani 1 1 d . . .
S2 S 0.35546(17) 0.13451(16) 0.04173(15) 0.0321(3) Uani 1 1 d . . .
S3 S 0.43707(16) 0.31997(15) 0.37601(14) 0.0293(3) Uani 1 1 d . . .
S4 S 0.20890(17) 0.08302(16) 0.14191(15) 0.0333(3) Uani 1 1 d . . .
O1 O 0.6124(7) 0.3848(6) -0.0100(6) 0.0629(16) Uani 1 1 d . . .
O2 O 0.7190(8) 0.6167(6) 0.3708(6) 0.0716(19) Uani 1 1 d . . .
O3 O 0.7554(6) 0.1983(6) 0.2511(7) 0.0621(16) Uani 1 1 d . . .
O4 O 0.0421(6) 0.1687(6) 0.4154(5) 0.0530(14) Uani 1 1 d . . .
O5 O 0.1682(7) 0.5656(6) 0.4704(5) 0.0615(16) Uani 1 1 d . . .
O6 O -0.1000(6) 0.2763(7) 0.0938(6) 0.0631(17) Uani 1 1 d . . .
C1 C 0.5765(8) 0.3685(7) 0.0690(7) 0.0389(16) Uani 1 1 d . . .
C2 C 0.6458(8) 0.5129(8) 0.3095(7) 0.0412(16) Uani 1 1 d . . .
C3 C 0.6713(7) 0.2534(7) 0.2312(7) 0.0398(16) Uani 1 1 d . . .
C4 C 0.0978(8) 0.2161(7) 0.3610(6) 0.0390(16) Uani 1 1 d . . .
C5 C 0.1733(8) 0.4690(7) 0.3951(7) 0.0391(16) Uani 1 1 d . . .
C6 C 0.0023(7) 0.2845(8) 0.1648(7) 0.0378(15) Uani 1 1 d . . .
C7 C 0.2150(7) 0.3207(7) 0.0090(6) 0.0320(14) Uani 1 1 d . . .
C8 C 0.2352(7) 0.1925(7) -0.0457(6) 0.0357(15) Uani 1 1 d . . .
C9 C 0.1618(8) 0.1078(7) -0.1686(6) 0.0412(16) Uani 1 1 d . . .
H9 H 0.1750 0.0200 -0.2052 0.049 Uiso 1 1 calc R . .
C10 C 0.0691(9) 0.1541(8) -0.2364(7) 0.0490(19) Uani 1 1 d . . .
H10 H 0.0175 0.0968 -0.3204 0.059 Uiso 1 1 calc R . .
C11 C 0.0499(8) 0.2827(8) -0.1844(7) 0.0446(17) Uani 1 1 d . . .
C12 C 0.1219(7) 0.3644(7) -0.0616(6) 0.0380(15) Uani 1 1 d . . .
H12 H 0.1075 0.4516 -0.0249 0.046 Uiso 1 1 calc R . .
C13 C -0.0450(11) 0.3321(10) -0.2614(8) 0.068(3) Uani 1 1 d . . .
H13A H -0.0503 0.4223 -0.2094 0.102 Uiso 1 1 calc R . .
H13B H -0.1406 0.2725 -0.2969 0.102 Uiso 1 1 calc R . .
H13C H -0.0065 0.3341 -0.3286 0.102 Uiso 1 1 calc R . .
C14 C 0.4423(7) 0.1511(7) 0.3410(6) 0.0352(15) Uani 1 1 d . . .
C15 C 0.3412(7) 0.0462(7) 0.2394(6) 0.0355(14) Uani 1 1 d . . .
C16 C 0.3537(9) -0.0847(7) 0.2073(7) 0.0449(17) Uani 1 1 d . . .
H16 H 0.2851 -0.1559 0.1378 0.054 Uiso 1 1 calc R . .
C17 C 0.4671(10) -0.1109(8) 0.2775(8) 0.052(2) Uani 1 1 d . . .
H17 H 0.4744 -0.2005 0.2564 0.062 Uiso 1 1 calc R . .
C18 C 0.5686(8) -0.0092(8) 0.3768(7) 0.0429(17) Uani 1 1 d . . .
C19 C 0.5546(7) 0.1214(7) 0.4086(6) 0.0372(15) Uani 1 1 d . . .
H19 H 0.6235 0.1920 0.4783 0.045 Uiso 1 1 calc R . .
C20 C 0.6958(9) -0.0380(10) 0.4472(8) 0.057(2) Uani 1 1 d . . .
H20A H 0.7836 0.0131 0.4458 0.086 Uiso 1 1 calc R . .
H20B H 0.6920 -0.1336 0.4082 0.086 Uiso 1 1 calc R . .
H20C H 0.6945 -0.0122 0.5334 0.086 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Re1 C2 86.4(3) . . ?
C1 Re1 C3 94.0(3) . . ?
C2 Re1 C3 91.0(3) . . ?
C1 Re1 S2 87.8(2) . . ?
C2 Re1 S2 172.8(2) . . ?
C3 Re1 S2 93.7(2) . . ?
C1 Re1 S1 94.6(2) . . ?
C2 Re1 S1 95.4(2) . . ?
C3 Re1 S1 169.6(2) . . ?
S2 Re1 S1 80.79(6) . . ?
C1 Re1 S3 175.2(2) . . ?
C2 Re1 S3 91.6(2) . . ?
C3 Re1 S3 90.5(2) . . ?
S2 Re1 S3 93.81(6) . . ?
S1 Re1 S3 81.16(6) . . ?
C4 Re2 C6 93.1(3) . . ?
C4 Re2 C5 87.5(3) . . ?
C6 Re2 C5 91.1(3) . . ?
C4 Re2 S4 87.9(2) . . ?
C6 Re2 S4 94.5(2) . . ?
C5 Re2 S4 173.0(2) . . ?
C4 Re2 S3 97.8(2) . . ?
C6 Re2 S3 167.7(2) . . ?
C5 Re2 S3 94.8(2) . . ?
S4 Re2 S3 80.50(6) . . ?
C4 Re2 S1 176.4(2) . . ?
C6 Re2 S1 88.4(2) . . ?
C5 Re2 S1 89.3(2) . . ?
S4 Re2 S1 95.19(6) . . ?
S3 Re2 S1 80.99(6) . . ?
C7 S1 Re1 100.7(2) . . ?
C7 S1 Re2 101.7(2) . . ?
Re1 S1 Re2 93.39(6) . . ?
C8 S2 S4 96.7(2) . . ?
C8 S2 Re1 102.7(2) . . ?
S4 S2 Re1 103.37(8) . . ?
C14 S3 Re2 102.5(2) . . ?
C14 S3 Re1 98.5(2) . . ?
Re2 S3 Re1 93.30(6) . . ?
C15 S4 S2 94.1(2) . . ?
C15 S4 Re2 104.9(2) . . ?
S2 S4 Re2 102.46(8) . . ?
O1 C1 Re1 178.9(7) . . ?
O2 C2 Re1 177.2(7) . . ?
O3 C3 Re1 176.8(6) . . ?
O4 C4 Re2 177.2(6) . . ?
O5 C5 Re2 177.0(6) . . ?
O6 C6 Re2 174.6(6) . . ?
C12 C7 C8 119.1(6) . . ?
C12 C7 S1 120.3(5) . . ?
C8 C7 S1 120.5(5) . . ?
C9 C8 C7 121.1(6) . . ?
C9 C8 S2 118.8(5) . . ?
C7 C8 S2 120.1(5) . . ?
C10 C9 C8 118.4(7) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C11 121.4(7) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C12 C11 C10 119.2(7) . . ?
C12 C11 C13 120.6(7) . . ?
C10 C11 C13 120.2(7) . . ?
C11 C12 C7 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.4(6) . . ?
C19 C14 S3 120.2(5) . . ?
C15 C14 S3 121.2(5) . . ?
C16 C15 C14 120.4(6) . . ?
C16 C15 S4 120.2(6) . . ?
C14 C15 S4 119.1(5) . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.9(7) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 118.9(7) . . ?
C17 C18 C20 120.5(7) . . ?
C19 C18 C20 120.6(7) . . ?
C14 C19 C18 121.7(7) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C1 1.906(7) . ?
Re1 C2 1.923(8) . ?
Re1 C3 1.932(7) . ?
Re1 S2 2.436(2) . ?
Re1 S1 2.4827(17) . ?
Re1 S3 2.5393(18) . ?
Re2 C4 1.918(8) . ?
Re2 C6 1.921(7) . ?
Re2 C5 1.936(8) . ?
Re2 S4 2.4252(19) . ?
Re2 S3 2.4892(17) . ?
Re2 S1 2.5419(17) . ?
S1 C7 1.780(7) . ?
S2 C8 1.774(6) . ?
S2 S4 2.235(2) . ?
S3 C14 1.777(7) . ?
S4 C15 1.769(7) . ?
O1 C1 1.160(9) . ?
O2 C2 1.143(9) . ?
O3 C3 1.137(9) . ?
O4 C4 1.170(9) . ?
O5 C5 1.135(9) . ?
O6 C6 1.147(9) . ?
C7 C12 1.385(9) . ?
C7 C8 1.392(9) . ?
C8 C9 1.388(10) . ?
C9 C10 1.382(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(10) . ?
C11 C13 1.488(10) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.389(9) . ?
C14 C15 1.396(10) . ?
C15 C16 1.392(10) . ?
C16 C17 1.391(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(10) . ?
C18 C20 1.506(10) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
