#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:25:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179140 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/01/4310196.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_4310196
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 Mn2 O6 S4'
_chemical_formula_weight         586.42
_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                112.5374(16)
_cell_angle_beta                 102.6802(17)
_cell_angle_gamma                97.6174(14)
_cell_formula_units_Z            2
_cell_length_a                   9.6392(3)
_cell_length_b                   11.1210(4)
_cell_length_c                   12.2659(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1150.07(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16777
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.8068
_exptl_absorpt_correction_T_min  0.7541
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0545P)²+0.1219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                4265
_reflns_number_total             5217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050987bsi20050616_014415.cif
_cod_data_source_block           1
_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_database_code               4310196
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
Mn1 Mn 0.51617(3) 0.33668(3) 0.19818(3) 0.03554(11) Uani 1 1 d . . .
Mn2 Mn 0.19075(3) 0.29505(3) 0.26579(3) 0.03506(11) Uani 1 1 d . . .
S1 S 0.30409(6) 0.41792(5) 0.16889(5) 0.03707(14) Uani 1 1 d . . .
S2 S 0.36306(6) 0.13636(5) 0.04487(5) 0.03853(14) Uani 1 1 d . . .
S3 S 0.43774(6) 0.31708(5) 0.36640(5) 0.03602(14) Uani 1 1 d . . .
S4 S 0.20681(6) 0.08525(5) 0.13853(5) 0.03875(14) Uani 1 1 d . . .
O1 O 0.6100(2) 0.3871(2) 0.00325(18) 0.0703(6) Uani 1 1 d . . .
O2 O 0.7012(3) 0.6068(2) 0.36877(19) 0.0787(7) Uani 1 1 d . . .
O3 O 0.7566(2) 0.2124(2) 0.2571(2) 0.0676(5) Uani 1 1 d . . .
O4 O 0.0584(2) 0.17477(19) 0.40704(16) 0.0597(5) Uani 1 1 d . . .
O5 O 0.1804(2) 0.5539(2) 0.45634(16) 0.0655(5) Uani 1 1 d . . .
O6 O -0.0904(2) 0.2774(2) 0.09875(17) 0.0696(6) Uani 1 1 d . . .
C1 C 0.5719(3) 0.3656(2) 0.0770(2) 0.0468(6) Uani 1 1 d . . .
C2 C 0.6280(3) 0.5021(3) 0.3057(2) 0.0473(6) Uani 1 1 d . . .
C3 C 0.6648(3) 0.2601(3) 0.2319(2) 0.0438(5) Uani 1 1 d . . .
C4 C 0.1109(3) 0.2182(2) 0.3514(2) 0.0438(5) Uani 1 1 d . . .
C5 C 0.1866(3) 0.4556(3) 0.3812(2) 0.0431(5) Uani 1 1 d . . .
C6 C 0.0152(3) 0.2812(3) 0.1646(2) 0.0441(5) Uani 1 1 d . . .
C7 C 0.2182(2) 0.3177(2) 0.00902(19) 0.0366(5) Uani 1 1 d . . .
C8 C 0.2417(2) 0.1905(2) -0.04661(19) 0.0382(5) Uani 1 1 d . . .
C9 C 0.1690(3) 0.1065(2) -0.1699(2) 0.0478(6) Uani 1 1 d . . .
H9 H 0.1836 0.0187 -0.2065 0.057 Uiso 1 1 calc R . .
C10 C 0.0755(3) 0.1524(3) -0.2379(2) 0.0531(6) Uani 1 1 d . . .
H10 H 0.0252 0.0953 -0.3222 0.064 Uiso 1 1 calc R . .
C11 C 0.0531(3) 0.2795(3) -0.1866(2) 0.0470(6) Uani 1 1 d . . .
C12 C 0.1243(3) 0.3619(2) -0.0620(2) 0.0429(5) Uani 1 1 d . . .
H12 H 0.1084 0.4492 -0.0255 0.052 Uiso 1 1 calc R . .
C13 C -0.0441(4) 0.3306(3) -0.2639(3) 0.0718(9) Uani 1 1 d . . .
H13A H -0.0619 0.4148 -0.2100 0.108 Uiso 1 1 calc R . .
H13B H -0.1377 0.2640 -0.3105 0.108 Uiso 1 1 calc R . .
H13C H 0.0038 0.3463 -0.3215 0.108 Uiso 1 1 calc R . .
C14 C 0.4433(2) 0.1495(2) 0.33593(19) 0.0364(5) Uani 1 1 d . . .
C15 C 0.3378(2) 0.0436(2) 0.23459(19) 0.0391(5) Uani 1 1 d . . .
C16 C 0.3477(3) -0.0878(2) 0.2049(2) 0.0487(6) Uani 1 1 d . . .
H16 H 0.2765 -0.1591 0.1359 0.058 Uiso 1 1 calc R . .
C17 C 0.4602(3) -0.1152(3) 0.2750(2) 0.0540(6) Uani 1 1 d . . .
H17 H 0.4649 -0.2056 0.2553 0.065 Uiso 1 1 calc R . .
C18 C 0.5678(3) -0.0114(3) 0.3751(2) 0.0479(6) Uani 1 1 d . . .
C19 C 0.5567(3) 0.1197(2) 0.4051(2) 0.0422(5) Uani 1 1 d . . .
H19 H 0.6280 0.1906 0.4744 0.051 Uiso 1 1 calc R . .
C20 C 0.6954(3) -0.0405(3) 0.4487(3) 0.0653(8) Uani 1 1 d . . .
H20A H 0.7873 0.0063 0.4459 0.098 Uiso 1 1 calc R . .
H20B H 0.6882 -0.1373 0.4133 0.098 Uiso 1 1 calc R . .
H20C H 0.6938 -0.0095 0.5346 0.098 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'
Mn Mn 0.3368 0.7283 '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
C2 Mn1 C1 87.96(11) . . ?
C2 Mn1 C3 91.36(12) . . ?
C1 Mn1 C3 94.15(11) . . ?
C2 Mn1 S2 173.17(8) . . ?
C1 Mn1 S2 87.14(8) . . ?
C3 Mn1 S2 93.74(8) . . ?
C2 Mn1 S1 92.32(9) . . ?
C1 Mn1 S1 94.26(9) . . ?
C3 Mn1 S1 170.94(7) . . ?
S2 Mn1 S1 83.30(2) . . ?
C2 Mn1 S3 88.61(8) . . ?
C1 Mn1 S3 175.07(8) . . ?
C3 Mn1 S3 89.48(7) . . ?
S2 Mn1 S3 95.97(2) . . ?
S1 Mn1 S3 82.33(2) . . ?
C6 Mn2 C4 94.20(10) . . ?
C6 Mn2 C5 92.05(11) . . ?
C4 Mn2 C5 87.16(11) . . ?
C6 Mn2 S4 93.08(8) . . ?
C4 Mn2 S4 88.05(8) . . ?
C5 Mn2 S4 173.22(7) . . ?
C6 Mn2 S3 168.59(7) . . ?
C4 Mn2 S3 96.52(7) . . ?
C5 Mn2 S3 92.38(8) . . ?
S4 Mn2 S3 83.40(2) . . ?
C6 Mn2 S1 87.64(7) . . ?
C4 Mn2 S1 174.51(8) . . ?
C5 Mn2 S1 87.61(8) . . ?
S4 Mn2 S1 97.03(2) . . ?
S3 Mn2 S1 82.05(2) . . ?
C7 S1 Mn1 100.60(8) . . ?
C7 S1 Mn2 103.28(7) . . ?
Mn1 S1 Mn2 91.80(2) . . ?
C8 S2 S4 96.18(8) . . ?
C8 S2 Mn1 102.65(8) . . ?
S4 S2 Mn1 102.26(3) . . ?
C14 S3 Mn2 102.37(8) . . ?
C14 S3 Mn1 100.32(7) . . ?
Mn2 S3 Mn1 91.78(2) . . ?
C15 S4 S2 93.64(8) . . ?
C15 S4 Mn2 104.31(8) . . ?
S2 S4 Mn2 101.50(3) . . ?
O1 C1 Mn1 178.0(2) . . ?
O2 C2 Mn1 176.5(2) . . ?
O3 C3 Mn1 177.3(2) . . ?
O4 C4 Mn2 177.0(2) . . ?
O5 C5 Mn2 176.9(2) . . ?
O6 C6 Mn2 175.8(2) . . ?
C12 C7 C8 118.8(2) . . ?
C12 C7 S1 121.38(18) . . ?
C8 C7 S1 119.83(16) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 S2 120.67(19) . . ?
C7 C8 S2 118.18(16) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.5(2) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C12 119.1(2) . . ?
C10 C11 C13 120.8(2) . . ?
C12 C11 C13 120.1(2) . . ?
C7 C12 C11 120.6(2) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
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 118.7(2) . . ?
C19 C14 S3 121.19(17) . . ?
C15 C14 S3 119.91(17) . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 S4 121.81(18) . . ?
C14 C15 S4 117.65(17) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.7(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 118.9(2) . . ?
C19 C18 C20 120.2(2) . . ?
C17 C18 C20 120.9(2) . . ?
C18 C19 C14 121.3(2) . . ?
C18 C19 H19 119.4 . . ?
C14 C19 H19 119.4 . . ?
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
Mn1 C2 1.810(3) . ?
Mn1 C1 1.810(3) . ?
Mn1 C3 1.811(3) . ?
Mn1 S2 2.3186(6) . ?
Mn1 S1 2.3538(7) . ?
Mn1 S3 2.4212(6) . ?
Mn2 C6 1.814(2) . ?
Mn2 C4 1.815(3) . ?
Mn2 C5 1.817(3) . ?
Mn2 S4 2.3053(7) . ?
Mn2 S3 2.3611(6) . ?
Mn2 S1 2.4275(6) . ?
S1 C7 1.772(2) . ?
S2 C8 1.766(2) . ?
S2 S4 2.2235(8) . ?
S3 C14 1.766(2) . ?
S4 C15 1.765(2) . ?
O1 C1 1.139(3) . ?
O2 C2 1.143(3) . ?
O3 C3 1.136(3) . ?
O4 C4 1.138(3) . ?
O5 C5 1.148(3) . ?
O6 C6 1.137(3) . ?
C7 C12 1.386(3) . ?
C7 C8 1.389(3) . ?
C8 C9 1.389(3) . ?
C9 C10 1.374(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 C13 1.505(3) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.389(3) . ?
C14 C15 1.404(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.375(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 C20 1.508(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
