#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:47:32 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179306 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/03/4320359.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_4320359
loop_
_publ_author_name
'Richard D. Adams'
'O-Sung Kwon'
'Mark D. Smith'
_publ_section_title
;
 Mn2(CO)6(μ-CO)(μ-S2): The Simplest Disulfide of Manganese Carbonyl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5322
_journal_page_last               5323
_journal_paper_doi               10.1021/ic010619h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C7 Mn2 O7 S2'
_chemical_formula_weight         370.07
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8528(6)
_cell_length_b                   10.0584(9)
_cell_length_c                   17.3064(15)
_cell_measurement_reflns_used    6124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.342
_cell_volume                     1192.90(18)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8034
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_correction_T_min  0.4018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0257
_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)+(0.0375P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                2326
_reflns_number_total             2442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010619h_1.cif
_cod_data_source_block           Mn2(CO)7S2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4320359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.25155(5) 0.75119(3) 0.664359(18) 0.03698(10) Uani 1 1 d . . .
Mn2 Mn 0.23633(6) 0.98481(4) 0.59080(2) 0.03927(11) Uani 1 1 d . . .
S1 S -0.02654(10) 0.85953(8) 0.62691(4) 0.05110(19) Uani 1 1 d . . .
S2 S 0.14514(12) 0.78422(7) 0.54054(4) 0.05033(18) Uani 1 1 d . . .
C10 C 0.1274(4) 0.5907(3) 0.67625(17) 0.0492(7) Uani 1 1 d . . .
C11 C 0.4798(4) 0.6606(3) 0.65188(14) 0.0445(6) Uani 1 1 d . . .
C12 C 0.2534(4) 0.7607(3) 0.76949(15) 0.0489(6) Uani 1 1 d . . .
C13 C 0.4294(4) 0.9122(3) 0.67368(16) 0.0467(6) Uani 1 1 d . . .
C20 C 0.0993(4) 1.0852(3) 0.52102(18) 0.0528(7) Uani 1 1 d . . .
C21 C 0.4586(5) 1.0233(3) 0.53900(17) 0.0537(7) Uani 1 1 d . . .
C22 C 0.2355(4) 1.1277(3) 0.65498(16) 0.0502(6) Uani 1 1 d . . .
O10 O 0.0506(4) 0.4931(2) 0.68606(14) 0.0769(7) Uani 1 1 d . . .
O11 O 0.6192(3) 0.6023(2) 0.64383(13) 0.0640(6) Uani 1 1 d . . .
O12 O 0.2535(3) 0.7623(2) 0.83500(11) 0.0780(7) Uani 1 1 d . . .
O13 O 0.5637(3) 0.9498(2) 0.70686(12) 0.0613(6) Uani 1 1 d . . .
O20 O 0.0148(4) 1.1491(3) 0.47891(15) 0.0826(7) Uani 1 1 d . . .
O21 O 0.5979(4) 1.0464(3) 0.50594(15) 0.0852(8) Uani 1 1 d . . .
O22 O 0.2362(4) 1.2172(2) 0.69487(15) 0.0776(6) Uani 1 1 d . . .
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'
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
C12 Mn1 C11 97.96(12) . . ?
C12 Mn1 C10 86.40(13) . . ?
C11 Mn1 C10 88.37(12) . . ?
C12 Mn1 C13 82.82(12) . . ?
C11 Mn1 C13 83.86(11) . . ?
C10 Mn1 C13 165.70(12) . . ?
C12 Mn1 S2 158.43(9) . . ?
C11 Mn1 S2 103.60(8) . . ?
C10 Mn1 S2 94.87(9) . . ?
C13 Mn1 S2 98.61(8) . . ?
C12 Mn1 S1 105.29(9) . . ?
C11 Mn1 S1 156.74(8) . . ?
C10 Mn1 S1 93.69(9) . . ?
C13 Mn1 S1 98.18(8) . . ?
S2 Mn1 S1 53.15(3) . . ?
C12 Mn1 Mn2 115.45(8) . . ?
C11 Mn1 Mn2 114.59(9) . . ?
C10 Mn1 Mn2 143.86(9) . . ?
C13 Mn1 Mn2 50.31(8) . . ?
S2 Mn1 Mn2 54.14(2) . . ?
S1 Mn1 Mn2 54.16(2) . . ?
C21 Mn2 C22 97.83(13) . . ?
C21 Mn2 C20 89.27(14) . . ?
C22 Mn2 C20 88.01(13) . . ?
C21 Mn2 C13 83.18(13) . . ?
C22 Mn2 C13 81.86(12) . . ?
C20 Mn2 C13 166.40(13) . . ?
C21 Mn2 S2 103.33(9) . . ?
C22 Mn2 S2 158.58(10) . . ?
C20 Mn2 S2 95.48(10) . . ?
C13 Mn2 S2 97.26(8) . . ?
C21 Mn2 S1 156.48(9) . . ?
C22 Mn2 S1 105.48(10) . . ?
C20 Mn2 S1 94.59(10) . . ?
C13 Mn2 S1 96.84(8) . . ?
S2 Mn2 S1 53.24(3) . . ?
C21 Mn2 Mn1 113.00(10) . . ?
C22 Mn2 Mn1 113.85(9) . . ?
C20 Mn2 Mn1 144.84(10) . . ?
C13 Mn2 Mn1 48.67(8) . . ?
S2 Mn2 Mn1 54.26(2) . . ?
S1 Mn2 Mn1 54.28(2) . . ?
S2 S1 Mn2 63.35(3) . . ?
S2 S1 Mn1 63.40(3) . . ?
Mn2 S1 Mn1 71.56(2) . . ?
S1 S2 Mn2 63.41(3) . . ?
S1 S2 Mn1 63.46(3) . . ?
Mn2 S2 Mn1 71.60(2) . . ?
O10 C10 Mn1 177.7(3) . . ?
O11 C11 Mn1 178.6(3) . . ?
O12 C12 Mn1 177.8(3) . . ?
O13 C13 Mn1 141.5(3) . . ?
O13 C13 Mn2 137.5(2) . . ?
Mn1 C13 Mn2 81.02(10) . . ?
O20 C20 Mn2 178.7(3) . . ?
O21 C21 Mn2 179.3(3) . . ?
O22 C22 Mn2 179.6(3) . . ?
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 C12 1.822(3) . ?
Mn1 C11 1.823(3) . ?
Mn1 C10 1.836(3) . ?
Mn1 C13 2.033(3) . ?
Mn1 S2 2.2877(7) . ?
Mn1 S1 2.2890(8) . ?
Mn1 Mn2 2.6745(5) . ?
Mn2 C21 1.809(3) . ?
Mn2 C22 1.817(3) . ?
Mn2 C20 1.833(3) . ?
Mn2 C13 2.084(3) . ?
Mn2 S2 2.2842(8) . ?
Mn2 S1 2.2855(8) . ?
S1 S2 2.0474(11) . ?
C10 O10 1.127(3) . ?
C11 O11 1.130(3) . ?
C12 O12 1.134(3) . ?
C13 O13 1.149(3) . ?
C20 O20 1.131(3) . ?
C21 O21 1.137(4) . ?
C22 O22 1.134(3) . ?
