#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:27:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180040 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/34/7033430.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_7033430
loop_
_publ_author_name
'Mede, Ralf'
'Lorett-Velásquez, Vaneza Paola'
'Klein, Moritz'
'Görls, Helmar'
'Schmitt, Michael'
'Gessner, Guido'
'Heinemann, Stefan H.'
'Popp, Jürgen'
'Westerhausen, Matthias'
_publ_section_title
;
 Carbon monoxide release properties and molecular structures of
 phenylthiolatomanganese(i) carbonyl complexes of the type
 [(OC)4Mn(μ-S-aryl)]2.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3020
_journal_page_last               3033
_journal_paper_doi               10.1039/c4dt03567d
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C20 H8 F2 Mn2 O8 S2'
_chemical_formula_sum            'C20 H8 F2 Mn2 O8 S2'
_chemical_formula_weight         588.26
_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
_audit_update_record
;
2014-09-29 deposited with the CCDC.
2014-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                91.833(2)
_cell_angle_beta                 93.910(2)
_cell_angle_gamma                115.316(2)
_cell_formula_units_Z            2
_cell_length_a                   8.5295(2)
_cell_length_b                   9.2910(9)
_cell_length_c                   15.0154(6)
_cell_measurement_temperature    133(2)
_cell_volume                     1070.68(12)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            4710
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.034
_refine_diff_density_max         2.165
_refine_diff_density_min         -1.989
_refine_diff_density_rms         0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+30.4474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2654
_refine_ls_wR_factor_ref         0.2665
_reflns_number_gt                4496
_reflns_number_total             4710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03567d2.cif
_cod_data_source_block           FO4908
_cod_depositor_comments
'Adding full bibliography for 7033427--7033440.cif.'
_cod_original_cell_volume        1070.68(11)
_cod_database_code               7033430
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {1b65e11c-788c-47a1-826a-a23e253a1be4}
#END Tags that were not found in dictionaries
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
Mn1A Mn 0.72294(19) 0.62917(17) 0.54122(10) 0.0120(3) Uani 1 1 d .
S1A S 0.5485(3) 0.3550(3) 0.49123(16) 0.0124(5) Uani 1 1 d .
O1A O 1.0527(10) 0.6067(9) 0.5864(6) 0.0228(16) Uani 1 1 d .
O2A O 0.9349(10) 0.9717(9) 0.5952(5) 0.0223(16) Uani 1 1 d .
O3A O 0.6106(12) 0.5505(10) 0.7259(5) 0.0282(18) Uani 1 1 d .
O4A O 0.8071(12) 0.6643(10) 0.3498(5) 0.0284(19) Uani 1 1 d .
F1A F 0.5499(10) -0.1247(9) 0.7396(5) 0.0332(17) Uani 1 1 d .
C1A C 0.5422(13) 0.2149(12) 0.5732(6) 0.0143(18) Uani 1 1 d .
C2A C 0.3901(13) 0.0867(13) 0.5871(7) 0.020(2) Uani 1 1 d .
H2AA H 0.2827 0.0773 0.5589 0.024 Uiso 1 1 calc R
C3A C 0.3924(15) -0.0314(13) 0.6431(8) 0.026(2) Uani 1 1 d .
H3AA H 0.2884 -0.1231 0.6512 0.032 Uiso 1 1 calc R
C4A C 0.5498(15) -0.0100(12) 0.6858(7) 0.019(2) Uani 1 1 d .
C5A C 0.7023(16) 0.1187(14) 0.6748(8) 0.025(2) Uani 1 1 d .
H5AA H 0.8086 0.1303 0.7054 0.030 Uiso 1 1 calc R
C6A C 0.6987(14) 0.2327(13) 0.6177(8) 0.024(2) Uani 1 1 d .
H6AA H 0.8036 0.3231 0.6090 0.028 Uiso 1 1 calc R
C7A C 0.9230(14) 0.6093(12) 0.5686(7) 0.017(2) Uani 1 1 d .
C8A C 0.8469(13) 0.8410(13) 0.5734(7) 0.018(2) Uani 1 1 d .
C9A C 0.6523(12) 0.5825(11) 0.6567(7) 0.0131(18) Uani 1 1 d .
C10A C 0.7747(12) 0.6548(11) 0.4228(7) 0.0148(19) Uani 1 1 d .
Mn1B Mn 1.20847(19) 0.62660(17) 0.95967(10) 0.0123(3) Uani 1 1 d .
S1B S 0.9429(3) 0.6385(3) 0.99338(16) 0.0119(5) Uani 1 1 d .
O1B O 1.3935(11) 0.9562(10) 0.9056(6) 0.0274(18) Uani 1 1 d .
O2B O 1.5284(10) 0.6020(10) 0.9180(6) 0.0258(17) Uani 1 1 d .
O3B O 1.0281(12) 0.5053(10) 0.7751(5) 0.0287(18) Uani 1 1 d .
O4B O 1.3582(11) 0.7102(10) 1.1514(5) 0.0258(17) Uani 1 1 d .
F1B F 0.9888(10) 1.1673(7) 1.2372(4) 0.0266(15) Uani 1 1 d .
C1B C 0.9686(13) 0.7924(11) 1.0770(7) 0.0155(19) Uani 1 1 d .
C2B C 1.1142(14) 0.9416(13) 1.0810(7) 0.020(2) Uani 1 1 d .
H2BA H 1.2087 0.9567 1.0465 0.024 Uiso 1 1 calc R
C3B C 1.1187(14) 1.0668(12) 1.1359(8) 0.021(2) Uani 1 1 d .
H3BA H 1.2151 1.1687 1.1379 0.026 Uiso 1 1 calc R
C4B C 0.9866(16) 1.0438(12) 1.1860(7) 0.021(2) Uani 1 1 d .
C5B C 0.8423(16) 0.8961(13) 1.1851(8) 0.025(2) Uani 1 1 d .
H5BA H 0.7508 0.8818 1.2217 0.030 Uiso 1 1 calc R
C6B C 0.8358(15) 0.7715(13) 1.1301(9) 0.026(2) Uani 1 1 d .
H6BA H 0.7386 0.6702 1.1288 0.031 Uiso 1 1 calc R
C7B C 1.3172(14) 0.8301(13) 0.9272(7) 0.019(2) Uani 1 1 d .
C8B C 1.4023(14) 0.6067(12) 0.9338(6) 0.017(2) Uani 1 1 d .
C9B C 1.0998(13) 0.5530(11) 0.8445(7) 0.0132(18) Uani 1 1 d .
C10B C 1.3023(12) 0.6827(11) 1.0787(7) 0.0133(18) 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'
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'
F F 0.0171 0.0103 '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
C7A Mn1A C8A 86.9(5) . .
C7A Mn1A C10A 89.7(4) . .
C8A Mn1A C10A 93.0(4) . .
C7A Mn1A C9A 92.3(4) . .
C8A Mn1A C9A 92.7(4) . .
C10A Mn1A C9A 174.1(4) . .
C7A Mn1A S1A 96.3(3) . .
C8A Mn1A S1A 176.1(3) . .
C10A Mn1A S1A 84.8(3) . .
C9A Mn1A S1A 89.4(3) . .
C7A Mn1A S1A 177.4(3) . 2_666
C8A Mn1A S1A 94.9(3) . 2_666
C10A Mn1A S1A 92.2(3) . 2_666
C9A Mn1A S1A 85.8(3) . 2_666
S1A Mn1A S1A 81.98(9) . 2_666
C1A S1A Mn1A 114.2(3) . .
C1A S1A Mn1A 114.3(3) . 2_666
Mn1A S1A Mn1A 98.02(9) . 2_666
C2A C1A C6A 120.0(9) . .
C2A C1A S1A 121.5(8) . .
C6A C1A S1A 118.3(8) . .
C1A C2A C3A 120.2(10) . .
C1A C2A H2AA 119.9 . .
C3A C2A H2AA 119.9 . .
C4A C3A C2A 118.1(10) . .
C4A C3A H3AA 120.9 . .
C2A C3A H3AA 120.9 . .
F1A C4A C5A 119.8(10) . .
F1A C4A C3A 117.5(10) . .
C5A C4A C3A 122.7(10) . .
C4A C5A C6A 118.6(11) . .
C4A C5A H5AA 120.7 . .
C6A C5A H5AA 120.7 . .
C1A C6A C5A 120.3(10) . .
C1A C6A H6AA 119.8 . .
C5A C6A H6AA 119.8 . .
O1A C7A Mn1A 175.8(9) . .
O2A C8A Mn1A 175.0(9) . .
O3A C9A Mn1A 178.0(9) . .
O4A C10A Mn1A 177.0(9) . .
C8B Mn1B C7B 86.3(5) . .
C8B Mn1B C9B 92.9(4) . .
C7B Mn1B C9B 92.0(4) . .
C8B Mn1B C10B 88.9(4) . .
C7B Mn1B C10B 93.1(4) . .
C9B Mn1B C10B 174.7(4) . .
C8B Mn1B S1B 96.0(3) . 2_767
C7B Mn1B S1B 177.4(3) . 2_767
C9B Mn1B S1B 89.0(3) . 2_767
C10B Mn1B S1B 85.9(3) . 2_767
C8B Mn1B S1B 177.1(3) . .
C7B Mn1B S1B 96.4(3) . .
C9B Mn1B S1B 86.0(3) . .
C10B Mn1B S1B 91.9(3) . .
S1B Mn1B S1B 81.24(9) 2_767 .
C1B S1B Mn1B 113.6(4) . 2_767
C1B S1B Mn1B 115.0(3) . .
Mn1B S1B Mn1B 98.76(9) 2_767 .
C6B C1B C2B 119.3(10) . .
C6B C1B S1B 120.0(8) . .
C2B C1B S1B 120.2(8) . .
C3B C2B C1B 119.4(10) . .
C3B C2B H2BA 120.3 . .
C1B C2B H2BA 120.3 . .
C4B C3B C2B 120.0(10) . .
C4B C3B H3BA 120.0 . .
C2B C3B H3BA 120.0 . .
C3B C4B F1B 119.8(10) . .
C3B C4B C5B 122.0(10) . .
F1B C4B C5B 118.2(10) . .
C6B C5B C4B 118.5(11) . .
C6B C5B H5BA 120.7 . .
C4B C5B H5BA 120.7 . .
C1B C6B C5B 120.8(10) . .
C1B C6B H6BA 119.6 . .
C5B C6B H6BA 119.6 . .
O1B C7B Mn1B 176.0(10) . .
O2B C8B Mn1B 176.7(10) . .
O3B C9B Mn1B 177.7(9) . .
O4B C10B Mn1B 177.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1A C7A 1.815(11) .
Mn1A C8A 1.820(11) .
Mn1A C10A 1.859(11) .
Mn1A C9A 1.877(10) .
Mn1A S1A 2.398(3) .
Mn1A S1A 2.401(3) 2_666
S1A C1A 1.807(10) .
S1A Mn1A 2.401(3) 2_666
O1A C7A 1.130(13) .
O2A C8A 1.144(13) .
O3A C9A 1.129(13) .
O4A C10A 1.146(13) .
F1A C4A 1.358(12) .
C1A C2A 1.370(14) .
C1A C6A 1.392(15) .
C2A C3A 1.409(15) .
C2A H2AA 0.9500 .
C3A C4A 1.378(16) .
C3A H3AA 0.9500 .
C4A C5A 1.364(16) .
C5A C6A 1.393(16) .
C5A H5AA 0.9500 .
C6A H6AA 0.9500 .
Mn1B C8B 1.806(11) .
Mn1B C7B 1.815(11) .
Mn1B C9B 1.866(10) .
Mn1B C10B 1.870(10) .
Mn1B S1B 2.397(3) 2_767
Mn1B S1B 2.401(3) .
S1B C1B 1.802(10) .
S1B Mn1B 2.397(3) 2_767
O1B C7B 1.141(14) .
O2B C8B 1.137(13) .
O3B C9B 1.143(13) .
O4B C10B 1.136(13) .
F1B C4B 1.354(11) .
C1B C6B 1.380(16) .
C1B C2B 1.407(14) .
C2B C3B 1.389(14) .
C2B H2BA 0.9500 .
C3B C4B 1.342(16) .
C3B H3BA 0.9500 .
C4B C5B 1.396(15) .
C5B C6B 1.380(16) .
C5B H5BA 0.9500 .
C6B H6BA 0.9500 .
