#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:27:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180040 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/34/7033434.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_7033434
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         'C22 H12 Cl2 Mn2 O8 S2'
_chemical_formula_sum            'C22 H12 Cl2 Mn2 O8 S2'
_chemical_formula_weight         649.22
_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                99.676(2)
_cell_angle_beta                 107.547(1)
_cell_angle_gamma                93.424(2)
_cell_formula_units_Z            1
_cell_length_a                   7.0206(2)
_cell_length_b                   9.2680(2)
_cell_length_c                   10.1924(3)
_cell_measurement_temperature    133(2)
_cell_volume                     619.02(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4079
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0239
_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)+(0.0000P)²+0.5789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0560
_reflns_number_gt                2677
_reflns_number_total             2795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03567d2.cif
_cod_data_source_block           FO5024
_cod_depositor_comments
'Adding full bibliography for 7033427--7033440.cif.'
_cod_database_code               7033434
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {90c78fa7-0440-4735-a5d1-77317853221d}
#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
Mn1 Mn 0.67864(3) 0.16315(2) 0.05918(2) 0.01149(7) Uani 1 1 d
Cl1 Cl 0.74289(7) 0.51745(5) 0.77447(4) 0.02650(11) Uani 1 1 d
S1 S 0.40954(6) 0.05390(4) 0.12047(4) 0.01158(9) Uani 1 1 d
O1 O 0.7904(2) 0.42045(13) 0.29576(13) 0.0243(3) Uani 1 1 d
O2 O 0.96738(19) -0.00383(14) 0.23778(13) 0.0245(3) Uani 1 1 d
O3 O 0.99484(19) 0.27225(14) -0.05010(13) 0.0237(3) Uani 1 1 d
O4 O 0.3779(2) 0.33011(14) -0.11481(14) 0.0263(3) Uani 1 1 d
C1 C 0.5012(3) -0.00164(17) 0.29133(16) 0.0153(3) Uani 1 1 d
H1B H 0.389(3) -0.065(2) 0.297(2) 0.016(5) Uiso 1 1 d
H1A H 0.610(3) -0.060(2) 0.294(2) 0.021(5) Uiso 1 1 d
C2 C 0.5644(2) 0.12924(17) 0.41053(16) 0.0143(3) Uani 1 1 d
C3 C 0.4206(3) 0.21588(18) 0.44048(17) 0.0180(3) Uani 1 1 d
H3 H 0.287(3) 0.195(2) 0.386(2) 0.018(5) Uiso 1 1 d
C4 C 0.4749(3) 0.33534(18) 0.55196(18) 0.0202(3) Uani 1 1 d
H4 H 0.373(3) 0.396(2) 0.574(2) 0.018(5) Uiso 1 1 d
C5 C 0.6753(3) 0.36834(17) 0.63353(17) 0.0185(3) Uani 1 1 d
C6 C 0.8215(3) 0.28548(18) 0.60661(17) 0.0189(3) Uani 1 1 d
H6 H 0.962(3) 0.309(2) 0.664(2) 0.024(5) Uiso 1 1 d
C7 C 0.7637(3) 0.16540(18) 0.49473(17) 0.0174(3) Uani 1 1 d
H7 H 0.872(3) 0.109(2) 0.479(2) 0.021(5) Uiso 1 1 d
C8 C 0.7438(2) 0.32082(17) 0.20560(17) 0.0165(3) Uani 1 1 d
C9 C 0.8572(2) 0.05826(17) 0.16789(16) 0.0158(3) Uani 1 1 d
C10 C 0.8724(2) 0.23149(17) -0.00826(16) 0.0161(3) Uani 1 1 d
C11 C 0.4890(2) 0.26523(17) -0.04987(17) 0.0161(3) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_3
C10 Mn1 C8 92.08(7) .
C10 Mn1 C9 91.12(7) .
C8 Mn1 C9 90.36(7) .
C10 Mn1 C11 91.13(7) .
C8 Mn1 C11 90.12(7) .
C9 Mn1 C11 177.69(7) .
C10 Mn1 S1 173.05(5) .
C8 Mn1 S1 94.66(5) .
C9 Mn1 S1 90.52(5) .
C11 Mn1 S1 87.19(5) .
C10 Mn1 S1 91.13(5) 2_655
C8 Mn1 S1 175.82(5) 2_655
C9 Mn1 S1 86.89(5) 2_655
C11 Mn1 S1 92.51(5) 2_655
S1 Mn1 S1 82.217(15) 2_655
C1 S1 Mn1 111.36(6) .
C1 S1 Mn1 108.35(5) 2_655
Mn1 S1 Mn1 97.785(15) 2_655
C2 C1 S1 111.79(11) .
C2 C1 H1B 111.1(11) .
S1 C1 H1B 105.3(11) .
C2 C1 H1A 110.5(12) .
S1 C1 H1A 110.4(12) .
H1B C1 H1A 107.5(16) .
C7 C2 C3 118.55(15) .
C7 C2 C1 121.43(15) .
C3 C2 C1 120.01(15) .
C4 C3 C2 120.99(16) .
C4 C3 H3 118.6(12) .
C2 C3 H3 120.4(12) .
C5 C4 C3 118.86(16) .
C5 C4 H4 120.2(11) .
C3 C4 H4 121.0(11) .
C6 C5 C4 121.70(15) .
C6 C5 Cl1 119.50(13) .
C4 C5 Cl1 118.80(13) .
C5 C6 C7 118.57(16) .
C5 C6 H6 121.6(12) .
C7 C6 H6 119.8(12) .
C2 C7 C6 121.33(16) .
C2 C7 H7 122.4(12) .
C6 C7 H7 116.2(12) .
O1 C8 Mn1 177.56(14) .
O2 C9 Mn1 178.28(14) .
O3 C10 Mn1 178.93(15) .
O4 C11 Mn1 178.21(14) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C10 1.8251(17) .
Mn1 C8 1.8296(16) .
Mn1 C9 1.8477(17) .
Mn1 C11 1.8748(17) .
Mn1 S1 2.3834(4) .
Mn1 S1 2.3901(4) 2_655
Cl1 C5 1.7441(16) .
S1 C1 1.8377(16) .
S1 Mn1 2.3900(4) 2_655
O1 C8 1.141(2) .
O2 C9 1.138(2) .
O3 C10 1.140(2) .
O4 C11 1.134(2) .
C1 C2 1.503(2) .
C1 H1B 0.97(2) .
C1 H1A 0.96(2) .
C2 C7 1.389(2) .
C2 C3 1.399(2) .
C3 C4 1.388(2) .
C3 H3 0.92(2) .
C4 C5 1.386(2) .
C4 H4 0.99(2) .
C5 C6 1.383(2) .
C6 C7 1.394(2) .
C6 H6 0.97(2) .
C7 H7 0.98(2) .
