#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:27:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180040 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/34/7033431.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_7033431
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 Cl2 Mn2 O8 S2'
_chemical_formula_sum            'C20 H8 Cl2 Mn2 O8 S2'
_chemical_formula_weight         621.16
_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                66.959(2)
_cell_angle_beta                 66.175(2)
_cell_angle_gamma                65.853(1)
_cell_formula_units_Z            1
_cell_length_a                   8.2467(3)
_cell_length_b                   8.8721(3)
_cell_length_c                   9.5582(3)
_cell_measurement_temperature    133(2)
_cell_volume                     561.93(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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0150
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3755
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.594
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0246
_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)+(0.0105P)²+0.5440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                2451
_reflns_number_total             2554
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03567d2.cif
_cod_data_source_block           FO4602
_cod_depositor_comments
'Adding full bibliography for 7033427--7033440.cif.'
_cod_database_code               7033431
#BEGIN Tags that were not found in dictionaries:
_publcif_datablock.id            {68060863-b548-4890-ac00-efdfb2186993}
#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 0.62660(3) -0.22622(3) 1.03572(3) 0.01311(8) Uani 1 1 d
S1 S 0.60403(5) 0.02551(5) 0.81667(5) 0.01412(9) Uani 1 1 d
Cl1 Cl 1.33336(6) 0.24922(6) 0.43614(6) 0.02775(12) Uani 1 1 d
O1 O 0.33606(19) -0.28708(18) 0.96906(17) 0.0293(3) Uani 1 1 d
O2 O 0.65049(19) -0.53988(17) 1.30500(16) 0.0291(3) Uani 1 1 d
O3 O 0.92001(18) -0.46088(16) 0.84671(16) 0.0238(3) Uani 1 1 d
O4 O 0.90400(19) -0.14393(17) 1.10136(17) 0.0267(3) Uani 1 1 d
C1 C 0.8155(2) 0.0820(2) 0.71326(19) 0.0153(3) Uani 1 1 d
C2 C 0.8042(2) 0.2502(2) 0.6206(2) 0.0203(4) Uani 1 1 d
H2 H 0.691(3) 0.331(3) 0.614(3) 0.030(6) Uiso 1 1 d
C3 C 0.9631(3) 0.3006(2) 0.5322(2) 0.0220(4) Uani 1 1 d
H3 H 0.953(3) 0.416(3) 0.469(3) 0.037(6) Uiso 1 1 d
C4 C 1.1346(2) 0.1813(2) 0.5368(2) 0.0187(3) Uani 1 1 d
C5 C 1.1505(2) 0.0118(2) 0.6210(2) 0.0196(3) Uani 1 1 d
H5 H 1.268(3) -0.065(3) 0.618(3) 0.028(6) Uiso 1 1 d
C6 C 0.9901(2) -0.0372(2) 0.7089(2) 0.0184(3) Uani 1 1 d
H6 H 1.003(3) -0.156(3) 0.767(3) 0.030(6) Uiso 1 1 d
C7 C 0.4432(2) -0.2620(2) 0.9953(2) 0.0183(3) Uani 1 1 d
C8 C 0.6352(2) -0.4154(2) 1.2051(2) 0.0194(3) Uani 1 1 d
C9 C 0.8068(2) -0.3652(2) 0.9151(2) 0.0177(3) Uani 1 1 d
C10 C 0.7999(2) -0.1745(2) 1.0759(2) 0.0175(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
C9 Mn1 C8 87.10(7) .
C9 Mn1 C7 90.63(7) .
C8 Mn1 C7 91.98(8) .
C9 Mn1 C10 92.61(7) .
C8 Mn1 C10 90.53(8) .
C7 Mn1 C10 175.99(7) .
C9 Mn1 S1 94.39(5) .
C8 Mn1 S1 178.04(5) .
C7 Mn1 S1 86.74(5) .
C10 Mn1 S1 90.66(5) .
C9 Mn1 S1 176.02(5) 2_657
C8 Mn1 S1 96.33(5) 2_657
C7 Mn1 S1 91.26(5) 2_657
C10 Mn1 S1 85.36(5) 2_657
S1 Mn1 S1 82.219(16) 2_657
C1 S1 Mn1 114.03(6) .
C1 S1 Mn1 111.74(5) 2_657
Mn1 S1 Mn1 97.782(16) 2_657
C6 C1 C2 118.60(15) .
C6 C1 S1 123.14(13) .
C2 C1 S1 117.96(13) .
C3 C2 C1 120.92(16) .
C3 C2 H2 117.9(15) .
C1 C2 H2 121.1(15) .
C4 C3 C2 119.14(16) .
C4 C3 H3 120.9(15) .
C2 C3 H3 120.0(15) .
C5 C4 C3 121.21(16) .
C5 C4 Cl1 119.93(14) .
C3 C4 Cl1 118.85(13) .
C4 C5 C6 119.02(16) .
C4 C5 H5 118.9(14) .
C6 C5 H5 122.1(14) .
C5 C6 C1 120.95(16) .
C5 C6 H6 118.4(14) .
C1 C6 H6 120.6(14) .
O1 C7 Mn1 178.13(15) .
O2 C8 Mn1 175.49(16) .
O3 C9 Mn1 176.00(15) .
O4 C10 Mn1 179.46(16) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 C9 1.8135(17) .
Mn1 C8 1.8197(18) .
Mn1 C7 1.8703(18) .
Mn1 C10 1.8763(18) .
Mn1 S1 2.3918(5) .
Mn1 S1 2.4098(4) 2_657
S1 C1 1.7897(17) .
S1 Mn1 2.4097(4) 2_657
Cl1 C4 1.7478(17) .
O1 C7 1.130(2) .
O2 C8 1.143(2) .
O3 C9 1.145(2) .
O4 C10 1.131(2) .
C1 C6 1.391(2) .
C1 C2 1.393(2) .
C2 C3 1.386(2) .
C2 H2 0.93(2) .
C3 C4 1.383(3) .
C3 H3 0.96(2) .
C4 C5 1.380(2) .
C5 C6 1.390(2) .
C5 H5 0.93(2) .
C6 H6 0.97(2) .
