#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:16:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180032 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/26/7032674.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_7032674
loop_
_publ_author_name
'Hou, Kaipeng'
'Fan, Wai Yip'
_publ_section_title
;
 Electrocatalytic proton reduction catalyzed by a dimanganese disulfide
 carbonyl complex containing a redox-active internal disulfide bond.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16977
_journal_page_last               16980
_journal_paper_doi               10.1039/c4dt02361g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C18 H8 Mn2 O6 S4'
_chemical_formula_weight         558.36
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 94.987(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5196(18)
_cell_length_b                   12.168(2)
_cell_length_c                   16.446(3)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.49
_cell_volume                     2097.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17431
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.085
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2012)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0333P)²+1.3571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4439
_reflns_number_total             4816
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02361g2.cif
_cod_data_source_block           E108
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032674.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2097.1(6)
_cod_database_code               7032674
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.440
_shelx_estimated_absorpt_t_max   0.736
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Mn1 Mn 0.45373(3) 0.24708(2) 1.08841(2) 0.01187(7) Uani 1 1 d . .
Mn2 Mn 0.23137(3) 0.16256(2) 0.93604(2) 0.01204(7) Uani 1 1 d . .
S1 S 0.36354(4) 0.40291(3) 1.02835(2) 0.01174(9) Uani 1 1 d . .
S2 S 0.23924(4) 0.18626(4) 1.08179(3) 0.01351(10) Uani 1 1 d . .
S3 S 0.28442(4) 0.34171(4) 0.90819(2) 0.01158(9) Uani 1 1 d . .
S4 S 0.45488(4) 0.14300(4) 0.96398(3) 0.01299(10) Uani 1 1 d . .
O1 O 0.43764(14) 0.34769(11) 1.25024(8) 0.0203(3) Uani 1 1 d . .
O2 O 0.71491(14) 0.32756(13) 1.06834(9) 0.0249(3) Uani 1 1 d . .
O3 O 0.55877(16) 0.05439(13) 1.18193(9) 0.0303(4) Uani 1 1 d . .
O4 O -0.04678(14) 0.20634(13) 0.92686(8) 0.0248(3) Uani 1 1 d . .
O5 O 0.23076(13) 0.12065(12) 0.75907(8) 0.0207(3) Uani 1 1 d . .
O6 O 0.19164(17) -0.07677(13) 0.95627(10) 0.0344(4) Uani 1 1 d . .
C1 C 0.21491(17) 0.41082(15) 1.07074(10) 0.0131(3) Uani 1 1 d . .
C2 C 0.15555(17) 0.51180(16) 1.07855(10) 0.0152(4) Uani 1 1 d . .
H2 H 0.1930 0.5773 1.0601 0.018 Uiso 1 1 calc R U
C3 C 0.04039(18) 0.51509(17) 1.11386(11) 0.0194(4) Uani 1 1 d . .
H3 H 0.0001 0.5837 1.1218 0.023 Uiso 1 1 calc R U
C4 C -0.01620(18) 0.41837(17) 1.13764(11) 0.0191(4) Uani 1 1 d . .
H4 H -0.0951 0.4216 1.1616 0.023 Uiso 1 1 calc R U
C5 C 0.04082(18) 0.31734(17) 1.12684(11) 0.0175(4) Uani 1 1 d . .
H5 H -0.0003 0.2516 1.1415 0.021 Uiso 1 1 calc R U
C6 C 0.15922(17) 0.31265(15) 1.09419(10) 0.0134(3) Uani 1 1 d . .
C7 C 0.43365(17) 0.32668(15) 0.86701(10) 0.0128(3) Uani 1 1 d . .
C8 C 0.47428(18) 0.40436(15) 0.81272(10) 0.0153(4) Uani 1 1 d . .
H8 H 0.4221 0.4657 0.7967 0.018 Uiso 1 1 calc R U
C9 C 0.59242(19) 0.39057(16) 0.78233(11) 0.0175(4) Uani 1 1 d . .
H9 H 0.6211 0.4420 0.7445 0.021 Uiso 1 1 calc R U
C10 C 0.66879(18) 0.30099(16) 0.80754(11) 0.0183(4) Uani 1 1 d . .
H10 H 0.7493 0.2918 0.7864 0.022 Uiso 1 1 calc R U
C11 C 0.62919(18) 0.22526(16) 0.86291(11) 0.0161(4) Uani 1 1 d . .
H11 H 0.6829 0.1655 0.8803 0.019 Uiso 1 1 calc R U
C12 C 0.51014(17) 0.23719(14) 0.89298(10) 0.0126(3) Uani 1 1 d . .
C13 C 0.44365(17) 0.31113(15) 1.18633(11) 0.0147(4) Uani 1 1 d . .
C14 C 0.61440(19) 0.29685(16) 1.07688(10) 0.0162(4) Uani 1 1 d . .
C15 C 0.51706(19) 0.12566(17) 1.14351(11) 0.0193(4) Uani 1 1 d . .
C16 C 0.06047(19) 0.18947(16) 0.92907(11) 0.0165(4) Uani 1 1 d . .
C17 C 0.23262(17) 0.13745(15) 0.82806(11) 0.0154(4) Uani 1 1 d . .
C18 C 0.20623(19) 0.01572(17) 0.95078(11) 0.0206(4) 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'
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
C13 Mn1 C14 94.39(8)
C13 Mn1 C15 87.34(8)
C14 Mn1 C15 91.08(9)
C13 Mn1 S1 88.46(6)
C14 Mn1 S1 91.90(6)
C15 Mn1 S1 175.03(6)
C13 Mn1 S2 92.66(6)
C14 Mn1 S2 171.32(6)
C15 Mn1 S2 94.30(7)
S1 Mn1 S2 83.24(2)
C13 Mn1 S4 173.22(6)
C14 Mn1 S4 90.75(6)
C15 Mn1 S4 88.15(6)
S1 Mn1 S4 95.79(2)
S2 Mn1 S4 82.631(18)
C17 Mn2 C16 93.45(8)
C17 Mn2 C18 88.77(8)
C16 Mn2 C18 91.76(9)
C17 Mn2 S3 86.67(6)
C16 Mn2 S3 94.14(6)
C18 Mn2 S3 172.74(7)
C17 Mn2 S4 94.70(6)
C16 Mn2 S4 171.23(6)
C18 Mn2 S4 91.65(7)
S3 Mn2 S4 83.118(18)
C17 Mn2 S2 176.27(6)
C16 Mn2 S2 89.39(6)
C18 Mn2 S2 88.74(6)
S3 Mn2 S2 95.541(18)
S4 Mn2 S2 82.605(18)
C1 S1 S3 95.39(6)
C1 S1 Mn1 102.77(6)
S3 S1 Mn1 102.44(2)
C6 S2 Mn1 100.58(6)
C6 S2 Mn2 104.05(6)
Mn1 S2 Mn2 91.909(18)
C7 S3 S1 95.70(6)
C7 S3 Mn2 102.48(6)
S1 S3 Mn2 102.71(2)
C12 S4 Mn2 100.62(6)
C12 S4 Mn1 104.27(6)
Mn2 S4 Mn1 91.937(18)
C2 C1 C6 121.82(17)
C2 C1 S1 120.29(14)
C6 C1 S1 117.88(14)
C3 C2 C1 118.66(18)
C3 C2 H2 120.7
C1 C2 H2 120.7
C2 C3 C4 120.24(18)
C2 C3 H3 119.9
C4 C3 H3 119.9
C5 C4 C3 120.93(18)
C5 C4 H4 119.5
C3 C4 H4 119.5
C4 C5 C6 119.65(18)
C4 C5 H5 120.2
C6 C5 H5 120.2
C1 C6 C5 118.60(17)
C1 C6 S2 119.63(14)
C5 C6 S2 121.77(14)
C8 C7 C12 121.58(17)
C8 C7 S3 120.42(14)
C12 C7 S3 117.96(13)
C9 C8 C7 118.86(17)
C9 C8 H8 120.6
C7 C8 H8 120.6
C8 C9 C10 119.82(17)
C8 C9 H9 120.1
C10 C9 H9 120.1
C11 C10 C9 121.11(18)
C11 C10 H10 119.4
C9 C10 H10 119.4
C10 C11 C12 119.68(17)
C10 C11 H11 120.2
C12 C11 H11 120.2
C11 C12 C7 118.93(16)
C11 C12 S4 121.57(14)
C7 C12 S4 119.50(14)
O1 C13 Mn1 177.13(16)
O2 C14 Mn1 178.88(16)
O3 C15 Mn1 175.60(18)
O4 C16 Mn2 178.22(16)
O5 C17 Mn2 178.53(17)
O6 C18 Mn2 176.80(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Mn1 C13 1.8005(19)
Mn1 C14 1.821(2)
Mn1 C15 1.828(2)
Mn1 S1 2.3038(6)
Mn1 S2 2.3682(6)
Mn1 S4 2.4074(6)
Mn2 C17 1.8032(19)
Mn2 C16 1.821(2)
Mn2 C18 1.825(2)
Mn2 S3 2.3059(6)
Mn2 S4 2.3682(6)
Mn2 S2 2.4085(7)
S1 C1 1.7690(19)
S1 S3 2.2061(7)
S2 C6 1.7734(19)
S3 C7 1.7724(19)
S4 C12 1.7700(18)
O1 C13 1.148(2)
O2 C14 1.141(2)
O3 C15 1.138(2)
O4 C16 1.144(2)
O5 C17 1.151(2)
O6 C18 1.140(3)
C1 C2 1.389(3)
C1 C6 1.399(3)
C2 C3 1.389(3)
C2 H2 0.9500
C3 C4 1.390(3)
C3 H3 0.9500
C4 C5 1.386(3)
C4 H4 0.9500
C5 C6 1.400(3)
C5 H5 0.9500
C7 C8 1.393(2)
C7 C12 1.398(2)
C8 C9 1.389(3)
C8 H8 0.9500
C9 C10 1.396(3)
C9 H9 0.9500
C10 C11 1.385(3)
C10 H10 0.9500
C11 C12 1.393(3)
C11 H11 0.9500
