#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003414.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_7003414
loop_
_publ_author_name
'Yu, Ze'
'Wang, Mei'
'Li, Ping'
'Dong, Weibing'
'Wang, Fujun'
'Sun, Licheng'
_publ_section_title
;
 Diiron dithiolate complexes containing intra-ligand NH⋯S
 hydrogen bonds: [FeFe] hydrogenase active site models for the
 electrochemical proton reduction of HOAc with low overpotential
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              2400
_journal_page_last               2406
_journal_paper_doi               10.1039/b715990k
_journal_year                    2008
_chemical_formula_moiety         'C32 H18 F2 Fe2 N2 O8 S2'
_chemical_formula_sum            'C32 H18 F2 Fe2 N2 O8 S2'
_chemical_formula_weight         772.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Aug 15 14:01:24 2007'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.0900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3983(3)
_cell_length_b                   9.8861(2)
_cell_length_c                   24.0297(4)
_cell_measurement_reflns_used    8777
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.46
_cell_volume                     3165.06(11)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_detector       'Imaging Plate'
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39178
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.8505
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7384
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0448P)²+0.8519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                5460
_reflns_number_total             7384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715990k.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3165.06(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.12205(2) 0.90351(3) 0.201145(14) 0.03575(9) Uani 1 1 d . . .
Fe2 Fe 0.17418(2) 0.74287(3) 0.142211(14) 0.03582(9) Uani 1 1 d . . .
S1 S 0.28427(4) 0.87368(5) 0.22538(2) 0.03490(13) Uani 1 1 d . . .
S2 S 0.10537(4) 0.94936(5) 0.10352(3) 0.03580(13) Uani 1 1 d . . .
F1 F 0.64201(17) 0.7269(2) 0.05855(10) 0.1007(7) Uani 1 1 d . . .
F2 F 0.03658(15) 0.42422(17) -0.16277(10) 0.0900(6) Uani 1 1 d . . .
O1 O 0.14948(17) 1.1571(2) 0.27221(11) 0.0759(6) Uani 1 1 d . . .
O2 O -0.09695(15) 0.8950(2) 0.13689(11) 0.0769(6) Uani 1 1 d . . .
O3 O 0.11287(14) 0.6975(2) 0.28528(9) 0.0604(5) Uani 1 1 d . . .
O4 O 0.21939(15) 0.50417(18) 0.22396(9) 0.0613(5) Uani 1 1 d . . .
O5 O -0.01391(17) 0.6302(2) 0.03935(11) 0.0848(7) Uani 1 1 d . . .
O6 O 0.29787(15) 0.6608(3) 0.08706(9) 0.0786(7) Uani 1 1 d . . .
O7 O 0.46856(13) 0.50095(15) 0.22655(8) 0.0503(4) Uani 1 1 d . . .
O8 O 0.30385(14) 0.91698(19) -0.00408(10) 0.0661(5) Uani 1 1 d . . .
N1 N 0.46841(14) 0.72195(17) 0.24912(9) 0.0355(4) Uani 1 1 d D . .
H1 H 0.4798(16) 0.8026(12) 0.2415(10) 0.037(6) Uiso 1 1 d D . .
N2 N 0.16527(15) 0.95539(19) 0.00356(9) 0.0402(4) Uani 1 1 d D . .
H2 H 0.1079(11) 0.925(2) -0.0042(11) 0.044(7) Uiso 1 1 d D . .
C1 C 0.13858(19) 1.0595(3) 0.24499(12) 0.0464(6) Uani 1 1 d . . .
C2 C -0.0122(2) 0.8984(3) 0.16099(12) 0.0482(6) Uani 1 1 d . . .
C3 C 0.12071(17) 0.7786(2) 0.25476(11) 0.0428(5) Uani 1 1 d . . .
C4 C 0.20185(18) 0.5967(2) 0.19213(12) 0.0439(5) Uani 1 1 d . . .
C5 C 0.0586(2) 0.6720(3) 0.07980(13) 0.0533(6) Uani 1 1 d . . .
C6 C 0.25003(19) 0.6960(3) 0.10777(11) 0.0479(6) Uani 1 1 d . . .
C7 C 0.36169(16) 0.7733(2) 0.29494(10) 0.0354(5) Uani 1 1 d . . .
C8 C 0.34689(17) 0.7660(2) 0.34734(11) 0.0443(5) Uani 1 1 d . . .
H8A H 0.2949 0.8150 0.3468 0.053 Uiso 1 1 calc R . .
C9 C 0.40816(19) 0.6873(3) 0.40019(11) 0.0523(6) Uani 1 1 d . . .
H9A H 0.3970 0.6830 0.4348 0.063 Uiso 1 1 calc R . .
C10 C 0.4856(2) 0.6152(3) 0.40168(12) 0.0522(6) Uani 1 1 d . . .
H10A H 0.5257 0.5601 0.4367 0.063 Uiso 1 1 calc R . .
C11 C 0.50373(18) 0.6247(2) 0.35134(11) 0.0435(5) Uani 1 1 d . . .
H11A H 0.5572 0.5775 0.3530 0.052 Uiso 1 1 calc R . .
C12 C 0.44307(16) 0.7041(2) 0.29815(10) 0.0347(5) Uani 1 1 d . . .
C13 C 0.48722(16) 0.6185(2) 0.22005(10) 0.0366(5) Uani 1 1 d . . .
C14 C 0.52971(17) 0.6531(2) 0.17805(11) 0.0380(5) Uani 1 1 d . . .
C15 C 0.5185(2) 0.5588(3) 0.13234(12) 0.0499(6) Uani 1 1 d . . .
H15A H 0.4855 0.4777 0.1289 0.060 Uiso 1 1 calc R . .
C16 C 0.5560(2) 0.5844(3) 0.09169(13) 0.0642(8) Uani 1 1 d . . .
H16A H 0.5485 0.5215 0.0608 0.077 Uiso 1 1 calc R . .
C17 C 0.6040(2) 0.7034(3) 0.09802(14) 0.0643(8) Uani 1 1 d . . .
C18 C 0.6183(2) 0.7986(3) 0.14283(15) 0.0629(8) Uani 1 1 d . . .
H18A H 0.6528 0.8782 0.1463 0.075 Uiso 1 1 calc R . .
C19 C 0.57990(19) 0.7732(2) 0.18295(13) 0.0495(6) Uani 1 1 d . . .
H19A H 0.5878 0.8371 0.2135 0.059 Uiso 1 1 calc R . .
C20 C 0.18502(16) 1.0739(2) 0.09795(10) 0.0361(5) Uani 1 1 d . . .
C21 C 0.22032(18) 1.1852(2) 0.13853(11) 0.0459(6) Uani 1 1 d . . .
H21A H 0.2119 1.1891 0.1742 0.055 Uiso 1 1 calc R . .
C22 C 0.26768(19) 1.2899(2) 0.12654(13) 0.0521(6) Uani 1 1 d . . .
H22A H 0.2915 1.3637 0.1542 0.063 Uiso 1 1 calc R . .
C23 C 0.27975(19) 1.2850(2) 0.07352(13) 0.0516(6) Uani 1 1 d . . .
H23A H 0.3100 1.3570 0.0648 0.062 Uiso 1 1 calc R . .
C24 C 0.24746(18) 1.1744(2) 0.03335(12) 0.0474(6) Uani 1 1 d . . .
H24A H 0.2573 1.1709 -0.0018 0.057 Uiso 1 1 calc R . .
C25 C 0.20036(16) 1.0683(2) 0.04525(10) 0.0372(5) Uani 1 1 d . . .
C26 C 0.21945(18) 0.8861(2) -0.01767(11) 0.0424(5) Uani 1 1 d . . .
C27 C 0.16815(18) 0.7649(2) -0.05756(10) 0.0396(5) Uani 1 1 d . . .
C28 C 0.06490(19) 0.7545(2) -0.09447(12) 0.0489(6) Uani 1 1 d . . .
H28A H 0.0250 0.8255 -0.0948 0.059 Uiso 1 1 calc R . .
C29 C 0.0201(2) 0.6407(3) -0.13079(14) 0.0617(7) Uani 1 1 d . . .
H29A H -0.0493 0.6347 -0.1564 0.074 Uiso 1 1 calc R . .
C30 C 0.0807(2) 0.5374(3) -0.12805(14) 0.0576(7) Uani 1 1 d . . .
C31 C 0.1822(2) 0.5414(3) -0.09197(13) 0.0564(7) Uani 1 1 d . . .
H31A H 0.2210 0.4682 -0.0909 0.068 Uiso 1 1 calc R . .
C32 C 0.22628(19) 0.6568(2) -0.05696(12) 0.0478(6) Uani 1 1 d . . .
H32A H 0.2959 0.6624 -0.0326 0.057 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
C2 Fe1 C3 86.65(11) . . ?
C2 Fe1 C1 97.19(11) . . ?
C3 Fe1 C1 102.55(10) . . ?
C2 Fe1 S2 86.95(8) . . ?
C3 Fe1 S2 147.46(8) . . ?
C1 Fe1 S2 109.90(8) . . ?
C2 Fe1 S1 162.56(8) . . ?
C3 Fe1 S1 97.66(8) . . ?
C1 Fe1 S1 98.33(8) . . ?
S2 Fe1 S1 80.33(2) . . ?
C2 Fe1 Fe2 106.68(8) . . ?
C3 Fe1 Fe2 95.27(7) . . ?
C1 Fe1 Fe2 150.95(7) . . ?
S2 Fe1 Fe2 56.443(16) . . ?
S1 Fe1 Fe2 56.219(16) . . ?
C4 Fe2 C5 92.77(11) . . ?
C4 Fe2 C6 96.28(11) . . ?
C5 Fe2 C6 96.62(12) . . ?
C4 Fe2 S1 92.76(8) . . ?
C5 Fe2 S1 161.35(9) . . ?
C6 Fe2 S1 100.46(8) . . ?
C4 Fe2 S2 154.92(8) . . ?
C5 Fe2 S2 86.86(8) . . ?
C6 Fe2 S2 108.68(8) . . ?
S1 Fe2 S2 80.65(2) . . ?
C4 Fe2 Fe1 99.71(7) . . ?
C5 Fe2 Fe1 104.73(9) . . ?
C6 Fe2 Fe1 152.52(9) . . ?
S1 Fe2 Fe1 56.748(16) . . ?
S2 Fe2 Fe1 56.473(16) . . ?
C7 S1 Fe2 111.13(7) . . ?
C7 S1 Fe1 116.20(7) . . ?
Fe2 S1 Fe1 67.034(19) . . ?
C20 S2 Fe2 116.89(7) . . ?
C20 S2 Fe1 119.15(7) . . ?
Fe2 S2 Fe1 67.084(18) . . ?
C13 N1 C12 123.56(17) . . ?
C13 N1 H1 118.4(15) . . ?
C12 N1 H1 117.5(15) . . ?
C26 N2 C25 125.1(2) . . ?
C26 N2 H2 119.9(16) . . ?
C25 N2 H2 114.5(16) . . ?
O1 C1 Fe1 179.4(2) . . ?
O2 C2 Fe1 178.5(2) . . ?
O3 C3 Fe1 175.0(2) . . ?
O4 C4 Fe2 179.8(2) . . ?
O5 C5 Fe2 178.0(3) . . ?
O6 C6 Fe2 176.9(2) . . ?
C8 C7 C12 118.4(2) . . ?
C8 C7 S1 122.69(17) . . ?
C12 C7 S1 118.86(16) . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C11 C12 C7 119.95(19) . . ?
C11 C12 N1 119.65(19) . . ?
C7 C12 N1 120.26(19) . . ?
O7 C13 N1 121.84(19) . . ?
O7 C13 C14 120.92(19) . . ?
N1 C13 C14 117.22(18) . . ?
C15 C14 C19 119.1(2) . . ?
C15 C14 C13 117.4(2) . . ?
C19 C14 C13 123.6(2) . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 H16A 120.8 . . ?
C15 C16 H16A 120.8 . . ?
C16 C17 F1 118.0(3) . . ?
C16 C17 C18 123.4(2) . . ?
F1 C17 C18 118.5(3) . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 H18A 121.0 . . ?
C19 C18 H18A 121.0 . . ?
C18 C19 C14 120.7(2) . . ?
C18 C19 H19A 119.7 . . ?
C14 C19 H19A 119.7 . . ?
C21 C20 C25 118.9(2) . . ?
C21 C20 S2 122.32(17) . . ?
C25 C20 S2 118.22(16) . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C20 120.0(2) . . ?
C24 C25 N2 120.37(19) . . ?
C20 C25 N2 119.60(19) . . ?
O8 C26 N2 123.3(2) . . ?
O8 C26 C27 121.9(2) . . ?
N2 C26 C27 114.8(2) . . ?
C28 C27 C32 118.5(2) . . ?
C28 C27 C26 122.8(2) . . ?
C32 C27 C26 118.7(2) . . ?
C29 C28 C27 121.1(2) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C30 C29 C28 117.9(3) . . ?
C30 C29 H29A 121.1 . . ?
C28 C29 H29A 121.1 . . ?
C31 C30 F2 118.6(3) . . ?
C31 C30 C29 123.4(2) . . ?
F2 C30 C29 118.0(3) . . ?
C30 C31 C32 118.2(2) . . ?
C30 C31 H31A 120.9 . . ?
C32 C31 H31A 120.9 . . ?
C31 C32 C27 120.9(2) . . ?
C31 C32 H32A 119.6 . . ?
C27 C32 H32A 119.6 . . ?
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
Fe1 C2 1.790(3) . ?
Fe1 C3 1.792(2) . ?
Fe1 C1 1.812(2) . ?
Fe1 S2 2.2738(6) . ?
Fe1 S1 2.2818(6) . ?
Fe1 Fe2 2.5123(4) . ?
Fe2 C4 1.787(3) . ?
Fe2 C5 1.797(3) . ?
Fe2 C6 1.798(2) . ?
Fe2 S1 2.2679(6) . ?
Fe2 S2 2.2730(6) . ?
S1 C7 1.789(2) . ?
S2 C20 1.790(2) . ?
F1 C17 1.362(3) . ?
F2 C30 1.357(3) . ?
O1 C1 1.130(3) . ?
O2 C2 1.132(3) . ?
O3 C3 1.133(3) . ?
O4 C4 1.135(3) . ?
O5 C5 1.129(3) . ?
O6 C6 1.131(3) . ?
O7 C13 1.226(3) . ?
O8 C26 1.210(3) . ?
N1 C13 1.349(3) . ?
N1 C12 1.426(3) . ?
N1 H1 0.856(10) . ?
N2 C26 1.361(3) . ?
N2 C25 1.414(3) . ?
N2 H2 0.860(10) . ?
C7 C8 1.389(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.381(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.374(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.374(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(3) . ?
C11 H11A 0.9300 . ?
C13 C14 1.492(3) . ?
C14 C15 1.384(3) . ?
C14 C19 1.389(3) . ?
C15 C16 1.385(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.356(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.362(4) . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.387(3) . ?
C20 C25 1.401(3) . ?
C21 C22 1.377(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.377(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.376(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.384(3) . ?
C24 H24A 0.9300 . ?
C26 C27 1.489(3) . ?
C27 C28 1.382(3) . ?
C27 C32 1.389(3) . ?
C28 C29 1.378(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.363(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.355(4) . ?
C31 C32 1.378(4) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
