#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:34:10 +0100 (vie 25 de mar de 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005028.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_7005028
loop_
_publ_author_name
'Jiang, Shi'
'Liu, Jianhui'
'Shi, Yu'
'Wang, Zhen'
'Akermark, Björn'
'Sun, Licheng'
_publ_section_title
;
 Fe-S complexes containing five-membered heterocycles: novel models for
 the active site of hydrogenases with unusual low reduction potential.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              896
_journal_page_last               902
_journal_paper_doi               10.1039/b615037c
_journal_year                    2007
_chemical_formula_moiety         'C13 H9 Fe2 N O6 S3'
_chemical_formula_sum            'C13 H9 Fe2 N O6 S3'
_chemical_formula_weight         483.09
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.1030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.2878(17)
_cell_length_b                   7.5720(5)
_cell_length_c                   22.6997(15)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.85
_cell_volume                     3721.7(4)
_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 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11269
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  0.9066
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.098
_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     226
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0427
_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)+(0.0875P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                3514
_reflns_number_total             4356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615037c.txt
_cod_data_source_block           thiophene
_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_sg_symbol_H-M      C2/c
_cod_database_code               7005028
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.66347(2) 0.12891(6) 0.33920(2) 0.04488(15) Uani 1 1 d . . .
Fe2 Fe 0.695375(19) 0.43084(5) 0.32317(2) 0.04017(15) Uani 1 1 d . . .
S1 S 0.68368(3) 0.19711(10) 0.25628(4) 0.0452(2) Uani 1 1 d . . .
S2 S 0.59957(3) 0.36307(10) 0.29874(4) 0.04339(19) Uani 1 1 d . . .
S3 S 0.52445(6) 0.7593(2) 0.08747(8) 0.1030(4) Uani 1 1 d . . .
N N 0.57468(13) 0.3673(4) 0.16488(13) 0.0483(6) Uani 1 1 d . . .
O1 O 0.57320(16) -0.1609(4) 0.2815(2) 0.0942(10) Uani 1 1 d . . .
O2 O 0.66999(18) 0.1752(5) 0.47097(16) 0.0980(11) Uani 1 1 d . . .
O3 O 0.77950(15) -0.0711(5) 0.40075(19) 0.0965(10) Uani 1 1 d . . .
O4 O 0.71084(16) 0.6189(4) 0.44343(16) 0.0856(9) Uani 1 1 d . . .
O5 O 0.83014(12) 0.4033(4) 0.39168(15) 0.0777(8) Uani 1 1 d . . .
O6 O 0.67315(13) 0.7314(4) 0.23036(15) 0.0729(7) Uani 1 1 d . . .
C1 C 0.60841(17) -0.0511(5) 0.3035(2) 0.0612(9) Uani 1 1 d . . .
C2 C 0.66686(19) 0.1543(5) 0.4195(2) 0.0624(9) Uani 1 1 d . . .
C3 C 0.73431(17) 0.0073(5) 0.37832(19) 0.0634(9) Uani 1 1 d . . .
C4 C 0.70473(17) 0.5470(5) 0.39633(18) 0.0550(8) Uani 1 1 d . . .
C5 C 0.77770(17) 0.4119(5) 0.36380(17) 0.0534(8) Uani 1 1 d . . .
C6 C 0.68155(16) 0.6135(5) 0.26541(18) 0.0509(7) Uani 1 1 d . . .
C7 C 0.61331(15) 0.2187(5) 0.17254(16) 0.0541(8) Uani 1 1 d . . .
H7A H 0.6246 0.2273 0.1378 0.065 Uiso 1 1 calc R . .
H7B H 0.5892 0.1116 0.1634 0.065 Uiso 1 1 calc R . .
C8 C 0.54657(14) 0.3484(5) 0.20590(16) 0.0523(8) Uani 1 1 d . . .
H8A H 0.5258 0.2349 0.1955 0.063 Uiso 1 1 calc R . .
H8B H 0.5153 0.4391 0.1923 0.063 Uiso 1 1 calc R . .
C9 C 0.52676(19) 0.3906(5) 0.09167(18) 0.0636(9) Uani 1 1 d . . .
H9A H 0.4980 0.2925 0.0775 0.076 Uiso 1 1 calc R . .
H9B H 0.5463 0.3862 0.0645 0.076 Uiso 1 1 calc R . .
C10 C 0.49154(17) 0.5581(5) 0.07628(17) 0.0579(8) Uani 1 1 d . . .
C11 C 0.42582(14) 0.5676(5) 0.04495(17) 0.0510(7) Uani 1 1 d . . .
H11A H 0.3990 0.4728 0.0343 0.061 Uiso 1 1 calc R . .
C12 C 0.4090(2) 0.7531(6) 0.0329(3) 0.0825(12) Uani 1 1 d . . .
H12A H 0.3685 0.7927 0.0127 0.099 Uiso 1 1 calc R . .
C13 C 0.4570(3) 0.8614(7) 0.0534(3) 0.1013(17) Uani 1 1 d . . .
H13A H 0.4529 0.9835 0.0490 0.122 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'
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'
Fe Fe 0.3463 0.8444 '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
C3 Fe1 C2 92.34(18) . . ?
C3 Fe1 C1 100.13(17) . . ?
C2 Fe1 C1 99.05(18) . . ?
C3 Fe1 S1 86.07(13) . . ?
C2 Fe1 S1 156.17(13) . . ?
C1 Fe1 S1 104.64(13) . . ?
C3 Fe1 S2 158.68(13) . . ?
C2 Fe1 S2 88.71(12) . . ?
C1 Fe1 S2 100.73(12) . . ?
S1 Fe1 S2 84.45(3) . . ?
C3 Fe1 Fe2 103.06(13) . . ?
C2 Fe1 Fe2 101.51(13) . . ?
C1 Fe1 Fe2 148.13(12) . . ?
S1 Fe1 Fe2 56.05(2) . . ?
S2 Fe1 Fe2 55.99(2) . . ?
C4 Fe2 C5 90.02(16) . . ?
C4 Fe2 C6 100.41(15) . . ?
C5 Fe2 C6 99.90(15) . . ?
C4 Fe2 S2 87.13(12) . . ?
C5 Fe2 S2 157.63(12) . . ?
C6 Fe2 S2 102.44(11) . . ?
C4 Fe2 S1 157.55(12) . . ?
C5 Fe2 S1 89.83(11) . . ?
C6 Fe2 S1 101.73(11) . . ?
S2 Fe2 S1 84.53(3) . . ?
C4 Fe2 Fe1 102.23(11) . . ?
C5 Fe2 Fe1 103.11(11) . . ?
C6 Fe2 Fe1 147.49(11) . . ?
S2 Fe2 Fe1 56.10(2) . . ?
S1 Fe2 Fe1 56.07(2) . . ?
C7 S1 Fe2 110.56(11) . . ?
C7 S1 Fe1 111.85(11) . . ?
Fe2 S1 Fe1 67.88(2) . . ?
C8 S2 Fe2 110.72(10) . . ?
C8 S2 Fe1 111.55(12) . . ?
Fe2 S2 Fe1 67.92(3) . . ?
C13 S3 C10 92.4(2) . . ?
C7 N C8 112.0(3) . . ?
C7 N C9 109.9(3) . . ?
C8 N C9 110.3(3) . . ?
O1 C1 Fe1 178.5(4) . . ?
O2 C2 Fe1 177.9(4) . . ?
O3 C3 Fe1 177.1(4) . . ?
O4 C4 Fe2 179.1(3) . . ?
O5 C5 Fe2 177.4(3) . . ?
O6 C6 Fe2 178.3(3) . . ?
N C7 S1 115.6(2) . . ?
N C8 S2 115.3(2) . . ?
N C9 C10 114.2(3) . . ?
C11 C10 C9 124.1(3) . . ?
C11 C10 S3 112.6(3) . . ?
C9 C10 S3 123.1(3) . . ?
C10 C11 C12 107.1(3) . . ?
C13 C12 C11 113.8(4) . . ?
C12 C13 S3 114.1(4) . . ?
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 C3 1.789(4) . ?
Fe1 C2 1.791(4) . ?
Fe1 C1 1.813(4) . ?
Fe1 S1 2.2504(9) . ?
Fe1 S2 2.2505(9) . ?
Fe1 Fe2 2.5126(6) . ?
Fe2 C4 1.784(3) . ?
Fe2 C5 1.795(4) . ?
Fe2 C6 1.811(4) . ?
Fe2 S2 2.2476(8) . ?
Fe2 S1 2.2498(8) . ?
S1 C7 1.820(3) . ?
S2 C8 1.825(3) . ?
S3 C13 1.656(6) . ?
S3 C10 1.692(4) . ?
N C7 1.441(4) . ?
N C8 1.441(4) . ?
N C9 1.477(4) . ?
O1 C1 1.129(5) . ?
O2 C2 1.140(4) . ?
O3 C3 1.147(5) . ?
O4 C4 1.137(4) . ?
O5 C5 1.138(4) . ?
O6 C6 1.140(4) . ?
C9 C10 1.484(5) . ?
C10 C11 1.432(5) . ?
C11 C12 1.452(6) . ?
C12 C13 1.334(7) . ?
