#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005096.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_7005096
loop_
_publ_author_name
'Duan, Lele'
'Wang, Mei'
'Li, Ping'
'Na, Yong'
'Wang, Ning'
'Sun, Licheng'
_publ_section_title
;
 Carbene-pyridine chelating 2Fe2S hydrogenase model complexes as highly
 active catalysts for the electrochemical reduction of protons from
 weak acid (HOAc).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1277
_journal_page_last               1283
_journal_paper_doi               10.1039/b616645h
_journal_year                    2007
_chemical_formula_moiety         'C22 H20 Fe2 N4 O4 S2'
_chemical_formula_sum            'C22 H20 Fe2 N4 O4 S2'
_chemical_formula_weight         580.24
_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_date             'Oct 31 18:25:00 2006'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.748(5)
_cell_angle_beta                 97.211(4)
_cell_angle_gamma                103.396(5)
_cell_formula_units_Z            2
_cell_length_a                   9.285(4)
_cell_length_b                   10.784(4)
_cell_length_c                   12.913(5)
_cell_measurement_reflns_used    2371
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      17.80
_cell_measurement_theta_min      3.05
_cell_volume                     1185.8(8)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6370
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.5336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0388
_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)+(0.0525P)²+0.2718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                3570
_reflns_number_total             4548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b616645h.txt
_cod_data_source_block           Py580
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      'P-1 '
_cod_database_code               7005096
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.77936(5) 0.99646(5) 0.37030(4) 0.03098(14) Uani 1 1 d . . .
Fe2 Fe 0.60925(5) 0.86429(4) 0.18161(3) 0.02814(13) Uani 1 1 d . . .
S1 S 0.72202(9) 1.08668(8) 0.23487(7) 0.03321(19) Uani 1 1 d . . .
S2 S 0.52543(9) 0.90563(8) 0.33711(7) 0.0339(2) Uani 1 1 d . . .
N1 N 0.7529(3) 0.8400(3) 0.0758(2) 0.0349(6) Uani 1 1 d . . .
N2 N 0.6890(3) 0.6146(3) 0.1557(2) 0.0382(7) Uani 1 1 d . . .
N3 N 0.4550(3) 0.5754(3) 0.1645(2) 0.0391(7) Uani 1 1 d . . .
N4 N 0.0877(4) 0.4957(3) 0.2390(3) 0.0545(8) Uani 1 1 d . . .
O1 O 0.8604(4) 1.2122(3) 0.5813(2) 0.0712(9) Uani 1 1 d . . .
O2 O 1.0734(3) 1.0324(4) 0.3074(2) 0.0693(9) Uani 1 1 d . . .
O3 O 0.7863(3) 0.7614(3) 0.4388(3) 0.0661(8) Uani 1 1 d . . .
O4 O 0.3354(3) 0.8225(3) 0.0265(2) 0.0616(8) Uani 1 1 d . . .
C1 C 0.8246(4) 1.1307(4) 0.4985(3) 0.0415(8) Uani 1 1 d . . .
C2 C 0.9589(4) 1.0181(4) 0.3347(3) 0.0415(8) Uani 1 1 d . . .
C3 C 0.7872(4) 0.8553(4) 0.4134(3) 0.0410(8) Uani 1 1 d . . .
C4 C 0.4477(4) 0.8390(3) 0.0865(3) 0.0363(7) Uani 1 1 d . . .
C6 C 0.5911(5) 1.1879(4) 0.2693(3) 0.0528(10) Uani 1 1 d U . .
H6A H 0.6484 1.2816 0.2920 0.063 Uiso 1 1 calc R . .
H6B H 0.5188 1.1715 0.2026 0.063 Uiso 1 1 calc R . .
C7 C 0.5058(6) 1.1676(5) 0.3545(5) 0.0815(15) Uani 1 1 d U . .
H7A H 0.5762 1.2082 0.4246 0.098 Uiso 1 1 calc R . .
H7B H 0.4327 1.2189 0.3549 0.098 Uiso 1 1 calc R . .
C8 C 0.4251(4) 1.0341(4) 0.3515(3) 0.0522(10) Uani 1 1 d . . .
H8A H 0.3386 1.0014 0.2911 0.063 Uiso 1 1 calc R . .
H8B H 0.3862 1.0422 0.4186 0.063 Uiso 1 1 calc R . .
C9 C 0.7527(4) 0.9022(3) -0.0016(3) 0.0398(8) Uani 1 1 d . . .
H9A H 0.6892 0.9574 -0.0021 0.048 Uiso 1 1 calc R . .
C10 C 0.8400(5) 0.8894(4) -0.0797(3) 0.0530(10) Uani 1 1 d . . .
H10A H 0.8338 0.9335 -0.1320 0.064 Uiso 1 1 calc R . .
C11 C 0.9367(5) 0.8107(4) -0.0796(3) 0.0582(11) Uani 1 1 d . . .
H11A H 0.9986 0.8014 -0.1309 0.070 Uiso 1 1 calc R . .
C12 C 0.9395(4) 0.7460(4) -0.0018(3) 0.0516(10) Uani 1 1 d . . .
H12A H 1.0040 0.6919 0.0000 0.062 Uiso 1 1 calc R . .
C13 C 0.8466(4) 0.7607(3) 0.0743(3) 0.0387(8) Uani 1 1 d . . .
C14 C 0.8434(4) 0.6867(4) 0.1579(3) 0.0441(9) Uani 1 1 d . . .
H14A H 0.9034 0.6237 0.1424 0.053 Uiso 1 1 calc R . .
H14B H 0.8876 0.7500 0.2305 0.053 Uiso 1 1 calc R . .
C5 C 0.5784(4) 0.6769(3) 0.1710(3) 0.0328(7) Uani 1 1 d . . .
C15 C 0.6344(5) 0.4777(4) 0.1369(3) 0.0502(10) Uani 1 1 d . . .
H15A H 0.6889 0.4148 0.1233 0.060 Uiso 1 1 calc R . .
C16 C 0.4892(5) 0.4538(4) 0.1422(3) 0.0512(10) Uani 1 1 d . . .
H16A H 0.4227 0.3707 0.1327 0.061 Uiso 1 1 calc R . .
C17 C 0.3037(4) 0.5892(4) 0.1734(3) 0.0454(9) Uani 1 1 d . . .
H17A H 0.2367 0.5438 0.1023 0.054 Uiso 1 1 calc R . .
H17B H 0.3078 0.6835 0.1923 0.054 Uiso 1 1 calc R . .
C18 C 0.2380(4) 0.5327(3) 0.2579(3) 0.0439(8) Uani 1 1 d . . .
C19 C 0.3267(5) 0.5235(5) 0.3477(4) 0.0660(12) Uani 1 1 d . . .
H19A H 0.4315 0.5536 0.3594 0.079 Uiso 1 1 calc R . .
C20 C 0.2578(7) 0.4689(6) 0.4203(4) 0.0819(15) Uani 1 1 d . . .
H20A H 0.3149 0.4609 0.4814 0.098 Uiso 1 1 calc R . .
C21 C 0.1029(7) 0.4268(5) 0.3998(5) 0.0811(16) Uani 1 1 d . . .
H21A H 0.0530 0.3871 0.4457 0.097 Uiso 1 1 calc R . .
C22 C 0.0234(6) 0.4439(5) 0.3115(5) 0.0737(14) Uani 1 1 d . . .
H22A H -0.0815 0.4183 0.3004 0.088 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
C2 Fe1 C3 94.48(16) . . ?
C2 Fe1 C1 99.97(17) . . ?
C3 Fe1 C1 102.80(16) . . ?
C2 Fe1 S2 153.91(12) . . ?
C3 Fe1 S2 84.20(12) . . ?
C1 Fe1 S2 105.74(11) . . ?
C2 Fe1 S1 84.81(11) . . ?
C3 Fe1 S1 150.32(12) . . ?
C1 Fe1 S1 106.55(12) . . ?
S2 Fe1 S1 83.75(3) . . ?
C2 Fe1 Fe2 100.36(12) . . ?
C3 Fe1 Fe2 96.23(12) . . ?
C1 Fe1 Fe2 150.83(11) . . ?
S2 Fe1 Fe2 54.13(3) . . ?
S1 Fe1 Fe2 55.06(3) . . ?
C4 Fe2 C5 95.56(14) . . ?
C4 Fe2 N1 98.13(14) . . ?
C5 Fe2 N1 87.75(12) . . ?
C4 Fe2 S2 101.41(11) . . ?
C5 Fe2 S2 91.47(9) . . ?
N1 Fe2 S2 160.43(8) . . ?
C4 Fe2 S1 105.28(11) . . ?
C5 Fe2 S1 159.12(10) . . ?
N1 Fe2 S1 88.07(8) . . ?
S2 Fe2 S1 85.72(3) . . ?
C4 Fe2 Fe1 148.82(11) . . ?
C5 Fe2 Fe1 105.50(10) . . ?
N1 Fe2 Fe1 105.30(8) . . ?
S2 Fe2 Fe1 56.15(4) . . ?
S1 Fe2 Fe1 56.18(3) . . ?
C6 S1 Fe2 113.03(14) . . ?
C6 S1 Fe1 111.09(13) . . ?
Fe2 S1 Fe1 68.76(3) . . ?
C8 S2 Fe2 112.40(13) . . ?
C8 S2 Fe1 111.55(14) . . ?
Fe2 S2 Fe1 69.71(3) . . ?
C9 N1 C13 116.5(3) . . ?
C9 N1 Fe2 118.9(2) . . ?
C13 N1 Fe2 124.5(2) . . ?
C5 N2 C15 111.4(3) . . ?
C5 N2 C14 122.4(3) . . ?
C15 N2 C14 126.2(3) . . ?
C5 N3 C16 111.0(3) . . ?
C5 N3 C17 125.5(3) . . ?
C16 N3 C17 123.4(3) . . ?
C18 N4 C22 116.6(4) . . ?
O1 C1 Fe1 175.6(3) . . ?
O2 C2 Fe1 177.2(3) . . ?
O3 C3 Fe1 177.2(3) . . ?
O4 C4 Fe2 176.9(3) . . ?
C7 C6 S1 118.0(3) . . ?
C7 C6 H6A 107.8 . . ?
S1 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
S1 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7A 107.1 . . ?
C6 C7 H7A 107.1 . . ?
C8 C7 H7B 107.1 . . ?
C6 C7 H7B 107.1 . . ?
H7A C7 H7B 106.8 . . ?
C7 C8 S2 118.9(3) . . ?
C7 C8 H8A 107.6 . . ?
S2 C8 H8A 107.6 . . ?
C7 C8 H8B 107.6 . . ?
S2 C8 H8B 107.6 . . ?
H8A C8 H8B 107.0 . . ?
N1 C9 C10 124.1(3) . . ?
N1 C9 H9A 117.9 . . ?
C10 C9 H9A 117.9 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 H11A 121.0 . . ?
C10 C11 H11A 121.0 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
N1 C13 C12 121.7(3) . . ?
N1 C13 C14 116.9(3) . . ?
C12 C13 C14 121.4(3) . . ?
N2 C14 C13 110.8(3) . . ?
N2 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N2 C5 N3 103.5(3) . . ?
N2 C5 Fe2 122.2(2) . . ?
N3 C5 Fe2 133.9(2) . . ?
C16 C15 N2 106.8(3) . . ?
C16 C15 H15A 126.6 . . ?
N2 C15 H15A 126.6 . . ?
C15 C16 N3 107.3(3) . . ?
C15 C16 H16A 126.3 . . ?
N3 C16 H16A 126.3 . . ?
N3 C17 C18 113.7(3) . . ?
N3 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N3 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
N4 C18 C19 123.2(4) . . ?
N4 C18 C17 114.2(3) . . ?
C19 C18 C17 122.6(4) . . ?
C18 C19 C20 119.0(5) . . ?
C18 C19 H19A 120.5 . . ?
C20 C19 H19A 120.5 . . ?
C21 C20 C19 118.3(5) . . ?
C21 C20 H20A 120.9 . . ?
C19 C20 H20A 120.9 . . ?
C22 C21 C20 119.1(4) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
N4 C22 C21 123.8(5) . . ?
N4 C22 H22A 118.1 . . ?
C21 C22 H22A 118.1 . . ?
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 1.765(4) . ?
Fe1 C3 1.770(4) . ?
Fe1 C1 1.804(4) . ?
Fe1 S2 2.2693(12) . ?
Fe1 S1 2.2844(11) . ?
Fe1 Fe2 2.5629(9) . ?
Fe2 C4 1.732(4) . ?
Fe2 C5 1.938(3) . ?
Fe2 N1 2.035(3) . ?
Fe2 S2 2.2143(11) . ?
Fe2 S1 2.2542(12) . ?
S1 C6 1.831(4) . ?
S2 C8 1.823(4) . ?
N1 C9 1.346(4) . ?
N1 C13 1.352(4) . ?
N2 C5 1.359(4) . ?
N2 C15 1.387(4) . ?
N2 C14 1.456(4) . ?
N3 C5 1.365(4) . ?
N3 C16 1.384(4) . ?
N3 C17 1.462(5) . ?
N4 C18 1.330(5) . ?
N4 C22 1.347(6) . ?
O1 C1 1.136(4) . ?
O2 C2 1.152(4) . ?
O3 C3 1.146(4) . ?
O4 C4 1.164(4) . ?
C6 C7 1.468(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.449(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.368(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.371(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.371(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.388(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.505(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.326(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.513(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.376(6) . ?
C19 C20 1.383(6) . ?
C19 H19A 0.9300 . ?
C20 C21 1.371(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.358(7) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
