#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:21:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179106 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/68/4306880.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_4306880
loop_
_publ_author_name
'Weiming Gao'
'Jesper Ekström'
'Jianhui Liu'
'Changneng Chen'
'Lars Eriksson'
'Linhong Weng'
'Björn Åkermark'
'Licheng Sun'
_publ_section_title
;
Binuclear Iron-Sulfur Complexes with Bidentate Phosphine Ligands as
Active Site Models of Fe-Hydrogenase and Their Catalytic Proton Reduction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1981
_journal_page_last               1991
_journal_paper_doi               10.1021/ic0610278
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C36 H35 Fe2 N O5 P2 S3'
_chemical_formula_weight         831.47
_chemical_name_systematic
; 
 ? 
;
_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                 96.909(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.776(7)
_cell_length_b                   13.903(6)
_cell_length_c                   33.670(13)
_cell_measurement_temperature    293(2)
_cell_volume                     7796(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            17065
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.7832
_exptl_absorpt_correction_T_min  0.7480
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0593
_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)+(0.0576P)²+3.9662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                4676
_reflns_number_total             8408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0610278si20060609_025223.cif
_cod_data_source_block           f40428c
_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        7796(5)
_cod_database_code               4306880
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 0.76608(4) -0.04787(4) 0.076962(16) 0.05432(19) Uani 1 1 d . . .
Fe2 Fe 0.87316(5) 0.02533(6) 0.04017(2) 0.0841(3) Uani 1 1 d . . .
S1 S 0.86284(7) 0.05180(9) 0.10522(3) 0.0660(3) Uani 1 1 d . . .
S2 S 0.74225(8) 0.07037(9) 0.03116(3) 0.0722(4) Uani 1 1 d . . .
P1 P 0.66773(6) -0.03978(7) 0.11531(3) 0.0459(2) Uani 1 1 d . . .
P2 P 0.79492(7) 0.02406(8) 0.23637(3) 0.0517(3) Uani 1 1 d . . .
S3 S 0.84283(10) 0.14828(9) 0.22729(4) 0.0871(4) Uani 1 1 d . . .
N1 N 0.7478(2) 0.1931(3) 0.09629(11) 0.0705(10) Uani 1 1 d . . .
C1 C 0.7190(3) -0.1269(4) 0.04078(13) 0.0774(15) Uani 1 1 d . . .
O1 O 0.6898(3) -0.1778(3) 0.01626(11) 0.1178(16) Uani 1 1 d . . .
C2 C 0.8198(3) -0.1414(3) 0.10304(14) 0.0660(12) Uani 1 1 d . . .
O2 O 0.8557(2) -0.2010(3) 0.12000(11) 0.0981(12) Uani 1 1 d . . .
C3 C 0.9602(4) -0.0442(5) 0.0567(2) 0.113(2) Uani 1 1 d . . .
O3 O 1.0157(3) -0.0873(4) 0.06734(16) 0.150(2) Uani 1 1 d . . .
C4 C 0.8574(4) -0.0386(5) -0.0057(2) 0.116(2) Uani 1 1 d . . .
O4 O 0.8463(4) -0.0820(4) -0.03455(15) 0.168(3) Uani 1 1 d . . .
C5 C 0.9204(4) 0.1330(6) 0.02501(19) 0.110(2) Uani 1 1 d . . .
O5 O 0.9491(4) 0.2028(4) 0.01645(18) 0.169(3) Uani 1 1 d . . .
C6 C 0.8304(3) 0.1745(3) 0.11102(14) 0.0733(13) Uani 1 1 d . . .
H6A H 0.8390 0.1910 0.1392 0.088 Uiso 1 1 calc R . .
H6B H 0.8640 0.2167 0.0972 0.088 Uiso 1 1 calc R . .
C7 C 0.7308(3) 0.1886(3) 0.05332(13) 0.0760(14) Uani 1 1 d . . .
H7A H 0.7661 0.2333 0.0418 0.091 Uiso 1 1 calc R . .
H7B H 0.6761 0.2102 0.0458 0.091 Uiso 1 1 calc R . .
C8 C 0.7196(4) 0.2848(4) 0.11234(18) 0.0976(18) Uani 1 1 d . . .
H8A H 0.7252 0.2799 0.1413 0.117 Uiso 1 1 calc R . .
H8B H 0.6627 0.2912 0.1032 0.117 Uiso 1 1 calc R . .
C9 C 0.7610(5) 0.3759(5) 0.1015(2) 0.136(3) Uani 1 1 d . . .
H9A H 0.8182 0.3710 0.1099 0.163 Uiso 1 1 calc R . .
H9B H 0.7530 0.3850 0.0727 0.163 Uiso 1 1 calc R . .
C10 C 0.7271(6) 0.4597(5) 0.1217(3) 0.178(4) Uani 1 1 d . . .
H10A H 0.6722 0.4694 0.1107 0.267 Uiso 1 1 calc R . .
H10B H 0.7577 0.5163 0.1175 0.267 Uiso 1 1 calc R . .
H10C H 0.7297 0.4471 0.1499 0.267 Uiso 1 1 calc R . .
C11 C 0.6958(2) 0.0190(3) 0.16387(10) 0.0484(9) Uani 1 1 d . . .
H11A H 0.7162 0.0829 0.1595 0.058 Uiso 1 1 calc R . .
H11B H 0.6485 0.0257 0.1776 0.058 Uiso 1 1 calc R . .
C12 C 0.7594(2) -0.0381(3) 0.19007(11) 0.0501(9) Uani 1 1 d . . .
H12A H 0.8046 -0.0501 0.1752 0.060 Uiso 1 1 calc R . .
H12B H 0.7372 -0.0999 0.1964 0.060 Uiso 1 1 calc R . .
C13 C 0.5774(2) 0.0236(3) 0.09439(12) 0.0579(11) Uani 1 1 d . . .
C14 C 0.5246(4) -0.0200(5) 0.06572(17) 0.113(2) Uani 1 1 d . . .
H14 H 0.5347 -0.0822 0.0574 0.135 Uiso 1 1 calc R . .
C15 C 0.4562(4) 0.0281(7) 0.0490(2) 0.151(4) Uani 1 1 d . . .
H15 H 0.4204 -0.0020 0.0297 0.182 Uiso 1 1 calc R . .
C16 C 0.4414(4) 0.1185(7) 0.0608(2) 0.149(4) Uani 1 1 d . . .
H16 H 0.3954 0.1505 0.0497 0.179 Uiso 1 1 calc R . .
C17 C 0.4929(4) 0.1622(5) 0.0883(2) 0.114(2) Uani 1 1 d . . .
H17 H 0.4825 0.2247 0.0961 0.136 Uiso 1 1 calc R . .
C18 C 0.5612(3) 0.1159(4) 0.10544(14) 0.0765(14) Uani 1 1 d . . .
H18 H 0.5965 0.1474 0.1246 0.092 Uiso 1 1 calc R . .
C19 C 0.6231(3) -0.1525(3) 0.13021(12) 0.0594(11) Uani 1 1 d . . .
C20 C 0.6395(4) -0.2396(4) 0.11460(19) 0.0956(17) Uani 1 1 d . . .
H20 H 0.6777 -0.2442 0.0968 0.115 Uiso 1 1 calc R . .
C21 C 0.6001(5) -0.3208(4) 0.1250(3) 0.130(3) Uani 1 1 d . . .
H21 H 0.6113 -0.3794 0.1136 0.156 Uiso 1 1 calc R . .
C22 C 0.5459(5) -0.3176(6) 0.1511(2) 0.123(3) Uani 1 1 d . . .
H22 H 0.5189 -0.3730 0.1572 0.148 Uiso 1 1 calc R . .
C23 C 0.5313(5) -0.2344(7) 0.1681(2) 0.143(3) Uani 1 1 d . . .
H23 H 0.4961 -0.2320 0.1874 0.172 Uiso 1 1 calc R . .
C24 C 0.5682(4) -0.1510(5) 0.15716(18) 0.113(2) Uani 1 1 d . . .
H24 H 0.5554 -0.0926 0.1684 0.136 Uiso 1 1 calc R . .
C25 C 0.8625(2) -0.0599(3) 0.26428(11) 0.0531(10) Uani 1 1 d . . .
C26 C 0.8446(3) -0.1554(4) 0.26676(15) 0.0896(17) Uani 1 1 d . . .
H26 H 0.7971 -0.1792 0.2532 0.108 Uiso 1 1 calc R . .
C27 C 0.8964(4) -0.2164(4) 0.28911(17) 0.111(2) Uani 1 1 d . . .
H27 H 0.8840 -0.2815 0.2902 0.133 Uiso 1 1 calc R . .
C28 C 0.9650(4) -0.1833(5) 0.30941(16) 0.0945(18) Uani 1 1 d . . .
H28 H 0.9992 -0.2253 0.3247 0.113 Uiso 1 1 calc R . .
C29 C 0.9841(3) -0.0892(5) 0.30756(16) 0.0948(18) Uani 1 1 d . . .
H29 H 1.0313 -0.0661 0.3217 0.114 Uiso 1 1 calc R . .
C30 C 0.9332(3) -0.0276(4) 0.28463(15) 0.0795(14) Uani 1 1 d . . .
H30 H 0.9470 0.0369 0.2829 0.095 Uiso 1 1 calc R . .
C31 C 0.7100(3) 0.0317(4) 0.26457(12) 0.0660(12) Uani 1 1 d . . .
C32 C 0.6547(4) -0.0395(5) 0.26409(17) 0.111(2) Uani 1 1 d . . .
H32 H 0.6593 -0.0936 0.2483 0.133 Uiso 1 1 calc R . .
C33 C 0.5917(5) -0.0326(8) 0.2867(2) 0.170(4) Uani 1 1 d . . .
H33 H 0.5536 -0.0814 0.2856 0.204 Uiso 1 1 calc R . .
C34 C 0.5852(5) 0.0436(10) 0.3100(3) 0.171(5) Uani 1 1 d . . .
H34 H 0.5427 0.0476 0.3253 0.205 Uiso 1 1 calc R . .
C35 C 0.6390(6) 0.1138(7) 0.3115(2) 0.148(4) Uani 1 1 d . . .
H35 H 0.6341 0.1662 0.3282 0.178 Uiso 1 1 calc R . .
C36 C 0.7031(4) 0.1106(4) 0.28839(17) 0.102(2) Uani 1 1 d . . .
H36 H 0.7399 0.1607 0.2892 0.123 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'
P P 0.1023 0.0942 '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
C1 Fe1 C2 92.5(2) . . ?
C1 Fe1 P1 97.58(18) . . ?
C2 Fe1 P1 96.86(15) . . ?
C1 Fe1 S1 156.58(18) . . ?
C2 Fe1 S1 86.80(17) . . ?
P1 Fe1 S1 105.74(5) . . ?
C1 Fe1 S2 87.35(16) . . ?
C2 Fe1 S2 156.81(15) . . ?
P1 Fe1 S2 106.14(5) . . ?
S1 Fe1 S2 84.27(5) . . ?
C1 Fe1 Fe2 101.50(18) . . ?
C2 Fe1 Fe2 101.06(16) . . ?
P1 Fe1 Fe2 153.07(4) . . ?
S1 Fe1 Fe2 55.89(4) . . ?
S2 Fe1 Fe2 56.44(4) . . ?
C4 Fe2 C3 91.8(3) . . ?
C4 Fe2 C5 101.3(3) . . ?
C3 Fe2 C5 99.6(3) . . ?
C4 Fe2 S1 155.4(2) . . ?
C3 Fe2 S1 86.6(2) . . ?
C5 Fe2 S1 103.2(2) . . ?
C4 Fe2 S2 88.9(2) . . ?
C3 Fe2 S2 159.2(2) . . ?
C5 Fe2 S2 100.6(2) . . ?
S1 Fe2 S2 84.16(5) . . ?
C4 Fe2 Fe1 100.7(2) . . ?
C3 Fe2 Fe1 103.5(2) . . ?
C5 Fe2 Fe1 147.4(2) . . ?
S1 Fe2 Fe1 56.17(4) . . ?
S2 Fe2 Fe1 55.98(4) . . ?
C6 S1 Fe2 108.61(16) . . ?
C6 S1 Fe1 114.51(17) . . ?
Fe2 S1 Fe1 67.94(5) . . ?
C7 S2 Fe1 113.28(15) . . ?
C7 S2 Fe2 109.97(18) . . ?
Fe1 S2 Fe2 67.57(4) . . ?
C13 P1 C19 99.9(2) . . ?
C13 P1 C11 103.99(18) . . ?
C19 P1 C11 101.90(19) . . ?
C13 P1 Fe1 116.25(14) . . ?
C19 P1 Fe1 118.26(16) . . ?
C11 P1 Fe1 114.30(14) . . ?
C31 P2 C25 104.44(19) . . ?
C31 P2 C12 106.3(2) . . ?
C25 P2 C12 104.97(18) . . ?
C31 P2 S3 113.39(18) . . ?
C25 P2 S3 114.17(15) . . ?
C12 P2 S3 112.72(15) . . ?
C6 N1 C7 113.9(4) . . ?
C6 N1 C8 111.4(4) . . ?
C7 N1 C8 111.7(4) . . ?
O1 C1 Fe1 177.9(6) . . ?
O2 C2 Fe1 178.9(5) . . ?
O3 C3 Fe2 179.3(9) . . ?
O4 C4 Fe2 177.9(7) . . ?
O5 C5 Fe2 177.6(7) . . ?
N1 C6 S1 114.9(3) . . ?
N1 C7 S2 115.6(3) . . ?
N1 C8 C9 117.1(5) . . ?
C10 C9 C8 109.4(7) . . ?
C12 C11 P1 111.7(3) . . ?
C11 C12 P2 112.5(3) . . ?
C14 C13 C18 118.2(4) . . ?
C14 C13 P1 119.7(4) . . ?
C18 C13 P1 122.0(3) . . ?
C13 C14 C15 120.4(6) . . ?
C16 C15 C14 120.1(6) . . ?
C17 C16 C15 120.1(6) . . ?
C16 C17 C18 120.9(6) . . ?
C13 C18 C17 120.3(5) . . ?
C20 C19 C24 117.0(5) . . ?
C20 C19 P1 123.1(4) . . ?
C24 C19 P1 119.9(4) . . ?
C19 C20 C21 120.4(6) . . ?
C22 C21 C20 121.7(7) . . ?
C23 C22 C21 119.2(7) . . ?
C22 C23 C24 120.2(7) . . ?
C19 C24 C23 121.4(6) . . ?
C26 C25 C30 118.1(4) . . ?
C26 C25 P2 122.0(3) . . ?
C30 C25 P2 119.9(4) . . ?
C25 C26 C27 120.4(5) . . ?
C28 C27 C26 120.8(6) . . ?
C27 C28 C29 120.1(5) . . ?
C28 C29 C30 119.5(5) . . ?
C25 C30 C29 121.1(5) . . ?
C32 C31 C36 118.9(5) . . ?
C32 C31 P2 122.2(4) . . ?
C36 C31 P2 118.8(5) . . ?
C31 C32 C33 120.9(6) . . ?
C34 C33 C32 120.3(9) . . ?
C35 C34 C33 120.2(9) . . ?
C34 C35 C36 121.4(8) . . ?
C31 C36 C35 118.3(7) . . ?
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 C1 1.756(6) . ?
Fe1 C2 1.756(5) . ?
Fe1 P1 2.2169(13) . ?
Fe1 S1 2.2557(15) . ?
Fe1 S2 2.2566(14) . ?
Fe1 Fe2 2.5165(12) . ?
Fe2 C4 1.774(8) . ?
Fe2 C3 1.784(7) . ?
Fe2 C5 1.797(8) . ?
Fe2 S1 2.2481(16) . ?
Fe2 S2 2.2688(17) . ?
S1 C6 1.809(5) . ?
S2 C7 1.824(5) . ?
P1 C13 1.819(4) . ?
P1 C19 1.833(5) . ?
P1 C11 1.838(4) . ?
P2 C31 1.807(5) . ?
P2 C25 1.810(4) . ?
P2 C12 1.819(4) . ?
P2 S3 1.9445(18) . ?
N1 C6 1.438(6) . ?
N1 C7 1.442(6) . ?
N1 C8 1.484(6) . ?
C1 O1 1.152(6) . ?
C2 O2 1.136(5) . ?
C3 O3 1.129(7) . ?
C4 O4 1.139(8) . ?
C5 O5 1.135(7) . ?
C8 C9 1.510(8) . ?
C9 C10 1.496(9) . ?
C11 C12 1.524(5) . ?
C13 C14 1.371(7) . ?
C13 C18 1.373(6) . ?
C14 C15 1.389(8) . ?
C15 C16 1.350(10) . ?
C16 C17 1.335(9) . ?
C17 C18 1.379(6) . ?
C19 C20 1.361(7) . ?
C19 C24 1.368(7) . ?
C20 C21 1.375(8) . ?
C21 C22 1.339(9) . ?
C22 C23 1.327(10) . ?
C23 C24 1.386(8) . ?
C25 C26 1.366(6) . ?
C25 C30 1.371(6) . ?
C26 C27 1.372(7) . ?
C27 C28 1.346(8) . ?
C28 C29 1.351(8) . ?
C29 C30 1.379(7) . ?
C31 C32 1.356(7) . ?
C31 C36 1.372(7) . ?
C32 C33 1.377(9) . ?
C33 C34 1.331(12) . ?
C34 C35 1.327(12) . ?
C35 C36 1.400(10) . ?
