#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007517.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_7007517
loop_
_publ_author_name
'Ekström, Jesper'
'Abrahamsson, Maria'
'Olson, Carol'
'Bergquist, Jonas'
'Kaynak, Filiz B.'
'Eriksson, Lars'
'Sun, Licheng'
'Becker, Hans-Christian'
'Akermark, Björn'
'Hammarström, Leif'
'Ott, Sascha'
_publ_section_title
;
 Bio-inspired, side-on attachment of a ruthenium photosensitizer to an
 iron hydrogenase active site model.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4599
_journal_page_last               4606
_journal_paper_doi               10.1039/b606659c
_journal_year                    2006
_chemical_formula_moiety         'C31 H29 Fe2 O5 P S2 Si'
_chemical_formula_sum            'C31 H29 Fe2 O5 P S2 Si'
_chemical_formula_weight         716.42
_chemical_name_systematic
;
?
;
_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_method           SHELXL-97
_cell_angle_alpha                90.09(5)
_cell_angle_beta                 92.35(7)
_cell_angle_gamma                90.09(6)
_cell_formula_units_Z            2
_cell_length_a                   13.001(13)
_cell_length_b                   8.539(5)
_cell_length_c                   14.994(10)
_cell_measurement_reflns_used    16952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.76
_cell_measurement_theta_min      4.24
_cell_volume                     1663(2)
_computing_cell_refinement       'CrysAlis RED(Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD(Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED(Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Diamond (Bergerhoff, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 12
_diffrn_measured_fraction_theta_full 0.681
_diffrn_measured_fraction_theta_max 0.681
_diffrn_measurement_device_type
'Xcalibur-3 kappa-diffractometer with Sapphire-III CCD'
_diffrn_measurement_method       'ω scans at different φ'
_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  0.0930
_diffrn_reflns_av_sigmaI/netI    0.1808
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16952
_diffrn_reflns_theta_full        31.76
_diffrn_reflns_theta_max         31.76
_diffrn_reflns_theta_min         4.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_process_details   'X-RED (Stoe, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7707
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.2356
_refine_ls_R_factor_gt           0.1015
_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)+(0.1719P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.3295
_reflns_number_gt                2716
_reflns_number_total             7707
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b606659c.txt
_cod_data_source_block           j2b2r2
_cod_database_code               7007517
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 -0.21453(12) -0.0660(2) 0.10706(11) 0.0628(5) Uani 1 1 d U . .
Fe2 Fe -0.22668(14) -0.2597(2) -0.02006(11) 0.0726(6) Uani 1 1 d U . .
S1 S -0.2055(2) -0.3282(4) 0.1236(2) 0.0714(9) Uani 1 1 d U . .
S2 S -0.3607(2) -0.1194(4) 0.0262(2) 0.0771(10) Uani 1 1 d U . .
P1 P -0.2390(2) 0.0263(4) 0.2439(2) 0.0654(9) Uani 1 1 d U . .
C1 C -0.2928(13) -0.4308(19) -0.0642(10) 0.096(4) Uani 1 1 d U . .
O1 O -0.3322(11) -0.5306(15) -0.0946(8) 0.135(5) Uani 1 1 d U . .
C2 C -0.2233(10) -0.135(2) -0.1143(9) 0.091(4) Uani 1 1 d U . .
O2 O -0.2289(10) -0.0615(19) -0.1755(8) 0.137(5) Uani 1 1 d U . .
C3 C -0.0954(12) -0.305(2) -0.0361(9) 0.091(4) Uani 1 1 d U . .
O3 O -0.0083(9) -0.3371(18) -0.0410(8) 0.128(4) Uani 1 1 d U . .
C4 C -0.2207(10) 0.1150(16) 0.0523(8) 0.072(3) Uani 1 1 d U . .
O4 O -0.2241(10) 0.2305(13) 0.0144(8) 0.118(4) Uani 1 1 d U . .
C5 C -0.0777(9) -0.0570(18) 0.1151(8) 0.073(3) Uani 1 1 d U . .
O5 O 0.0083(7) -0.0586(14) 0.1184(7) 0.101(3) Uani 1 1 d U . .
C11 C -0.3189(10) -0.416(2) 0.1658(10) 0.098(4) Uani 1 1 d U . .
H11A H -0.3313 -0.5129 0.1335 0.118 Uiso 1 1 calc R . .
H11B H -0.3038 -0.4432 0.2277 0.118 Uiso 1 1 calc R . .
C12 C -0.4167(11) -0.325(3) 0.1620(12) 0.129(7) Uani 1 1 d U . .
H12A H -0.4704 -0.3934 0.1826 0.155 Uiso 1 1 calc R . .
H12B H -0.4090 -0.2406 0.2052 0.155 Uiso 1 1 calc R . .
C13 C -0.4542(10) -0.257(2) 0.0795(9) 0.092(4) Uani 1 1 d U . .
H13A H -0.5170 -0.2000 0.0903 0.110 Uiso 1 1 calc R . .
H13B H -0.4714 -0.3406 0.0377 0.110 Uiso 1 1 calc R . .
C21 C -0.2481(6) -0.1245(9) 0.3298(5) 0.064(3) Uani 1 1 d GU . .
C22 C -0.1682(5) -0.2323(10) 0.3379(5) 0.073(3) Uani 1 1 d GU . .
H22 H -0.1118 -0.2235 0.3021 0.087 Uiso 1 1 calc R . .
C23 C -0.1728(6) -0.3533(9) 0.3995(6) 0.083(4) Uani 1 1 d GU . .
H23 H -0.1194 -0.4254 0.4049 0.100 Uiso 1 1 calc R . .
C24 C -0.2571(7) -0.3665(9) 0.4530(5) 0.080(3) Uani 1 1 d GU . .
C25 C -0.3370(5) -0.2588(11) 0.4449(5) 0.090(4) Uani 1 1 d GU . .
H25 H -0.3934 -0.2676 0.4807 0.108 Uiso 1 1 calc R . .
C26 C -0.3324(5) -0.1378(10) 0.3833(6) 0.085(4) Uani 1 1 d GU . .
H26 H -0.3858 -0.0657 0.3779 0.101 Uiso 1 1 calc R . .
C27 C -0.2584(11) -0.4954(19) 0.5186(9) 0.086(4) Uani 1 1 d U . .
C28 C -0.2664(14) -0.5981(19) 0.5696(10) 0.097(5) Uani 1 1 d U . .
Si1 Si -0.2559(3) -0.7613(6) 0.6481(3) 0.0831(11) Uani 1 1 d U . .
C51 C -0.185(3) -0.701(3) 0.7462(19) 0.31(2) Uani 1 1 d U . .
H51A H -0.2193 -0.6155 0.7735 0.465 Uiso 1 1 calc R . .
H51B H -0.1170 -0.6687 0.7307 0.465 Uiso 1 1 calc R . .
H51C H -0.1793 -0.7872 0.7873 0.465 Uiso 1 1 calc R . .
C52 C -0.183(4) -0.921(4) 0.599(2) 0.34(2) Uani 1 1 d U . .
H52A H -0.2200 -0.9594 0.5465 0.515 Uiso 1 1 calc R . .
H52B H -0.1743 -1.0041 0.6414 0.515 Uiso 1 1 calc R . .
H52C H -0.1169 -0.8828 0.5828 0.515 Uiso 1 1 calc R . .
C53 C -0.3811(17) -0.816(5) 0.675(2) 0.33(2) Uani 1 1 d U . .
H53A H -0.4191 -0.8490 0.6222 0.496 Uiso 1 1 calc R . .
H53B H -0.4151 -0.7288 0.7014 0.496 Uiso 1 1 calc R . .
H53C H -0.3776 -0.9014 0.7171 0.496 Uiso 1 1 calc R . .
C31 C -0.3497(5) 0.1514(10) 0.2642(5) 0.073(3) Uani 1 1 d GU . .
C32 C -0.3524(5) 0.2416(12) 0.3413(5) 0.080(3) Uani 1 1 d GU . .
H32 H -0.2962 0.2426 0.3817 0.097 Uiso 1 1 calc . . .
C33 C -0.4390(7) 0.3305(11) 0.3580(5) 0.092(4) Uani 1 1 d GU . .
H33 H -0.4408 0.3908 0.4095 0.110 Uiso 1 1 calc R . .
C34 C -0.5230(5) 0.3290(11) 0.2975(7) 0.086(3) Uani 1 1 d GU . .
H34 H -0.5810 0.3884 0.3087 0.103 Uiso 1 1 calc R . .
C35 C -0.5203(5) 0.2387(12) 0.2204(6) 0.097(4) Uani 1 1 d GU . .
H35 H -0.5765 0.2378 0.1800 0.117 Uiso 1 1 calc R . .
C36 C -0.4337(6) 0.1499(11) 0.2038(5) 0.072(3) Uani 1 1 d GU . .
H36 H -0.4319 0.0895 0.1522 0.086 Uiso 1 1 calc R . .
C41 C -0.1339(6) 0.1475(10) 0.2871(6) 0.071(3) Uani 1 1 d GU . .
C42 C -0.1038(7) 0.2728(11) 0.2351(5) 0.087(4) Uani 1 1 d GU . .
H42 H -0.1372 0.2916 0.1802 0.105 Uiso 1 1 calc R . .
C43 C -0.0238(8) 0.3700(11) 0.2653(7) 0.104(5) Uani 1 1 d GU . .
H43 H -0.0037 0.4539 0.2305 0.125 Uiso 1 1 calc R . .
C44 C 0.0261(7) 0.3419(13) 0.3475(7) 0.108(5) Uani 1 1 d GU . .
H44 H 0.0796 0.4070 0.3676 0.129 Uiso 1 1 calc R . .
C45 C -0.0040(8) 0.2166(14) 0.3995(6) 0.124(6) Uani 1 1 d GU . .
H45 H 0.0294 0.1978 0.4544 0.148 Uiso 1 1 calc R . .
C46 C -0.0840(7) 0.1194(11) 0.3693(6) 0.094(5) Uani 1 1 d GU . .
H46 H -0.1041 0.0356 0.4041 0.113 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'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 '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
C4 Fe1 C5 91.3(6) . . ?
C4 Fe1 P1 96.6(5) . . ?
C5 Fe1 P1 95.9(4) . . ?
C4 Fe1 S1 158.4(4) . . ?
C5 Fe1 S1 89.2(5) . . ?
P1 Fe1 S1 104.89(15) . . ?
C4 Fe1 S2 84.4(4) . . ?
C5 Fe1 S2 149.5(4) . . ?
P1 Fe1 S2 114.52(16) . . ?
S1 Fe1 S2 84.26(15) . . ?
C4 Fe1 Fe2 102.9(4) . . ?
C5 Fe1 Fe2 96.3(5) . . ?
P1 Fe1 Fe2 156.70(12) . . ?
S1 Fe1 Fe2 55.59(11) . . ?
S2 Fe1 Fe2 55.81(13) . . ?
C2 Fe2 C3 88.2(7) . . ?
C2 Fe2 C1 102.8(7) . . ?
C3 Fe2 C1 102.7(8) . . ?
C2 Fe2 S1 156.7(6) . . ?
C3 Fe2 S1 89.5(4) . . ?
C1 Fe2 S1 100.3(5) . . ?
C2 Fe2 S2 88.2(6) . . ?
C3 Fe2 S2 156.8(6) . . ?
C1 Fe2 S2 100.4(6) . . ?
S1 Fe2 S2 84.81(16) . . ?
C2 Fe2 Fe1 101.8(6) . . ?
C3 Fe2 Fe1 102.4(5) . . ?
C1 Fe2 Fe1 145.1(6) . . ?
S1 Fe2 Fe1 56.17(12) . . ?
S2 Fe2 Fe1 56.13(11) . . ?
C11 S1 Fe2 112.2(5) . . ?
C11 S1 Fe1 114.4(6) . . ?
Fe2 S1 Fe1 68.24(12) . . ?
C13 S2 Fe2 108.6(6) . . ?
C13 S2 Fe1 116.0(4) . . ?
Fe2 S2 Fe1 68.06(13) . . ?
C41 P1 C31 101.2(5) . . ?
C41 P1 C21 102.7(4) . . ?
C31 P1 C21 102.8(4) . . ?
C41 P1 Fe1 113.3(4) . . ?
C31 P1 Fe1 120.1(3) . . ?
C21 P1 Fe1 114.5(3) . . ?
O1 C1 Fe2 176.7(15) . . ?
O2 C2 Fe2 174.2(12) . . ?
O3 C3 Fe2 175.7(12) . . ?
O4 C4 Fe1 178.0(14) . . ?
O5 C5 Fe1 176.5(15) . . ?
C12 C11 S1 118.9(12) . . ?
C13 C12 C11 120.3(16) . . ?
C12 C13 S2 114.6(9) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 117.4(5) . . ?
C26 C21 P1 122.6(4) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 C27 121.6(9) . . ?
C23 C24 C27 118.4(9) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
C28 C27 C24 175.5(16) . . ?
C27 C28 Si1 170.6(17) . . ?
C53 Si1 C51 110(2) . . ?
C53 Si1 C28 107.9(11) . . ?
C51 Si1 C28 109.7(9) . . ?
C53 Si1 C52 113(2) . . ?
C51 Si1 C52 107(2) . . ?
C28 Si1 C52 109.6(10) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P1 120.6(5) . . ?
C36 C31 P1 119.4(5) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P1 117.6(5) . . ?
C46 C41 P1 122.4(5) . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
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 C4 1.752(13) . ?
Fe1 C5 1.780(11) . ?
Fe1 P1 2.232(4) . ?
Fe1 S1 2.255(4) . ?
Fe1 S2 2.257(4) . ?
Fe1 Fe2 2.521(3) . ?
Fe2 C2 1.775(14) . ?
Fe2 C3 1.776(16) . ?
Fe2 C1 1.805(17) . ?
Fe2 S1 2.240(4) . ?
Fe2 S2 2.248(5) . ?
S1 C11 1.791(13) . ?
S2 C13 1.889(14) . ?
P1 C41 1.811(7) . ?
P1 C31 1.828(7) . ?
P1 C21 1.830(7) . ?
C1 O1 1.083(17) . ?
C2 O2 1.110(16) . ?
C3 O3 1.172(16) . ?
C4 O4 1.139(15) . ?
C5 O5 1.117(13) . ?
C11 C12 1.49(2) . ?
C12 C13 1.43(2) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C27 1.477(16) . ?
C25 C26 1.3900 . ?
C27 C28 1.172(19) . ?
C28 Si1 1.827(16) . ?
Si1 C53 1.76(2) . ?
Si1 C51 1.78(2) . ?
Si1 C52 1.83(3) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
