#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/02/4070237.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_4070237
loop_
_publ_author_name
'Harb, Mohammad K.'
'Apfel, Ulf-Peter'
'Kübel, Joachim'
'Görls, Helmar'
'Felton, Greg A. N.'
'Sakamoto, Taka'
'Evans, Dennis H.'
'Glass, Richard S.'
'Lichtenberger, Dennis L.'
'El-khateeb, Mohammad'
'Weigand, Wolfgang'
_publ_section_title
;
 Preparation and Characterization of Homologous Diiron Dithiolato,
 Diselenato, and Ditellurato Complexes: [FeFe]-Hydrogenase Models
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6666
_journal_paper_doi               10.1021/om900675q
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C11 H8 Fe2 O7 S2'
_chemical_formula_sum            'C11 H8 Fe2 O7 S2'
_chemical_formula_weight         427.99
_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                100.509(2)
_cell_angle_beta                 91.881(2)
_cell_angle_gamma                110.795(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7511(3)
_cell_length_b                   9.3583(4)
_cell_length_c                   10.2267(3)
_cell_measurement_reflns_used    5538
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.75
_cell_volume                     765.48(5)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5538
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0289P)²+0.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0636
_reflns_number_gt                3198
_reflns_number_total             3484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900675q_si_002.cif
_cod_data_source_block           FO3561
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'NONE' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4070237
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
Fe1 Fe 0.41605(3) 0.55376(3) 0.76280(2) 0.01505(7) Uani 1 1 d .
Fe2 Fe 0.21378(3) 0.68634(3) 0.78806(2) 0.01715(8) Uani 1 1 d .
S1 S 0.21789(5) 0.50397(5) 0.90397(4) 0.01750(10) Uani 1 1 d .
S2 S 0.20403(5) 0.50391(5) 0.60623(4) 0.01770(10) Uani 1 1 d .
O1 O 0.0041(2) -0.01143(16) 0.66254(17) 0.0378(4) Uani 1 1 d .
O2 O 0.5542(2) 0.30582(18) 0.72930(18) 0.0416(4) Uani 1 1 d .
O3 O 0.64729(19) 0.76070(18) 0.99156(14) 0.0347(3) Uani 1 1 d .
O4 O 0.62237(18) 0.72899(18) 0.58195(14) 0.0330(3) Uani 1 1 d .
O5 O 0.3350(2) 0.91280(18) 1.04320(15) 0.0394(4) Uani 1 1 d .
O6 O 0.3563(2) 0.92267(19) 0.62732(17) 0.0408(4) Uani 1 1 d .
O7 O -0.13207(19) 0.6571(2) 0.77398(18) 0.0438(4) Uani 1 1 d .
C1 C 0.0413(2) 0.3220(2) 0.84695(17) 0.0214(4) Uani 1 1 d .
H1A H 0.0393 0.2525 0.9097 0.026 Uiso 1 1 calc R
H1B H -0.0596 0.3466 0.8542 0.026 Uiso 1 1 calc R
C2 C 0.0318(2) 0.2307(2) 0.70626(17) 0.0191(3) Uani 1 1 d .
C3 C 0.0291(2) 0.3218(2) 0.59893(18) 0.0216(4) Uani 1 1 d .
H3A H -0.0718 0.3466 0.6021 0.026 Uiso 1 1 calc R
H3B H 0.0201 0.2526 0.5110 0.026 Uiso 1 1 calc R
C4 C 0.1439(2) 0.1345(2) 0.68736(18) 0.0226(4) Uani 1 1 d .
H4A H 0.2080 0.1500 0.6097 0.027 Uiso 1 1 calc R
H4B H 0.2168 0.1501 0.7690 0.027 Uiso 1 1 calc R
C5 C -0.1097(3) 0.0687(2) 0.6777(2) 0.0279(4) Uani 1 1 d .
H5A H -0.1752 0.0487 0.7541 0.034 Uiso 1 1 calc R
H5B H -0.1823 0.0491 0.5948 0.034 Uiso 1 1 calc R
C6 C 0.4942(2) 0.3963(2) 0.74094(19) 0.0249(4) Uani 1 1 d .
C7 C 0.5572(2) 0.6774(2) 0.90363(18) 0.0212(4) Uani 1 1 d .
C8 C 0.5437(2) 0.6595(2) 0.65228(17) 0.0208(4) Uani 1 1 d .
C9 C 0.2883(2) 0.8274(2) 0.9430(2) 0.0251(4) Uani 1 1 d .
C10 C 0.2985(2) 0.8326(2) 0.6898(2) 0.0255(4) Uani 1 1 d .
C11 C 0.0024(2) 0.6705(2) 0.77929(19) 0.0259(4) Uani 1 1 d .
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'
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
C7 Fe1 C8 90.43(8)
C7 Fe1 C6 97.17(8)
C8 Fe1 C6 95.78(8)
C7 Fe1 S2 151.32(6)
C8 Fe1 S2 85.83(6)
C6 Fe1 S2 111.49(6)
C7 Fe1 S1 87.80(6)
C8 Fe1 S1 155.89(6)
C6 Fe1 S1 108.30(6)
S2 Fe1 S1 84.279(17)
C7 Fe1 Fe2 96.49(6)
C8 Fe1 Fe2 100.02(6)
C6 Fe1 Fe2 158.98(6)
S2 Fe1 Fe2 56.456(13)
S1 Fe1 Fe2 56.388(13)
C11 Fe2 C9 98.54(9)
C11 Fe2 C10 100.80(8)
C9 Fe2 C10 92.43(9)
C11 Fe2 S1 103.70(6)
C9 Fe2 S1 87.05(6)
C10 Fe2 S1 155.29(6)
C11 Fe2 S2 100.47(7)
C9 Fe2 S2 160.59(6)
C10 Fe2 S2 87.85(6)
S1 Fe2 S2 84.690(17)
C11 Fe2 Fe1 148.52(6)
C9 Fe2 Fe1 104.19(6)
C10 Fe2 Fe1 99.70(6)
S1 Fe2 Fe1 56.786(13)
S2 Fe2 Fe1 56.745(13)
C1 S1 Fe2 111.21(6)
C1 S1 Fe1 115.23(6)
Fe2 S1 Fe1 66.826(14)
C3 S2 Fe2 111.34(6)
C3 S2 Fe1 115.56(6)
Fe2 S2 Fe1 66.799(14)
C5 O1 C4 91.89(14)
C2 C1 S1 117.76(12)
C3 C2 C1 113.65(15)
C3 C2 C4 115.28(15)
C1 C2 C4 115.70(15)
C3 C2 C5 112.17(15)
C1 C2 C5 112.41(15)
C4 C2 C5 84.26(14)
C2 C3 S2 117.36(12)
O1 C4 C2 91.89(14)
O1 C5 C2 91.96(14)
O2 C6 Fe1 175.06(18)
O3 C7 Fe1 177.52(16)
O4 C8 Fe1 178.24(16)
O5 C9 Fe2 177.80(17)
O6 C10 Fe2 177.51(17)
O7 C11 Fe2 178.47(18)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe1 C7 1.7887(19)
Fe1 C8 1.7919(18)
Fe1 C6 1.8150(19)
Fe1 S2 2.2676(5)
Fe1 S1 2.2682(5)
Fe1 Fe2 2.4923(3)
Fe2 C11 1.801(2)
Fe2 C9 1.799(2)
Fe2 C10 1.807(2)
Fe2 S1 2.2578(5)
Fe2 S2 2.2600(5)
S1 C1 1.8275(18)
S2 C3 1.8291(19)
O1 C5 1.441(3)
O1 C4 1.446(2)
O2 C6 1.136(2)
O3 C7 1.140(2)
O4 C8 1.140(2)
O5 C9 1.139(2)
O6 C10 1.135(2)
O7 C11 1.136(2)
C1 C2 1.517(2)
C2 C3 1.512(2)
C2 C4 1.545(3)
C2 C5 1.548(2)
