#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003610.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_7003610
loop_
_publ_author_name
'Gao, Shang'
'Fan, Jiangli'
'Sun, Shiguo'
'Peng, Xiaojun'
'Zhao, Xing'
'Hou, Jun'
_publ_section_title
;
 Selenium-bridged diiron hexacarbonyl complexes as biomimetic models
 for the active site of Fe--Fe hydrogenases
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2128
_journal_page_last               2135
_journal_paper_doi               10.1039/b717497g
_journal_year                    2008
_chemical_formula_moiety         'C15 H11 Fe2 N O6 Se2'
_chemical_formula_sum            'C15 H11 Fe2 N O6 Se2'
_chemical_formula_weight         570.87
_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                100.133(3)
_cell_angle_beta                 101.395(3)
_cell_angle_gamma                90.643(3)
_cell_formula_units_Z            2
_cell_length_a                   7.835(2)
_cell_length_b                   9.930(3)
_cell_length_c                   12.436(3)
_cell_measurement_reflns_used    1715
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.33
_cell_measurement_theta_min      2.65
_cell_volume                     932.6(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      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.855
_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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5855
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    5.489
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_correction_T_min  0.2033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0368
_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)+(0.0404P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                3093
_reflns_number_total             4317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717497g.txt
_cod_data_source_block           9
_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               7003610
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
Se2 Se 0.45420(5) 0.35626(4) 0.81659(3) 0.04076(12) Uani 1 1 d . . .
Se1 Se 0.68173(6) 0.11352(4) 0.70829(3) 0.04072(12) Uani 1 1 d . . .
Fe2 Fe 0.73799(7) 0.35257(6) 0.77546(5) 0.03660(15) Uani 1 1 d . . .
Fe1 Fe 0.46753(7) 0.25605(6) 0.63003(4) 0.03606(15) Uani 1 1 d . . .
N1 N 0.5535(5) 0.1159(3) 0.9155(3) 0.0431(8) Uani 1 1 d . . .
O3 O 0.3156(5) 0.4998(3) 0.5555(3) 0.0688(10) Uani 1 1 d . . .
O4 O 0.9671(5) 0.3604(4) 0.6178(3) 0.0774(11) Uani 1 1 d . . .
O2 O 0.5889(5) 0.1855(4) 0.4200(3) 0.0738(11) Uani 1 1 d . . .
C14 C 0.8021(6) 0.0568(4) 1.0480(3) 0.0417(10) Uani 1 1 d . . .
H14A H 0.8108 -0.0242 0.9993 0.050 Uiso 1 1 calc R . .
C8 C 0.4107(5) 0.2001(4) 0.8914(3) 0.0441(10) Uani 1 1 d . . .
H8A H 0.3753 0.2371 0.9608 0.053 Uiso 1 1 calc R . .
H8B H 0.3138 0.1430 0.8442 0.053 Uiso 1 1 calc R . .
C2 C 0.5428(6) 0.2121(4) 0.5019(4) 0.0476(11) Uani 1 1 d . . .
O5 O 0.7089(5) 0.6493(3) 0.8044(3) 0.0781(11) Uani 1 1 d . . .
C3 C 0.3739(6) 0.4060(5) 0.5859(3) 0.0465(11) Uani 1 1 d . . .
C9 C 0.6775(5) 0.1495(4) 1.0159(3) 0.0402(9) Uani 1 1 d . . .
C4 C 0.8769(6) 0.3542(5) 0.6790(4) 0.0494(11) Uani 1 1 d . . .
C7 C 0.5864(6) 0.0255(4) 0.8199(3) 0.0472(11) Uani 1 1 d . . .
H7A H 0.4784 -0.0250 0.7818 0.057 Uiso 1 1 calc R . .
H7B H 0.6683 -0.0404 0.8453 0.057 Uiso 1 1 calc R . .
C10 C 0.6755(6) 0.2712(4) 1.0888(3) 0.0500(12) Uani 1 1 d . . .
H10A H 0.5978 0.3368 1.0685 0.060 Uiso 1 1 calc R . .
C5 C 0.7232(6) 0.5348(5) 0.7930(4) 0.0508(11) Uani 1 1 d . . .
O6 O 1.0190(5) 0.3351(4) 0.9671(3) 0.0792(11) Uani 1 1 d . . .
O1 O 0.1576(5) 0.0716(4) 0.5849(3) 0.0822(12) Uani 1 1 d . . .
C12 C 0.9050(6) 0.2032(5) 1.2262(3) 0.0471(11) Uani 1 1 d . . .
C13 C 0.9116(6) 0.0844(4) 1.1505(4) 0.0461(10) Uani 1 1 d . . .
H13A H 0.9932 0.0210 1.1699 0.055 Uiso 1 1 calc R . .
C6 C 0.9052(6) 0.3436(5) 0.8968(4) 0.0514(11) Uani 1 1 d . . .
C1 C 0.2764(6) 0.1425(4) 0.5996(4) 0.0491(11) Uani 1 1 d . . .
C11 C 0.7876(6) 0.2969(5) 1.1917(4) 0.0554(12) Uani 1 1 d . . .
H11A H 0.7838 0.3800 1.2391 0.067 Uiso 1 1 calc R . .
C15 C 1.0205(7) 0.2314(5) 1.3414(4) 0.0655(14) Uani 1 1 d . . .
H15A H 0.9953 0.3186 1.3808 0.098 Uiso 1 1 calc R . .
H15B H 1.1405 0.2326 1.3350 0.098 Uiso 1 1 calc R . .
H15C H 0.9988 0.1610 1.3816 0.098 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C8 Se2 Fe2 111.12(12) . . ?
C8 Se2 Fe1 105.82(13) . . ?
Fe2 Se2 Fe1 64.85(2) . . ?
C7 Se1 Fe1 108.45(13) . . ?
C7 Se1 Fe2 110.35(11) . . ?
Fe1 Se1 Fe2 64.85(3) . . ?
C4 Fe2 C5 91.3(2) . . ?
C4 Fe2 C6 97.6(2) . . ?
C5 Fe2 C6 99.1(2) . . ?
C4 Fe2 Se2 150.32(15) . . ?
C5 Fe2 Se2 84.28(15) . . ?
C6 Fe2 Se2 112.13(16) . . ?
C4 Fe2 Se1 88.78(15) . . ?
C5 Fe2 Se1 162.38(15) . . ?
C6 Fe2 Se1 98.37(14) . . ?
Se2 Fe2 Se1 86.92(2) . . ?
C4 Fe2 Fe1 95.70(15) . . ?
C5 Fe2 Fe1 104.93(15) . . ?
C6 Fe2 Fe1 152.21(15) . . ?
Se2 Fe2 Fe1 57.65(3) . . ?
Se1 Fe2 Fe1 57.57(2) . . ?
C2 Fe1 C3 90.22(19) . . ?
C2 Fe1 C1 100.0(2) . . ?
C3 Fe1 C1 100.4(2) . . ?
C2 Fe1 Se1 87.76(14) . . ?
C3 Fe1 Se1 159.08(15) . . ?
C1 Fe1 Se1 100.43(13) . . ?
C2 Fe1 Se2 161.52(15) . . ?
C3 Fe1 Se2 88.56(14) . . ?
C1 Fe1 Se2 98.36(15) . . ?
Se1 Fe1 Se2 86.84(3) . . ?
C2 Fe1 Fe2 104.99(15) . . ?
C3 Fe1 Fe2 103.11(14) . . ?
C1 Fe1 Fe2 145.32(14) . . ?
Se1 Fe1 Fe2 57.58(3) . . ?
Se2 Fe1 Fe2 57.50(2) . . ?
C9 N1 C8 120.7(3) . . ?
C9 N1 C7 123.0(3) . . ?
C8 N1 C7 113.8(3) . . ?
C13 C14 C9 120.6(4) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
N1 C8 Se2 116.0(3) . . ?
N1 C8 H8A 108.3 . . ?
Se2 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
Se2 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
O2 C2 Fe1 179.0(4) . . ?
O3 C3 Fe1 178.3(4) . . ?
C10 C9 C14 117.5(4) . . ?
C10 C9 N1 121.7(4) . . ?
C14 C9 N1 120.8(4) . . ?
O4 C4 Fe2 177.5(4) . . ?
N1 C7 Se1 116.3(3) . . ?
N1 C7 H7A 108.2 . . ?
Se1 C7 H7A 108.2 . . ?
N1 C7 H7B 108.2 . . ?
Se1 C7 H7B 108.2 . . ?
H7A C7 H7B 107.4 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
O5 C5 Fe2 178.0(4) . . ?
C11 C12 C13 116.7(4) . . ?
C11 C12 C15 120.8(4) . . ?
C13 C12 C15 122.5(4) . . ?
C14 C13 C12 122.3(4) . . ?
C14 C13 H13A 118.9 . . ?
C12 C13 H13A 118.9 . . ?
O6 C6 Fe2 174.4(5) . . ?
O1 C1 Fe1 177.3(4) . . ?
C12 C11 C10 122.0(4) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
Se2 C8 2.002(4) . ?
Se2 Fe2 2.3772(9) . ?
Se2 Fe1 2.3811(9) . ?
Se1 C7 2.018(4) . ?
Se1 Fe1 2.3790(8) . ?
Se1 Fe2 2.3792(9) . ?
Fe2 C4 1.774(5) . ?
Fe2 C5 1.792(5) . ?
Fe2 C6 1.808(5) . ?
Fe2 Fe1 2.5514(9) . ?
Fe1 C2 1.791(5) . ?
Fe1 C3 1.792(4) . ?
Fe1 C1 1.801(5) . ?
N1 C9 1.407(5) . ?
N1 C8 1.420(5) . ?
N1 C7 1.427(5) . ?
O3 C3 1.133(5) . ?
O4 C4 1.145(5) . ?
O2 C2 1.136(5) . ?
C14 C13 1.370(6) . ?
C14 C9 1.398(5) . ?
C14 H14A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O5 C5 1.130(5) . ?
C9 C10 1.380(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 C11 1.382(6) . ?
C10 H10A 0.9300 . ?
O6 C6 1.134(5) . ?
O1 C1 1.127(5) . ?
C12 C11 1.379(6) . ?
C12 C13 1.382(6) . ?
C12 C15 1.514(6) . ?
C13 H13A 0.9300 . ?
C11 H11A 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
