#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179740 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003609.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_7003609
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         'C14 H9 Fe2 N O6 Se2'
_chemical_formula_sum            'C14 H9 Fe2 N O6 Se2'
_chemical_formula_weight         556.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.866(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0764(6)
_cell_length_b                   12.3471(8)
_cell_length_c                   17.7225(12)
_cell_measurement_reflns_used    7501
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.74
_cell_volume                     1766.4(2)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22004
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    5.793
_exptl_absorpt_correction_T_max  0.4770
_exptl_absorpt_correction_T_min  0.2508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0235(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0259P)²+0.6223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                3523
_reflns_number_total             4270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717497g.txt
_cod_data_source_block           good
_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_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7003609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Se2 Se 0.76190(3) 0.575920(18) 0.249049(13) 0.04189(8) Uani 1 1 d . . .
Se1 Se 0.95335(3) 0.348741(17) 0.287363(15) 0.04523(9) Uani 1 1 d . . .
Fe1 Fe 0.71901(4) 0.43664(3) 0.33910(2) 0.04133(10) Uani 1 1 d . . .
Fe2 Fe 0.99905(4) 0.53030(2) 0.326169(18) 0.03611(9) Uani 1 1 d . . .
N1 N 0.9118(3) 0.44082(17) 0.13450(12) 0.0524(5) Uani 1 1 d . . .
O3 O 0.5313(3) 0.5945(2) 0.42462(14) 0.0780(6) Uani 1 1 d . . .
O5 O 0.9478(3) 0.73428(16) 0.40465(13) 0.0771(7) Uani 1 1 d . . .
O4 O 1.1690(3) 0.43638(18) 0.45805(13) 0.0800(7) Uani 1 1 d . . .
C4 C 1.1029(3) 0.47356(19) 0.40650(15) 0.0496(6) Uani 1 1 d . . .
O6 O 1.3019(3) 0.6002(2) 0.25271(13) 0.0738(6) Uani 1 1 d . . .
C5 C 0.9667(4) 0.65466(19) 0.37421(15) 0.0485(6) Uani 1 1 d . . .
C6 C 1.1820(3) 0.5719(2) 0.27735(15) 0.0487(6) Uani 1 1 d . . .
O1 O 0.4362(3) 0.32780(19) 0.26372(15) 0.0778(7) Uani 1 1 d . . .
C9 C 1.0515(3) 0.4966(2) 0.10906(13) 0.0469(6) Uani 1 1 d . . .
C3 C 0.6049(4) 0.5332(2) 0.39152(16) 0.0527(6) Uani 1 1 d . . .
C8 C 0.7654(4) 0.4980(3) 0.14886(15) 0.0578(7) Uani 1 1 d . . .
H8A H 0.6735 0.4474 0.1463 0.069 Uiso 1 1 calc R . .
H8B H 0.7470 0.5508 0.1089 0.069 Uiso 1 1 calc R . .
C1 C 0.5468(4) 0.3686(2) 0.29335(16) 0.0517(6) Uani 1 1 d . . .
C7 C 0.9265(5) 0.3407(2) 0.17435(16) 0.0621(8) Uani 1 1 d . . .
H7A H 1.0209 0.3019 0.1553 0.074 Uiso 1 1 calc R . .
H7B H 0.8286 0.2978 0.1622 0.074 Uiso 1 1 calc R . .
O2 O 0.7742(3) 0.2992(2) 0.47183(14) 0.0835(7) Uani 1 1 d . . .
C14 C 1.1979(4) 0.4415(2) 0.09481(17) 0.0639(8) Uani 1 1 d . . .
H14A H 1.2047 0.3673 0.1032 0.077 Uiso 1 1 calc R . .
C2 C 0.7528(4) 0.3524(2) 0.42001(17) 0.0548(6) Uani 1 1 d . . .
C10 C 1.0470(4) 0.6064(3) 0.09473(18) 0.0647(8) Uani 1 1 d . . .
H10A H 0.9513 0.6455 0.1037 0.078 Uiso 1 1 calc R . .
C11 C 1.1832(6) 0.6584(3) 0.0673(2) 0.0799(10) Uani 1 1 d . . .
H11A H 1.1768 0.7322 0.0571 0.096 Uiso 1 1 calc R . .
C13 C 1.3324(4) 0.4965(3) 0.0684(2) 0.0767(9) Uani 1 1 d . . .
H13A H 1.4295 0.4587 0.0598 0.092 Uiso 1 1 calc R . .
C12 C 1.3266(5) 0.6049(3) 0.05462(19) 0.0798(10) Uani 1 1 d . . .
H12A H 1.4184 0.6413 0.0370 0.096 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 Fe1 104.58(9) . . ?
C8 Se2 Fe2 110.94(9) . . ?
Fe1 Se2 Fe2 64.943(13) . . ?
C7 Se1 Fe2 110.27(7) . . ?
C7 Se1 Fe1 110.08(11) . . ?
Fe2 Se1 Fe1 64.979(13) . . ?
C2 Fe1 C3 92.24(13) . . ?
C2 Fe1 C1 100.72(12) . . ?
C3 Fe1 C1 98.18(13) . . ?
C2 Fe1 Se2 159.73(9) . . ?
C3 Fe1 Se2 87.43(9) . . ?
C1 Fe1 Se2 99.38(9) . . ?
C2 Fe1 Se1 86.63(10) . . ?
C3 Fe1 Se1 158.60(10) . . ?
C1 Fe1 Se1 103.03(9) . . ?
Se2 Fe1 Se1 86.359(15) . . ?
C2 Fe1 Fe2 102.87(10) . . ?
C3 Fe1 Fe2 102.56(9) . . ?
C1 Fe1 Fe2 147.72(10) . . ?
Se2 Fe1 Fe2 57.620(12) . . ?
Se1 Fe1 Fe2 57.132(13) . . ?
C4 Fe2 C5 91.71(11) . . ?
C4 Fe2 C6 97.09(12) . . ?
C5 Fe2 C6 96.82(13) . . ?
C4 Fe2 Se1 85.66(8) . . ?
C5 Fe2 Se1 158.62(10) . . ?
C6 Fe2 Se1 104.56(8) . . ?
C4 Fe2 Se2 154.69(10) . . ?
C5 Fe2 Se2 86.71(8) . . ?
C6 Fe2 Se2 108.18(8) . . ?
Se1 Fe2 Se2 86.703(13) . . ?
C4 Fe2 Fe1 98.40(9) . . ?
C5 Fe2 Fe1 101.73(10) . . ?
C6 Fe2 Fe1 155.36(8) . . ?
Se1 Fe2 Fe1 57.888(12) . . ?
Se2 Fe2 Fe1 57.438(12) . . ?
C8 N1 C9 119.9(2) . . ?
C8 N1 C7 113.7(3) . . ?
C9 N1 C7 121.8(3) . . ?
O4 C4 Fe2 179.5(3) . . ?
O5 C5 Fe2 179.2(3) . . ?
O6 C6 Fe2 174.1(2) . . ?
C10 C9 C14 117.6(3) . . ?
C10 C9 N1 121.5(3) . . ?
C14 C9 N1 120.9(3) . . ?
O3 C3 Fe1 179.5(3) . . ?
N1 C8 Se2 115.69(18) . . ?
N1 C8 H8A 108.4 . . ?
Se2 C8 H8A 108.4 . . ?
N1 C8 H8B 108.4 . . ?
Se2 C8 H8B 108.4 . . ?
H8A C8 H8B 107.4 . . ?
O1 C1 Fe1 178.3(3) . . ?
N1 C7 Se1 117.07(17) . . ?
N1 C7 H7A 108.0 . . ?
Se1 C7 H7A 108.0 . . ?
N1 C7 H7B 108.0 . . ?
Se1 C7 H7B 108.0 . . ?
H7A C7 H7B 107.3 . . ?
C13 C14 C9 120.3(3) . . ?
C13 C14 H14A 119.8 . . ?
C9 C14 H14A 119.8 . . ?
O2 C2 Fe1 179.7(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
C12 C13 C14 121.6(4) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C11 C12 C13 118.2(3) . . ?
C11 C12 H12A 120.9 . . ?
C13 C12 H12A 120.9 . . ?
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 2.021(3) . ?
Se2 Fe1 2.3791(4) . ?
Se2 Fe2 2.3840(4) . ?
Se1 C7 2.010(3) . ?
Se1 Fe2 2.3703(4) . ?
Se1 Fe1 2.3903(5) . ?
Fe1 C2 1.785(3) . ?
Fe1 C3 1.786(3) . ?
Fe1 C1 1.796(3) . ?
Fe1 Fe2 2.5572(5) . ?
Fe2 C4 1.773(3) . ?
Fe2 C5 1.779(2) . ?
Fe2 C6 1.811(3) . ?
N1 C8 1.407(4) . ?
N1 C9 1.408(4) . ?
N1 C7 1.426(4) . ?
O3 C3 1.137(3) . ?
O5 C5 1.134(3) . ?
O4 C4 1.139(3) . ?
O6 C6 1.131(4) . ?
O1 C1 1.139(3) . ?
C9 C10 1.379(4) . ?
C9 C14 1.394(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O2 C2 1.138(3) . ?
C14 C13 1.375(5) . ?
C14 H14A 0.9300 . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.359(6) . ?
C11 H11A 0.9300 . ?
C13 C12 1.360(6) . ?
C13 H13A 0.9300 . ?
C12 H12A 0.9300 . ?
