#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/32/7103268.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_7103268
loop_
_publ_author_name
'Wang, Xiufeng'
'Li, Zhimei'
'Zeng, Xirui'
'Luo, Qiuyan'
'Evans, David J'
'Pickett, Christopher J'
'Liu, Xiaoming'
_publ_section_title
;
 The iron centre of the cluster-free hydrogenase (Hmd): low-spin Fe(II)
 or low-spin Fe(0)?
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3555
_journal_page_last               3557
_journal_paper_doi               10.1039/b805262j
_journal_year                    2008
_chemical_formula_moiety         'C12 H14 Fe N2 O2 S2'
_chemical_formula_sum            'C12 H14 Fe N2 O2 S2'
_chemical_formula_weight         338.22
_chemical_melting_point          ?
_chemical_name_common            'monoiron complex'
_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                91.659(2)
_cell_angle_beta                 95.127(2)
_cell_angle_gamma                109.7330(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1525(11)
_cell_length_b                   7.6915(12)
_cell_length_c                   13.464(2)
_cell_measurement_temperature    273(2)
_cell_volume                     693.05(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4118
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_T_max  0.8738
_exptl_absorpt_correction_T_min  0.6811
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0446
_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)+(0.0650P)²+0.1128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                1722
_reflns_number_total             2205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805262j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103268
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 0.10862(7) 0.73370(7) 0.25891(4) 0.0448(2) Uani 1 1 d . . .
S2 S 0.02618(15) 0.94008(16) 0.15790(8) 0.0600(3) Uani 1 1 d . . .
S1 S 0.20283(15) 0.51133(14) 0.33983(8) 0.0588(3) Uani 1 1 d . . .
C1 C 0.3311(5) 1.0703(5) 0.3979(3) 0.0503(9) Uani 1 1 d . . .
H1 H 0.2081 1.0576 0.4203 0.060 Uiso 1 1 calc R . .
C5 C 0.5156(5) 0.9732(5) 0.2915(3) 0.0474(9) Uani 1 1 d . . .
C2 C 0.4943(6) 1.2133(5) 0.4394(3) 0.0586(10) Uani 1 1 d . . .
H2 H 0.4827 1.2935 0.4896 0.070 Uiso 1 1 calc R . .
C4 C 0.6863(6) 1.1162(5) 0.3295(3) 0.0581(10) Uani 1 1 d . . .
H4 H 0.8071 1.1313 0.3040 0.070 Uiso 1 1 calc R . .
C3 C 0.6765(6) 1.2361(5) 0.4051(3) 0.0617(11) Uani 1 1 d . . .
H3 H 0.7908 1.3309 0.4326 0.074 Uiso 1 1 calc R . .
N1 N 0.3376(4) 0.9461(4) 0.3264(2) 0.0440(7) Uani 1 1 d . . .
C7 C -0.0895(6) 0.5560(6) 0.1920(3) 0.0597(10) Uani 1 1 d . . .
C6 C -0.0503(5) 0.7414(5) 0.3493(3) 0.0511(9) Uani 1 1 d . . .
O1 O -0.1533(4) 0.7437(5) 0.4090(2) 0.0780(9) Uani 1 1 d . . .
O2 O -0.2225(5) 0.4422(5) 0.1502(2) 0.0886(11) Uani 1 1 d . . .
C8 C 0.5184(5) 0.8328(5) 0.2139(3) 0.0562(10) Uani 1 1 d . . .
H8A H 0.5772 0.7480 0.2444 0.067 Uiso 1 1 calc R . .
H8B H 0.6017 0.8945 0.1635 0.067 Uiso 1 1 calc R . .
N2 N 0.3147(4) 0.7259(4) 0.1652(2) 0.0485(7) Uani 1 1 d . . .
C10 C 0.2383(6) 0.9832(7) 0.0863(3) 0.0672(12) Uani 1 1 d . . .
H10A H 0.2109 1.0313 0.0230 0.081 Uiso 1 1 calc R . .
H10B H 0.3552 1.0743 0.1227 0.081 Uiso 1 1 calc R . .
C9 C 0.2770(6) 0.8041(7) 0.0684(3) 0.0667(12) Uani 1 1 d . . .
H9A H 0.1625 0.7157 0.0290 0.080 Uiso 1 1 calc R . .
H9B H 0.3919 0.8264 0.0311 0.080 Uiso 1 1 calc R . .
C12 C 0.3204(7) 0.4349(6) 0.2414(4) 0.0783(14) Uani 1 1 d . . .
H12A H 0.4603 0.4606 0.2638 0.094 Uiso 1 1 calc R . .
H12B H 0.2580 0.3021 0.2284 0.094 Uiso 1 1 calc R . .
C11 C 0.3037(6) 0.5294(6) 0.1455(3) 0.0657(12) Uani 1 1 d . . .
H11A H 0.4108 0.5278 0.1064 0.079 Uiso 1 1 calc R . .
H11B H 0.1779 0.4610 0.1065 0.079 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'
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
C6 Fe1 C7 89.07(17) . . ?
C6 Fe1 N1 93.43(14) . . ?
C7 Fe1 N1 175.94(16) . . ?
C6 Fe1 N2 174.27(14) . . ?
C7 Fe1 N2 95.00(15) . . ?
N1 Fe1 N2 82.74(11) . . ?
C6 Fe1 S1 91.64(13) . . ?
C7 Fe1 S1 88.81(15) . . ?
N1 Fe1 S1 94.32(9) . . ?
N2 Fe1 S1 84.43(10) . . ?
C6 Fe1 S2 95.65(13) . . ?
C7 Fe1 S2 87.92(15) . . ?
N1 Fe1 S2 88.64(9) . . ?
N2 Fe1 S2 88.55(10) . . ?
S1 Fe1 S2 171.96(4) . . ?
C10 S2 Fe1 95.29(15) . . ?
C12 S1 Fe1 99.60(17) . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C8 115.6(3) . . ?
C4 C5 C8 122.2(3) . . ?
C1 C2 C3 118.5(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 N1 C1 116.9(3) . . ?
C5 N1 Fe1 115.5(2) . . ?
C1 N1 Fe1 127.5(2) . . ?
O2 C7 Fe1 177.8(4) . . ?
O1 C6 Fe1 178.7(4) . . ?
C5 C8 N2 112.2(3) . . ?
C5 C8 H8A 109.2 . . ?
N2 C8 H8A 109.2 . . ?
C5 C8 H8B 109.2 . . ?
N2 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 N2 C9 110.3(3) . . ?
C8 N2 C11 108.0(3) . . ?
C9 N2 C11 109.1(3) . . ?
C8 N2 Fe1 109.2(2) . . ?
C9 N2 Fe1 110.5(2) . . ?
C11 N2 Fe1 109.7(2) . . ?
C9 C10 S2 109.0(3) . . ?
C9 C10 H10A 109.9 . . ?
S2 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
S2 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N2 C9 C10 110.6(3) . . ?
N2 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C11 C12 S1 112.3(3) . . ?
C11 C12 H12A 109.1 . . ?
S1 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
S1 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N2 C11 C12 112.0(3) . . ?
N2 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
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
Fe1 C6 1.751(4) . ?
Fe1 C7 1.755(4) . ?
Fe1 N1 2.005(3) . ?
Fe1 N2 2.039(3) . ?
Fe1 S1 2.3067(11) . ?
Fe1 S2 2.3089(12) . ?
S2 C10 1.811(4) . ?
S1 C12 1.816(5) . ?
C1 N1 1.352(4) . ?
C1 C2 1.366(5) . ?
C1 H1 0.9300 . ?
C5 N1 1.348(4) . ?
C5 C4 1.382(5) . ?
C5 C8 1.488(5) . ?
C2 C3 1.378(6) . ?
C2 H2 0.9300 . ?
C4 C3 1.377(6) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C7 O2 1.141(4) . ?
C6 O1 1.141(4) . ?
C8 N2 1.489(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N2 C9 1.491(5) . ?
N2 C11 1.501(5) . ?
C10 C9 1.511(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C11 1.515(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
