#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:34:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179754 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/50/7005029.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_7005029
loop_
_publ_author_name
'Jiang, Shi'
'Liu, Jianhui'
'Shi, Yu'
'Wang, Zhen'
'Akermark, Björn'
'Sun, Licheng'
_publ_section_title
;
 Fe-S complexes containing five-membered heterocycles: novel models for
 the active site of hydrogenases with unusual low reduction potential.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              896
_journal_page_last               902
_journal_paper_doi               10.1039/b615037c
_journal_year                    2007
_chemical_formula_moiety         'C13 H8 Br Fe2 N O6 S3'
_chemical_formula_sum            'C13 H8 Br Fe2 N O6 S3'
_chemical_formula_weight         561.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.265(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.160(4)
_cell_length_b                   18.101(8)
_cell_length_c                   12.148(6)
_cell_measurement_reflns_used    1992
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      22.10
_cell_measurement_theta_min      2.25
_cell_volume                     1901.4(15)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1125
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11402
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.986
_exptl_absorpt_correction_T_max  0.8317
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.790
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.790
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0433
_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)+(0.0156P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                2402
_reflns_number_total             4300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615037c.txt
_cod_data_source_block           Brthiophene
_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_cell_volume        1901.3(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7005029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Br Br 0.80547(8) 0.62395(3) 0.76605(6) 0.0846(2) Uani 1 1 d . . .
Fe1 Fe 0.51034(7) 0.17329(3) 0.48526(5) 0.03931(18) Uani 1 1 d . . .
Fe2 Fe 0.74089(7) 0.14096(3) 0.42753(5) 0.03658(17) Uani 1 1 d . . .
S1 S 0.58103(13) 0.23634(6) 0.35189(10) 0.0409(3) Uani 1 1 d . . .
S2 S 0.75728(12) 0.19131(6) 0.60060(9) 0.0385(3) Uani 1 1 d . . .
S3 S 0.93437(14) 0.48240(7) 0.68507(11) 0.0502(3) Uani 1 1 d . . .
N N 0.8265(4) 0.31470(18) 0.4960(3) 0.0401(9) Uani 1 1 d . . .
O5 O 0.5812(4) 0.06828(17) 0.2051(3) 0.0591(9) Uani 1 1 d . . .
O6 O 1.0347(4) 0.1881(2) 0.4002(3) 0.0766(12) Uani 1 1 d . . .
C1 C 0.3970(5) 0.2366(2) 0.5369(4) 0.0451(12) Uani 1 1 d . . .
C2 C 0.5098(5) 0.0972(3) 0.5768(4) 0.0512(13) Uani 1 1 d . . .
C3 C 0.3560(6) 0.1363(3) 0.3655(5) 0.0523(12) Uani 1 1 d . . .
C4 C 0.8023(5) 0.0556(3) 0.4966(4) 0.0477(12) Uani 1 1 d . . .
C5 C 0.6472(5) 0.0954(2) 0.2914(4) 0.0421(11) Uani 1 1 d . . .
C6 C 0.9212(6) 0.1709(3) 0.4110(4) 0.0483(12) Uani 1 1 d . . .
C7 C 0.6771(5) 0.3225(2) 0.4076(4) 0.0439(11) Uani 1 1 d . . .
H7A H 0.6894 0.3504 0.3430 0.053 Uiso 1 1 calc R . .
H7B H 0.6110 0.3510 0.4396 0.053 Uiso 1 1 calc R . .
C8 C 0.8194(5) 0.2874(2) 0.6048(4) 0.0447(11) Uani 1 1 d . . .
H8A H 0.7485 0.3181 0.6289 0.054 Uiso 1 1 calc R . .
H8B H 0.9209 0.2923 0.6633 0.054 Uiso 1 1 calc R . .
C9 C 0.9237(5) 0.3809(2) 0.5074(4) 0.0505(12) Uani 1 1 d . . .
H9A H 0.9378 0.3901 0.4328 0.061 Uiso 1 1 calc R . .
H9B H 1.0247 0.3704 0.5635 0.061 Uiso 1 1 calc R . .
C10 C 0.8635(5) 0.4503(2) 0.5444(4) 0.0434(11) Uani 1 1 d . . .
C11 C 0.7494(6) 0.4949(3) 0.4792(4) 0.0572(14) Uani 1 1 d . . .
H11A H 0.6969 0.4872 0.4003 0.069 Uiso 1 1 calc R . .
C12 C 0.7179(6) 0.5543(2) 0.5432(5) 0.0586(14) Uani 1 1 d . . .
H12A H 0.6417 0.5895 0.5111 0.070 Uiso 1 1 calc R . .
C13 C 0.8082(5) 0.5548(2) 0.6534(4) 0.0506(12) Uani 1 1 d . . .
O2 O 0.5144(5) 0.04732(19) 0.6359(4) 0.0795(12) Uani 1 1 d . . .
O1 O 0.3222(4) 0.27534(19) 0.5688(3) 0.0706(11) Uani 1 1 d . . .
O3 O 0.2623(4) 0.1144(2) 0.2852(3) 0.0766(12) Uani 1 1 d . . .
O4 O 0.8407(5) -0.0009(2) 0.5397(3) 0.0769(12) 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'
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'
Br Br -0.2901 2.4595 '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
C2 Fe1 C3 93.1(2) . . ?
C2 Fe1 C1 98.9(2) . . ?
C3 Fe1 C1 97.5(2) . . ?
C2 Fe1 S1 155.47(16) . . ?
C3 Fe1 S1 86.67(16) . . ?
C1 Fe1 S1 105.42(15) . . ?
C2 Fe1 S2 86.14(16) . . ?
C3 Fe1 S2 156.83(15) . . ?
C1 Fe1 S2 105.53(15) . . ?
S1 Fe1 S2 84.61(5) . . ?
C2 Fe1 Fe2 99.88(15) . . ?
C3 Fe1 Fe2 101.41(15) . . ?
C1 Fe1 Fe2 152.44(14) . . ?
S1 Fe1 Fe2 56.35(4) . . ?
S2 Fe1 Fe2 56.13(4) . . ?
C4 Fe2 C5 90.9(2) . . ?
C4 Fe2 C6 99.0(2) . . ?
C5 Fe2 C6 102.2(2) . . ?
C4 Fe2 S2 89.89(15) . . ?
C5 Fe2 S2 155.79(15) . . ?
C6 Fe2 S2 101.55(14) . . ?
C4 Fe2 S1 158.35(16) . . ?
C5 Fe2 S1 85.82(14) . . ?
C6 Fe2 S1 102.64(15) . . ?
S2 Fe2 S1 84.54(5) . . ?
C4 Fe2 Fe1 103.79(16) . . ?
C5 Fe2 Fe1 100.06(14) . . ?
C6 Fe2 Fe1 147.69(15) . . ?
S2 Fe2 Fe1 56.37(4) . . ?
S1 Fe2 Fe1 56.00(4) . . ?
C7 S1 Fe1 112.89(15) . . ?
C7 S1 Fe2 109.72(15) . . ?
Fe1 S1 Fe2 67.65(4) . . ?
C8 S2 Fe2 109.65(14) . . ?
C8 S2 Fe1 113.22(15) . . ?
Fe2 S2 Fe1 67.50(4) . . ?
C13 S3 C10 91.7(2) . . ?
C8 N C7 113.6(4) . . ?
C8 N C9 113.8(3) . . ?
C7 N C9 112.7(3) . . ?
O1 C1 Fe1 178.2(4) . . ?
O2 C2 Fe1 177.6(5) . . ?
O3 C3 Fe1 176.0(5) . . ?
O4 C4 Fe2 178.7(4) . . ?
O5 C5 Fe2 176.6(4) . . ?
O6 C6 Fe2 178.5(5) . . ?
N C7 S1 114.8(3) . . ?
N C7 H7A 108.6 . . ?
S1 C7 H7A 108.6 . . ?
N C7 H7B 108.6 . . ?
S1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
N C8 S2 114.3(3) . . ?
N C8 H8A 108.7 . . ?
S2 C8 H8A 108.7 . . ?
N C8 H8B 108.7 . . ?
S2 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N C9 C10 116.0(4) . . ?
N C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
N C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 128.0(4) . . ?
C11 C10 S3 110.3(4) . . ?
C9 C10 S3 121.8(3) . . ?
C10 C11 C12 113.1(5) . . ?
C10 C11 H11A 123.5 . . ?
C12 C11 H11A 123.5 . . ?
C13 C12 C11 112.9(4) . . ?
C13 C12 H12A 123.5 . . ?
C11 C12 H12A 123.5 . . ?
C12 C13 S3 112.0(4) . . ?
C12 C13 Br 126.4(4) . . ?
S3 C13 Br 121.6(3) . . ?
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
Br C13 1.861(5) . ?
Fe1 C2 1.772(5) . ?
Fe1 C3 1.790(5) . ?
Fe1 C1 1.793(5) . ?
Fe1 S1 2.2448(14) . ?
Fe1 S2 2.2571(15) . ?
Fe1 Fe2 2.5042(12) . ?
Fe2 C4 1.760(5) . ?
Fe2 C5 1.793(5) . ?
Fe2 C6 1.812(5) . ?
Fe2 S2 2.2506(15) . ?
Fe2 S1 2.2541(14) . ?
S1 C7 1.808(4) . ?
S2 C8 1.826(4) . ?
S3 C13 1.705(5) . ?
S3 C10 1.717(5) . ?
N C8 1.433(5) . ?
N C7 1.441(5) . ?
N C9 1.472(5) . ?
O5 C5 1.135(5) . ?
O6 C6 1.133(5) . ?
C1 O1 1.134(5) . ?
C2 O2 1.145(5) . ?
C3 O3 1.138(5) . ?
C4 O4 1.149(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.498(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.351(6) . ?
C11 C12 1.411(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.321(6) . ?
C12 H12A 0.9300 . ?
