#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312223.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_4312223
loop_
_publ_author_name
'Richard D. Adams'
'Shaobin Miao'
_publ_section_title
;
 Metal Carbonyl Derivatives of Sulfur-Containing Quinones and
 Hydroquinones: Synthesis, Structures, and Electrochemical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8414
_journal_page_last               8426
_journal_paper_doi               10.1021/ic048880w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C12 H4 Fe2 O8 S2'
_chemical_formula_weight         451.97
_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                 107.068(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8389(9)
_cell_length_b                   10.8791(8)
_cell_length_c                   12.8949(10)
_cell_measurement_reflns_used    5630
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.50
_cell_volume                     1587.7(2)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16467
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0293
_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)+(0.0393P)²+0.2544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                3492
_reflns_number_total             3955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048880wsi20040816_124511.cif
_cod_data_source_block           p21c
_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_database_code               4312223
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
Fe1 Fe 0.73867(2) 0.26721(2) 0.08731(2) 0.03510(8) Uani 1 1 d . . .
Fe2 Fe 0.71978(2) 0.45066(2) 0.19537(2) 0.03490(8) Uani 1 1 d . . .
S1 S 0.86013(4) 0.43140(4) 0.10885(3) 0.03404(11) Uani 1 1 d . . .
S2 S 0.80545(4) 0.27309(4) 0.27132(3) 0.03497(11) Uani 1 1 d . . .
O1 O 0.53704(19) 0.1159(2) 0.09366(19) 0.0936(7) Uani 1 1 d . . .
O2 O 0.60827(15) 0.35727(17) -0.12843(12) 0.0617(4) Uani 1 1 d . . .
O3 O 0.89448(17) 0.08083(16) 0.03614(16) 0.0682(5) Uani 1 1 d . . .
O4 O 0.59246(14) 0.61551(15) 0.02174(14) 0.0606(4) Uani 1 1 d . . .
O5 O 0.50523(18) 0.3902(2) 0.2538(2) 0.0867(7) Uani 1 1 d . . .
O6 O 0.8219(2) 0.63565(17) 0.36260(14) 0.0833(6) Uani 1 1 d . . .
O12 O 1.01402(14) 0.18480(14) 0.45063(11) 0.0437(3) Uani 1 1 d . . .
O15 O 1.13236(14) 0.46741(15) 0.14082(13) 0.0467(3) Uani 1 1 d . . .
C1 C 0.6159(2) 0.1734(2) 0.09224(19) 0.0556(6) Uani 1 1 d . . .
C2 C 0.65968(18) 0.3207(2) -0.04587(16) 0.0426(4) Uani 1 1 d . . .
C3 C 0.8335(2) 0.15088(19) 0.05488(16) 0.0441(4) Uani 1 1 d . . .
C4 C 0.64028(17) 0.55175(18) 0.09037(17) 0.0417(4) Uani 1 1 d . . .
C5 C 0.5886(2) 0.4144(2) 0.2319(2) 0.0519(5) Uani 1 1 d . . .
C6 C 0.7839(2) 0.5637(2) 0.29937(17) 0.0508(5) Uani 1 1 d . . .
C10 C 0.98439(15) 0.38009(16) 0.21507(14) 0.0323(3) Uani 1 1 d . . .
C11 C 0.95757(16) 0.30662(16) 0.29305(14) 0.0328(4) Uani 1 1 d . . .
C12 C 1.04595(17) 0.26002(16) 0.37865(14) 0.0351(4) Uani 1 1 d . . .
C13 C 1.16256(18) 0.29036(19) 0.38717(16) 0.0409(4) Uani 1 1 d . . .
C14 C 1.18894(19) 0.36142(19) 0.30956(17) 0.0415(4) Uani 1 1 d . . .
C15 C 1.10003(16) 0.40627(17) 0.22130(14) 0.0353(4) Uani 1 1 d . . .
H12 H 1.065(2) 0.161(2) 0.491(2) 0.058(8) Uiso 1 1 d . . .
H13 H 1.220(2) 0.263(2) 0.4443(19) 0.053(7) Uiso 1 1 d . . .
H14 H 1.256(2) 0.379(2) 0.314(2) 0.060(8) Uiso 1 1 d . . .
H15 H 1.090(3) 0.517(3) 0.119(2) 0.066(9) Uiso 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 91.06(10) . . ?
C1 Fe1 C3 99.98(11) . . ?
C2 Fe1 C3 100.90(9) . . ?
C1 Fe1 S1 159.99(8) . . ?
C2 Fe1 S1 89.73(7) . . ?
C3 Fe1 S1 99.50(7) . . ?
C1 Fe1 S2 90.93(8) . . ?
C2 Fe1 S2 156.15(7) . . ?
C3 Fe1 S2 102.16(7) . . ?
S1 Fe1 S2 80.525(18) . . ?
C1 Fe1 Fe2 103.32(8) . . ?
C2 Fe1 Fe2 99.72(7) . . ?
C3 Fe1 Fe2 148.40(7) . . ?
S1 Fe1 Fe2 56.901(15) . . ?
S2 Fe1 Fe2 56.759(14) . . ?
C4 Fe2 C5 91.75(10) . . ?
C4 Fe2 C6 98.99(9) . . ?
C5 Fe2 C6 99.31(11) . . ?
C4 Fe2 S2 157.40(7) . . ?
C5 Fe2 S2 90.64(7) . . ?
C6 Fe2 S2 102.79(7) . . ?
C4 Fe2 S1 89.03(7) . . ?
C5 Fe2 S1 157.68(8) . . ?
C6 Fe2 S1 102.60(8) . . ?
S2 Fe2 S1 80.453(18) . . ?
C4 Fe2 Fe1 100.61(7) . . ?
C5 Fe2 Fe1 101.44(8) . . ?
C6 Fe2 Fe1 150.85(8) . . ?
S2 Fe2 Fe1 56.939(15) . . ?
S1 Fe2 Fe1 56.590(14) . . ?
C10 S1 Fe1 101.49(6) . . ?
C10 S1 Fe2 102.12(6) . . ?
Fe1 S1 Fe2 66.509(16) . . ?
C11 S2 Fe2 101.38(6) . . ?
C11 S2 Fe1 101.33(6) . . ?
Fe2 S2 Fe1 66.302(15) . . ?
O1 C1 Fe1 178.5(3) . . ?
O2 C2 Fe1 177.84(19) . . ?
O3 C3 Fe1 178.2(2) . . ?
O4 C4 Fe2 177.69(19) . . ?
O5 C5 Fe2 178.9(3) . . ?
O6 C6 Fe2 178.5(2) . . ?
C15 C10 C11 120.67(16) . . ?
C15 C10 S1 124.25(14) . . ?
C11 C10 S1 115.06(13) . . ?
C12 C11 C10 120.67(16) . . ?
C12 C11 S2 123.21(14) . . ?
C10 C11 S2 116.06(13) . . ?
O12 C12 C11 117.85(17) . . ?
O12 C12 C13 123.52(17) . . ?
C11 C12 C13 118.63(17) . . ?
C14 C13 C12 120.61(18) . . ?
C13 C14 C15 120.98(19) . . ?
C10 C15 O15 123.15(17) . . ?
C10 C15 C14 118.38(17) . . ?
O15 C15 C14 118.32(17) . . ?
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 C1 1.792(2) . ?
Fe1 C2 1.794(2) . ?
Fe1 C3 1.820(2) . ?
Fe1 S1 2.2586(5) . ?
Fe1 S2 2.2712(5) . ?
Fe1 Fe2 2.4815(4) . ?
Fe2 C4 1.783(2) . ?
Fe2 C5 1.794(2) . ?
Fe2 C6 1.814(2) . ?
Fe2 S2 2.2666(5) . ?
Fe2 S1 2.2667(5) . ?
S1 C10 1.7802(17) . ?
S2 C11 1.7773(18) . ?
O1 C1 1.128(3) . ?
O2 C2 1.132(2) . ?
O3 C3 1.124(3) . ?
O4 C4 1.136(2) . ?
O5 C5 1.134(3) . ?
O6 C6 1.124(3) . ?
O12 C12 1.371(2) . ?
O15 C15 1.378(2) . ?
C10 C15 1.377(2) . ?
C10 C11 1.392(2) . ?
C11 C12 1.376(2) . ?
C12 C13 1.392(3) . ?
C13 C14 1.371(3) . ?
C14 C15 1.392(3) . ?
