#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512641.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_1512641
loop_
_publ_author_name
'Xiufeng Wang'
'Zhenhong Wei'
'Xiujuan Jiang'
'Jia Zhao'
'Xiaoming Liu'
_publ_section_title
;
 Synthesis and characterisation of hexacarbonyl 2-phenylethene-1,
 1-dithiolatodiiron
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              112
_journal_page_last               117
_journal_paper_doi               10.1016/j.ica.2012.06.042
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C14 H6 Fe2 O6 S2'
_chemical_formula_sum            'C14 H6 Fe2 O6 S2'
_chemical_formula_weight         446.03
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1970(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2281(7)
_cell_length_b                   11.6337(6)
_cell_length_c                   11.1937(6)
_cell_measurement_reflns_used    8180
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.351
_cell_volume                     1689.83(15)
_computing_cell_refinement       'SAINT, v6.0 (Bruker AXS, 2004)'
_computing_data_collection       'SMART, v6.0 (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT, v6.0 (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex-II CCD diffractometer'
_diffrn_measurement_method       'Thin slice φ & ω 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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15608
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, v2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.869
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4236
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0288
_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)+(0.0454P)²+0.7813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3572
_reflns_number_total             4236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-112-117.cif
_cod_data_source_block           t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512641
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
Fe2 Fe 0.35931(2) 0.68347(2) 0.09427(3) 0.04146(9) Uani 1 1 d .
Fe1 Fe 0.25259(2) 0.51324(2) 0.12185(3) 0.04014(9) Uani 1 1 d .
S2 S 0.19584(4) 0.65844(5) -0.01149(4) 0.04017(12) Uani 1 1 d .
S1 S 0.25656(4) 0.67560(5) 0.23500(5) 0.04632(13) Uani 1 1 d .
C9 C -0.00744(19) 0.8269(2) 0.0248(2) 0.0538(5) Uani 1 1 d .
O3 O 0.31599(18) 0.36130(19) -0.0584(2) 0.0797(6) Uani 1 1 d .
C6 C 0.37349(19) 0.8367(2) 0.0724(3) 0.0588(6) Uani 1 1 d .
C5 C 0.41677(17) 0.6350(2) -0.0289(2) 0.0528(5) Uani 1 1 d .
C14 C -0.1063(2) 0.8319(2) 0.0475(3) 0.0644(7) Uani 1 1 d .
H14 H -0.1183 0.8098 0.1233 0.077 Uiso 1 1 calc R
O6 O 0.38175(19) 0.93124(18) 0.0554(3) 0.0945(7) Uani 1 1 d .
O5 O 0.45189(17) 0.6039(2) -0.1081(2) 0.0794(6) Uani 1 1 d .
C2 C 0.33074(19) 0.4341(2) 0.2437(2) 0.0541(5) Uani 1 1 d .
O4 O 0.54522(15) 0.6431(2) 0.2787(2) 0.0835(6) Uani 1 1 d .
O2 O 0.37926(18) 0.3845(2) 0.3212(2) 0.0850(6) Uani 1 1 d .
O1 O 0.04905(15) 0.41868(19) 0.1361(2) 0.0810(6) Uani 1 1 d .
C3 C 0.28974(19) 0.4199(2) 0.0105(2) 0.0527(5) Uani 1 1 d .
C10 C 0.0092(2) 0.8608(2) -0.0898(3) 0.0606(6) Uani 1 1 d .
H10 H 0.0751 0.8583 -0.1071 0.073 Uiso 1 1 calc R
C4 C 0.47416(17) 0.6582(2) 0.2062(2) 0.0542(5) Uani 1 1 d .
C7 C 0.15506(18) 0.7256(2) 0.1148(2) 0.0523(5) Uani 1 1 d .
C1 C 0.12823(19) 0.4532(2) 0.1314(2) 0.0533(5) Uani 1 1 d .
C8 C 0.07523(19) 0.7887(2) 0.1255(2) 0.0564(6) Uani 1 1 d .
H8 H 0.0701 0.8116 0.2038 0.068 Uiso 1 1 calc R
C13 C -0.1861(2) 0.8685(3) -0.0392(3) 0.0723(7) Uani 1 1 d .
H13 H -0.2523 0.8703 -0.0227 0.087 Uiso 1 1 calc R
C11 C -0.0734(2) 0.8984(2) -0.1775(3) 0.0661(7) Uani 1 1 d .
H11 H -0.0632 0.9204 -0.2541 0.079 Uiso 1 1 calc R
C12 C -0.1696(2) 0.9026(3) -0.1507(3) 0.0711(8) Uani 1 1 d .
H12 H -0.2246 0.9291 -0.2090 0.085 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
C5 Fe2 C4 93.30(11)
C5 Fe2 C6 97.79(12)
C4 Fe2 C6 99.16(11)
C5 Fe2 S2 93.54(8)
C4 Fe2 S2 158.85(8)
C6 Fe2 S2 99.70(8)
C5 Fe2 S1 157.13(8)
C4 Fe2 S1 92.78(8)
C6 Fe2 S1 102.97(10)
S2 Fe2 S1 73.71(2)
C5 Fe2 Fe1 100.41(8)
C4 Fe2 Fe1 101.94(8)
C6 Fe2 Fe1 151.13(8)
S2 Fe2 Fe1 57.104(16)
S1 Fe2 Fe1 56.735(17)
C3 Fe1 C2 91.30(11)
C3 Fe1 C1 100.51(11)
C2 Fe1 C1 98.79(11)
C3 Fe1 S1 155.88(8)
C2 Fe1 S1 93.16(8)
C1 Fe1 S1 102.20(8)
C3 Fe1 S2 95.35(8)
C2 Fe1 S2 160.60(8)
C1 Fe1 S2 97.88(8)
S1 Fe1 S2 73.62(2)
C3 Fe1 Fe2 99.04(8)
C2 Fe1 Fe2 104.22(8)
C1 Fe1 Fe2 149.29(8)
S1 Fe1 Fe2 56.908(18)
S2 Fe1 Fe2 56.757(16)
C7 S2 Fe2 86.26(8)
C7 S2 Fe1 85.29(8)
Fe2 S2 Fe1 66.139(17)
C7 S1 Fe1 85.36(8)
C7 S1 Fe2 85.92(8)
Fe1 S1 Fe2 66.357(18)
C14 C9 C10 118.7(2)
C14 C9 C8 117.3(2)
C10 C9 C8 124.0(2)
O6 C6 Fe2 178.0(3)
O5 C5 Fe2 179.0(2)
C13 C14 C9 121.0(3)
C13 C14 H14 119.5
C9 C14 H14 119.5
O2 C2 Fe1 179.3(2)
O3 C3 Fe1 178.1(2)
C11 C10 C9 119.6(2)
C11 C10 H10 120.2
C9 C10 H10 120.2
O4 C4 Fe2 178.4(3)
C8 C7 S2 133.6(2)
C8 C7 S1 127.5(2)
S2 C7 S1 98.83(12)
O1 C1 Fe1 177.9(2)
C7 C8 C9 126.0(2)
C7 C8 H8 117.0
C9 C8 H8 117.0
C14 C13 C12 120.3(3)
C14 C13 H13 119.9
C12 C13 H13 119.9
C12 C11 C10 119.7(3)
C12 C11 H11 120.1
C10 C11 H11 120.1
C11 C12 C13 120.7(3)
C11 C12 H12 119.6
C13 C12 H12 119.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe2 C5 1.790(3)
Fe2 C4 1.796(2)
Fe2 C6 1.814(3)
Fe2 S2 2.2734(6)
Fe2 S1 2.2735(6)
Fe2 Fe1 2.4859(4)
Fe1 C3 1.793(2)
Fe1 C2 1.797(3)
Fe1 C1 1.809(2)
Fe1 S1 2.2690(6)
Fe1 S2 2.2824(6)
S2 C7 1.788(2)
S1 C7 1.803(3)
C9 C14 1.381(4)
C9 C10 1.399(4)
C9 C8 1.479(3)
O3 C3 1.133(3)
C6 O6 1.126(3)
C5 O5 1.137(3)
C14 C13 1.356(4)
C14 H14 0.9300
C2 O2 1.132(3)
O4 C4 1.130(3)
O1 C1 1.132(3)
C10 C11 1.390(4)
C10 H10 0.9300
C7 C8 1.310(3)
C8 H8 0.9300
C13 C12 1.367(4)
C13 H13 0.9300
C11 C12 1.364(4)
C11 H11 0.9300
C12 H12 0.9300
