#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:55:25 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195119 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/22/7042230.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_7042230
loop_
_publ_author_name
'Ji, Xiaoxiao'
'Tong, Peng'
'Yang, Dawei'
'Wang, Baomin'
'Zhao, Jinfeng'
'Li, Yang'
'Qu, Jingping'
_publ_section_title
;
 Synthesis, structural characterization and conversion of dinuclear
 iron-sulfur clusters containing the disulfide ligand:
 [Cp*Fe(μ-η(2):η(2)-bdt)(cis-μ-η(1):η(1)-S2)FeCp*],
 [Cp*Fe(μ-S(C6H4S2))(cis-μ-η(1):η(1)-S2)FeCp*], and
 [{Cp*Fe(bdt)}2(trans-μ-η(1):η(1)-S2)].
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3820
_journal_page_last               3824
_journal_paper_doi               10.1039/c7dt00450h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C26 H34 Fe2 S5'
_chemical_formula_weight         618.53
_chemical_name_common            3
_chemical_name_systematic        '[Cp*Fe(?-S(C6H4S2)(?-S2)FeCp*]'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-16 deposited with the CCDC.
2017-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.281(5)
_cell_length_b                   21.433(7)
_cell_length_c                   8.290(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2715.1(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'pi 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  0.0923
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17040
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.6756
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.225
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0617
_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)+(0.0200P)²+2.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                1886
_reflns_number_total             3184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt00450h2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7042228--7042230.cif.'
_cod_original_sg_symbol_H-M      pnma
_cod_database_code               7042230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
Fe1 Fe 0.03345(4) 0.16376(3) 0.38684(8) 0.0510(2) Uani 1 1 d .
S1 S 0.14669(18) 0.19462(13) 0.2562(4) 0.0563(7) Uani 0.50 1 d P
S2 S 0.17103(15) 0.28364(13) 0.3391(3) 0.0490(6) Uani 0.50 1 d P
S3 S 0.02159(9) 0.2500 0.54936(18) 0.0416(4) Uani 1 2 d S
S4 S -0.04717(10) 0.20397(6) 0.20697(18) 0.0775(5) Uani 1 1 d .
C1 C 0.0964(3) 0.0882(2) 0.5055(7) 0.0636(14) Uani 1 1 d .
C2 C 0.0737(3) 0.0728(2) 0.3433(7) 0.0645(14) Uani 1 1 d .
C3 C -0.0177(3) 0.0762(2) 0.3304(6) 0.0624(13) Uani 1 1 d .
C4 C -0.0523(3) 0.0950(2) 0.4820(6) 0.0603(13) Uani 1 1 d .
C5 C 0.0182(4) 0.1014(2) 0.5907(6) 0.0621(13) Uani 1 1 d .
C6 C 0.1869(4) 0.0863(3) 0.5774(9) 0.097(2) Uani 1 1 d .
H6A H 0.1879 0.1104 0.6749 0.146 Uiso 1 1 calc R
H6B H 0.2281 0.1034 0.5018 0.146 Uiso 1 1 calc R
H6C H 0.2024 0.0439 0.6011 0.146 Uiso 1 1 calc R
C7 C 0.1353(4) 0.0509(3) 0.2141(8) 0.094(2) Uani 1 1 d .
H7A H 0.1336 0.0062 0.2080 0.141 Uiso 1 1 calc R
H7B H 0.1936 0.0643 0.2395 0.141 Uiso 1 1 calc R
H7C H 0.1180 0.0683 0.1123 0.141 Uiso 1 1 calc R
C8 C -0.0719(4) 0.0568(3) 0.1863(7) 0.0853(17) Uani 1 1 d .
H8A H -0.0953 0.0158 0.2042 0.128 Uiso 1 1 calc R
H8B H -0.0358 0.0564 0.0916 0.128 Uiso 1 1 calc R
H8C H -0.1191 0.0858 0.1718 0.128 Uiso 1 1 calc R
C9 C -0.1478(3) 0.1031(3) 0.5200(8) 0.0879(18) Uani 1 1 d .
H9A H -0.1736 0.0631 0.5405 0.132 Uiso 1 1 calc R
H9B H -0.1766 0.1225 0.4301 0.132 Uiso 1 1 calc R
H9C H -0.1540 0.1291 0.6138 0.132 Uiso 1 1 calc R
C10 C 0.0089(4) 0.1168(2) 0.7646(6) 0.0870(18) Uani 1 1 d .
H10A H -0.0170 0.0821 0.8202 0.130 Uiso 1 1 calc R
H10B H -0.0279 0.1528 0.7764 0.130 Uiso 1 1 calc R
H10C H 0.0655 0.1254 0.8096 0.130 Uiso 1 1 calc R
C11 C 0.2824(4) 0.2500 0.6049(11) 0.105(3) Uani 1 2 d S
H11A H 0.3303 0.2500 0.5357 0.127 Uiso 1 2 calc SR
C12 C 0.1977(4) 0.2500 0.5408(9) 0.098(3) Uani 1 2 d S
C13 C 0.1262(3) 0.2500 0.6423(7) 0.0435(15) Uani 1 2 d S
C14 C 0.1415(4) 0.2500 0.8036(8) 0.067(2) Uani 1 2 d S
H14A H 0.0943 0.2500 0.8743 0.081 Uiso 1 2 calc SR
C15 C 0.2258(4) 0.2500 0.8658(9) 0.072(2) Uani 1 2 d S
H15A H 0.2349 0.2500 0.9767 0.086 Uiso 1 2 calc SR
C16 C 0.2951(4) 0.2500 0.7624(10) 0.068(2) Uani 1 2 d S
H16A H 0.3518 0.2500 0.8031 0.082 Uiso 1 2 calc SR
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'
Fe Fe 0.3463 0.8444 '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'
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
C2 Fe1 C3 39.37(18) . .
C2 Fe1 S4 115.60(16) . .
C3 Fe1 S4 89.46(14) . .
C2 Fe1 C4 66.18(19) . .
C3 Fe1 C4 39.48(19) . .
S4 Fe1 C4 100.65(15) . .
C2 Fe1 C1 39.74(19) . .
C3 Fe1 C1 65.67(19) . .
S4 Fe1 C1 154.13(15) . .
C4 Fe1 C1 65.11(19) . .
C2 Fe1 S1 87.87(16) . .
C3 Fe1 S1 117.79(17) . .
S4 Fe1 S1 89.33(10) . .
C4 Fe1 S1 154.03(15) . .
C1 Fe1 S1 95.93(17) . .
C2 Fe1 C5 65.71(19) . .
C3 Fe1 C5 65.16(19) . .
S4 Fe1 C5 137.51(16) . .
C4 Fe1 C5 38.39(18) . .
C1 Fe1 C5 38.55(18) . .
S1 Fe1 C5 132.11(17) . .
C2 Fe1 S3 151.90(16) . .
C3 Fe1 S3 145.79(15) . .
S4 Fe1 S3 92.27(6) . .
C4 Fe1 S3 106.97(14) . .
C1 Fe1 S3 112.18(15) . .
S1 Fe1 S3 96.40(9) . .
C5 Fe1 S3 91.73(14) . .
C2 Fe1 S2 98.74(16) . 8_565
C3 Fe1 S2 135.10(16) . 8_565
S4 Fe1 S2 101.58(8) . 8_565
C4 Fe1 S2 157.04(15) . 8_565
C1 Fe1 S2 92.14(15) . 8_565
S1 Fe1 S2 21.96(8) . 8_565
C5 Fe1 S2 120.59(16) . 8_565
S3 Fe1 S2 77.83(8) . 8_565
S2 S1 S2 36.9(2) 8_565 .
S2 S1 Fe1 96.1(3) 8_565 .
S2 S1 Fe1 105.23(14) . .
S2 S1 S1 59.2(3) 8_565 8_565
S2 S1 S1 22.26(10) . 8_565
Fe1 S1 S1 107.96(8) . 8_565
S1 S2 S2 120.8(3) 8_565 8_565
S1 S2 C12 164.6(4) 8_565 .
S2 S2 C12 67.27(12) 8_565 .
S1 S2 S1 98.6(3) 8_565 .
S2 S2 S1 22.26(10) 8_565 .
C12 S2 S1 88.88(15) . .
S1 S2 Fe1 61.9(2) 8_565 8_565
S2 S2 Fe1 117.79(6) 8_565 8_565
C12 S2 Fe1 102.9(2) . 8_565
S1 S2 Fe1 109.22(14) . 8_565
C13 S3 Fe1 100.58(12) . .
C13 S3 Fe1 100.58(12) . 8_565
Fe1 S3 Fe1 107.34(7) . 8_565
S4 S4 Fe1 114.02(4) 8_565 .
C5 C1 C2 108.1(4) . .
C5 C1 C6 125.7(5) . .
C2 C1 C6 126.1(5) . .
C5 C1 Fe1 72.4(3) . .
C2 C1 Fe1 68.3(3) . .
C6 C1 Fe1 128.3(4) . .
C3 C2 C1 107.5(5) . .
C3 C2 C7 125.9(5) . .
C1 C2 C7 126.3(5) . .
C3 C2 Fe1 70.7(3) . .
C1 C2 Fe1 71.9(3) . .
C7 C2 Fe1 127.1(4) . .
C2 C3 C4 108.6(4) . .
C2 C3 C8 126.3(5) . .
C4 C3 C8 124.9(5) . .
C2 C3 Fe1 69.9(3) . .
C4 C3 Fe1 71.7(3) . .
C8 C3 Fe1 129.0(4) . .
C5 C4 C3 107.9(4) . .
C5 C4 C9 126.6(5) . .
C3 C4 C9 125.4(5) . .
C5 C4 Fe1 72.5(3) . .
C3 C4 Fe1 68.9(3) . .
C9 C4 Fe1 126.7(4) . .
C4 C5 C1 107.9(4) . .
C4 C5 C10 124.6(5) . .
C1 C5 C10 127.5(5) . .
C4 C5 Fe1 69.2(3) . .
C1 C5 Fe1 69.1(3) . .
C10 C5 Fe1 129.1(3) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 120.8(7) . .
C16 C11 H11A 119.6 . .
C12 C11 H11A 119.6 . .
C13 C12 C11 120.1(7) . .
C13 C12 S2 112.0(4) . 8_565
C11 C12 S2 122.8(5) . 8_565
C13 C12 S2 112.0(4) . .
C11 C12 S2 122.8(5) . .
S2 C12 S2 45.5(2) 8_565 .
C14 C13 C12 117.7(6) . .
C14 C13 S3 125.6(5) . .
C12 C13 S3 116.7(5) . .
C13 C14 C15 121.7(6) . .
C13 C14 H14A 119.1 . .
C15 C14 H14A 119.1 . .
C16 C15 C14 119.2(6) . .
C16 C15 H15A 120.4 . .
C14 C15 H15A 120.4 . .
C11 C16 C15 120.5(7) . .
C11 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 2.076(5) .
Fe1 C3 2.087(5) .
Fe1 S4 2.1175(15) .
Fe1 C4 2.124(5) .
Fe1 C1 2.124(5) .
Fe1 S1 2.146(3) .
Fe1 C5 2.167(5) .
Fe1 S3 2.2946(12) .
Fe1 S2 2.418(3) 8_565
S1 S2 0.909(3) 8_565
S1 S2 2.061(4) .
S1 S1 2.374(6) 8_565
S2 S1 0.909(3) 8_565
S2 S2 1.442(5) 8_565
S2 C12 1.866(7) .
S2 Fe1 2.418(3) 8_565
S3 C13 1.775(5) .
S3 Fe1 2.2946(12) 8_565
S4 S4 1.973(3) 8_565
C1 C5 1.417(7) .
C1 C2 1.428(7) .
C1 C6 1.506(7) .
C2 C3 1.402(7) .
C2 C7 1.500(7) .
C3 C4 1.423(7) .
C3 C8 1.512(7) .
C4 C5 1.411(7) .
C4 C9 1.502(7) .
C5 C10 1.486(7) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C16 1.321(10) .
C11 C12 1.399(9) .
C11 H11A 0.9300 .
C12 C13 1.378(9) .
C12 S2 1.866(7) 8_565
C13 C14 1.358(8) .
C14 C15 1.387(8) .
C14 H14A 0.9300 .
C15 C16 1.362(10) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
