#------------------------------------------------------------------------------
#$Date: 2019-11-24 05:08:26 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/74/4087438.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_4087438
loop_
_publ_author_name
'Li, Ying'
'Zhang, Yahui'
'Yang, Dawei'
'Li, Yang'
'Sun, Puhua'
'Wang, Baomin'
'Qu, Jingping'
_publ_section_title
;
 Synthesis and Reactivity of Thioether-Dithiolate-Bridged Multi-iron
 Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1661
_journal_paper_doi               10.1021/acs.organomet.5b00118
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C28 H46 Fe3 S6'
_chemical_formula_weight         742.56
_space_group_IT_number           34
_space_group_name_Hall           'P 2 -2n'
_space_group_name_H-M_alt        'P n n 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5309(9)
_cell_length_b                   12.6212(8)
_cell_length_c                   10.2845(6)
_cell_measurement_temperature    298(2)
_cell_volume                     1626.55(18)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10990
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0366
_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)+(0.0848P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                2657
_reflns_number_total             2863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00118_si_010.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'Pnn2 '
_cod_database_code               4087438
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, 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
Fe1 Fe 0.86412(4) 0.81414(5) 0.97553(6) 0.03202(18) Uani 1 1 d .
Fe2 Fe 1.0000 1.0000 1.01717(10) 0.0412(3) Uani 1 2 d S
S1 S 0.86158(10) 0.93537(12) 1.14389(13) 0.0508(4) Uani 1 1 d .
S3 S 0.93324(12) 0.69637(11) 1.11005(15) 0.0570(4) Uani 1 1 d .
S2 S 1.03520(9) 0.84689(11) 0.90086(13) 0.0439(3) Uani 1 1 d .
C1 C 0.7384(4) 0.7116(4) 0.9312(5) 0.0463(9) Uani 1 1 d U
C2 C 0.6970(4) 0.8121(4) 0.9646(6) 0.0465(9) Uani 1 1 d U
C3 C 0.7411(4) 0.8862(4) 0.8723(5) 0.0439(9) Uani 1 1 d U
C4 C 0.8077(4) 0.8298(4) 0.7863(5) 0.0439(9) Uani 1 1 d U
C5 C 0.8079(4) 0.7213(4) 0.8223(5) 0.0448(9) Uani 1 1 d U
C6 C 0.7067(4) 0.6081(4) 0.9962(5) 0.0545(9) Uani 1 1 d U
H6A H 0.6447 0.5796 0.9539 0.082 Uiso 1 1 calc R
H6B H 0.6909 0.6209 1.0862 0.082 Uiso 1 1 calc R
H6C H 0.7644 0.5584 0.9897 0.082 Uiso 1 1 calc R
C7 C 0.6153(4) 0.8381(5) 1.0649(6) 0.0536(9) Uani 1 1 d U
H7A H 0.5453 0.8299 1.0283 0.080 Uiso 1 1 calc R
H7B H 0.6247 0.9100 1.0932 0.080 Uiso 1 1 calc R
H7C H 0.6233 0.7912 1.1377 0.080 Uiso 1 1 calc R
C8 C 0.7118(4) 1.0011(4) 0.8620(6) 0.0507(9) Uani 1 1 d U
H8A H 0.6506 1.0087 0.8067 0.076 Uiso 1 1 calc R
H8B H 0.7706 1.0400 0.8259 0.076 Uiso 1 1 calc R
H8C H 0.6955 1.0283 0.9469 0.076 Uiso 1 1 calc R
C9 C 0.8645(4) 0.8765(5) 0.6717(5) 0.0496(9) Uani 1 1 d U
H9A H 0.8188 0.8740 0.5969 0.074 Uiso 1 1 calc R
H9B H 0.9283 0.8367 0.6546 0.074 Uiso 1 1 calc R
H9C H 0.8830 0.9488 0.6901 0.074 Uiso 1 1 calc R
C10 C 0.8641(4) 0.6329(5) 0.7550(6) 0.0530(9) Uani 1 1 d U
H10A H 0.8188 0.6043 0.6884 0.079 Uiso 1 1 calc R
H10B H 0.8810 0.5784 0.8168 0.079 Uiso 1 1 calc R
H10C H 0.9287 0.6590 0.7164 0.079 Uiso 1 1 calc R
C11 C 0.9336(9) 0.7517(7) 1.2651(9) 0.112(2) Uani 1 1 d U
H11A H 0.8755 0.7197 1.3135 0.134 Uiso 1 1 calc R
H11B H 0.9994 0.7303 1.3074 0.134 Uiso 1 1 calc R
C12 C 0.9242(8) 0.8651(7) 1.2790(7) 0.098(2) Uani 1 1 d U
H12A H 0.9952 0.8941 1.2916 0.118 Uiso 1 1 calc R
H12B H 0.8836 0.8797 1.3572 0.118 Uiso 1 1 calc R
C13 C 1.0710(6) 0.6772(7) 1.0610(10) 0.101(2) Uani 1 1 d U
H13A H 1.1120 0.6565 1.1369 0.121 Uiso 1 1 calc R
H13B H 1.0738 0.6190 0.9996 0.121 Uiso 1 1 calc R
C14 C 1.1203(5) 0.7662(6) 1.0040(10) 0.085(2) Uani 1 1 d U
H14A H 1.1805 0.7419 0.9526 0.102 Uiso 1 1 calc R
H14B H 1.1484 0.8107 1.0729 0.102 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'
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
C4 Fe1 C5 39.83(19) . .
C4 Fe1 C3 39.6(2) . .
C5 Fe1 C3 67.0(2) . .
C4 Fe1 C1 66.3(2) . .
C5 Fe1 C1 39.9(2) . .
C3 Fe1 C1 66.5(2) . .
C4 Fe1 C2 67.1(2) . .
C5 Fe1 C2 67.4(2) . .
C3 Fe1 C2 40.4(2) . .
C1 Fe1 C2 39.5(2) . .
C4 Fe1 S3 141.61(14) . .
C5 Fe1 S3 103.15(15) . .
C3 Fe1 S3 154.76(15) . .
C1 Fe1 S3 90.87(16) . .
C2 Fe1 S3 114.67(16) . .
C4 Fe1 S1 129.29(14) . .
C5 Fe1 S1 158.95(15) . .
C3 Fe1 S1 94.75(15) . .
C1 Fe1 S1 124.28(16) . .
C2 Fe1 S1 91.97(16) . .
S3 Fe1 S1 88.95(6) . .
C4 Fe1 S2 89.28(15) . .
C5 Fe1 S2 99.33(15) . .
C3 Fe1 S2 116.04(14) . .
C1 Fe1 S2 137.46(16) . .
C2 Fe1 S2 155.39(17) . .
S3 Fe1 S2 87.98(6) . .
S1 Fe1 S2 98.23(5) . .
C4 Fe1 Fe2 104.95(13) . .
C5 Fe1 Fe2 139.13(15) . .
C3 Fe1 Fe2 98.94(14) . .
C1 Fe1 Fe2 165.04(16) . .
C2 Fe1 Fe2 126.70(14) . .
S3 Fe1 Fe2 102.68(4) . .
S1 Fe1 Fe2 50.83(4) . .
S2 Fe1 Fe2 50.75(3) . .
S2 Fe2 S2 117.78(8) . 2_775
S2 Fe2 S1 116.21(5) . 2_775
S2 Fe2 S1 98.01(5) 2_775 2_775
S2 Fe2 S1 98.01(5) . .
S2 Fe2 S1 116.21(5) 2_775 .
S1 Fe2 S1 111.57(8) 2_775 .
S2 Fe2 Fe1 118.82(4) . 2_775
S2 Fe2 Fe1 50.72(3) 2_775 2_775
S1 Fe2 Fe1 50.62(3) 2_775 2_775
S1 Fe2 Fe1 143.01(4) . 2_775
S2 Fe2 Fe1 50.72(3) . .
S2 Fe2 Fe1 118.82(4) 2_775 .
S1 Fe2 Fe1 143.01(4) 2_775 .
S1 Fe2 Fe1 50.62(3) . .
Fe1 Fe2 Fe1 163.19(5) 2_775 .
C12 S1 Fe1 104.0(3) . .
C12 S1 Fe2 106.1(3) . .
Fe1 S1 Fe2 78.55(4) . .
C11 S3 C13 107.8(5) . .
C11 S3 Fe1 107.8(3) . .
C13 S3 Fe1 106.8(3) . .
C14 S2 Fe1 104.5(2) . .
C14 S2 Fe2 106.1(3) . .
Fe1 S2 Fe2 78.53(4) . .
C2 C1 C5 109.8(5) . .
C2 C1 C6 124.7(5) . .
C5 C1 C6 125.4(5) . .
C2 C1 Fe1 70.6(3) . .
C5 C1 Fe1 69.9(3) . .
C6 C1 Fe1 129.3(4) . .
C1 C2 C3 106.4(5) . .
C1 C2 C7 128.1(5) . .
C3 C2 C7 125.2(5) . .
C1 C2 Fe1 70.0(3) . .
C3 C2 Fe1 69.2(3) . .
C7 C2 Fe1 130.3(4) . .
C4 C3 C2 108.2(5) . .
C4 C3 C8 126.1(5) . .
C2 C3 C8 125.4(5) . .
C4 C3 Fe1 70.1(3) . .
C2 C3 Fe1 70.4(3) . .
C8 C3 Fe1 129.7(4) . .
C3 C4 C5 109.0(4) . .
C3 C4 C9 125.2(5) . .
C5 C4 C9 125.7(5) . .
C3 C4 Fe1 70.3(3) . .
C5 C4 Fe1 70.3(3) . .
C9 C4 Fe1 127.7(3) . .
C1 C5 C4 106.7(5) . .
C1 C5 C10 126.2(5) . .
C4 C5 C10 127.1(5) . .
C1 C5 Fe1 70.2(3) . .
C4 C5 Fe1 69.8(3) . .
C10 C5 Fe1 127.7(4) . .
C12 C11 S3 119.2(6) . .
C11 C12 S1 116.2(6) . .
C14 C13 S3 115.2(5) . .
C13 C14 S2 115.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C4 2.080(5) .
Fe1 C5 2.086(5) .
Fe1 C3 2.082(5) .
Fe1 C1 2.089(5) .
Fe1 C2 2.097(5) .
Fe1 S3 2.2076(14) .
Fe1 S1 2.3109(14) .
Fe1 S2 2.3143(13) .
Fe1 Fe2 2.9300(6) .
Fe2 S2 2.3151(14) .
Fe2 S2 2.3151(14) 2_775
Fe2 S1 2.3178(14) 2_775
Fe2 S1 2.3178(14) .
Fe2 Fe1 2.9300(6) 2_775
S1 C12 1.826(7) .
S3 C11 1.741(9) .
S3 C13 1.814(8) .
S2 C14 1.816(7) .
C1 C2 1.413(8) .
C1 C5 1.425(8) .
C1 C6 1.520(7) .
C2 C3 1.442(8) .
C2 C7 1.490(8) .
C3 C4 1.409(7) .
C3 C8 1.500(7) .
C4 C5 1.419(7) .
C4 C9 1.498(7) .
C5 C10 1.489(8) .
C11 C12 1.444(12) .
C13 C14 1.410(11) .
