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#$Date: 2021-02-04 19:21:30 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060374.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_7060374
loop_
_publ_author_name
'Abul-Futouh, Hassan'
'Almazahreh, Laith R.'
'Abaalkhail, Sara J.'
'Görls, Helmar'
'Stripp, Sven T.'
'Weigand, Wolfgang'
_publ_section_title
;
 Ligand effects on structural, protophilic and reductive features of
 stannylated dinuclear iron dithiolato complexes
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              36
_journal_page_last               44
_journal_paper_doi               10.1039/D0NJ04790B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C27 H25 Fe2 O5 P S2 Sn'
_chemical_formula_sum            'C27 H25 Fe2 O5 P S2 Sn'
_chemical_formula_weight         754.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-09-02 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.986(1)
_cell_angle_beta                 91.930(1)
_cell_angle_gamma                114.973(1)
_cell_formula_units_Z            2
_cell_length_a                   9.7998(2)
_cell_length_b                   10.5057(2)
_cell_length_c                   16.7575(3)
_cell_measurement_reflns_used    9131
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.362
_cell_measurement_theta_min      2.272
_cell_volume                     1470.99(5)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9131
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.362
_diffrn_reflns_theta_min         2.272
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.032
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+2.0735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6284
_reflns_number_total             6587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04790b2.cif
_cod_data_source_block           FO5484
_cod_database_code               7060374
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn 0.28262(2) 0.61075(2) 0.91788(2) 0.02260(4) Uani 1 1 d . . . . .
Fe1 Fe 0.71546(3) 0.82195(3) 0.88756(2) 0.01996(7) Uani 1 1 d . . . . .
Fe2 Fe 0.58745(3) 0.81191(3) 0.75171(2) 0.01785(6) Uani 1 1 d . . . . .
S1 S 0.54754(6) 0.60651(5) 0.78710(3) 0.02072(10) Uani 1 1 d . . . . .
S2 S 0.54024(5) 0.91124(5) 0.88025(3) 0.01847(10) Uani 1 1 d . . . . .
P1 P 0.38339(6) 0.75059(6) 0.65795(3) 0.01766(10) Uani 1 1 d . . . . .
O1 O 0.7255(2) 0.7148(2) 1.03034(11) 0.0359(4) Uani 1 1 d . . . . .
O2 O 0.9556(2) 0.7563(2) 0.81390(12) 0.0459(5) Uani 1 1 d . . . . .
O3 O 0.92772(19) 1.1394(2) 0.97080(12) 0.0422(4) Uani 1 1 d . . . . .
O4 O 0.7373(2) 0.7028(2) 0.61952(11) 0.0370(4) Uani 1 1 d . . . . .
O5 O 0.7790(2) 1.11751(19) 0.75885(13) 0.0431(5) Uani 1 1 d . . . . .
C1 C 0.3754(3) 0.5002(2) 0.82265(13) 0.0255(4) Uani 1 1 d . . . . .
H1A H 0.395538 0.430039 0.843824 0.031 Uiso 1 1 calc R U . . .
H1B H 0.293574 0.438958 0.771838 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3440(2) 0.8158(2) 0.89443(14) 0.0226(4) Uani 1 1 d . . . . .
H2A H 0.274754 0.795254 0.842893 0.027 Uiso 1 1 calc R U . . .
H2B H 0.325510 0.884356 0.942473 0.027 Uiso 1 1 calc R U . . .
C3 C 0.3744(3) 0.6599(3) 1.04683(14) 0.0320(5) Uani 1 1 d . . . . .
H3A H 0.414353 0.589839 1.049723 0.048 Uiso 1 1 calc R U . . .
H3B H 0.293537 0.650300 1.080907 0.048 Uiso 1 1 calc R U . . .
H3C H 0.457283 0.762042 1.068982 0.048 Uiso 1 1 calc R U . . .
C4 C 0.0393(3) 0.4827(3) 0.89135(16) 0.0392(6) Uani 1 1 d . . . . .
H4A H 0.011323 0.392617 0.906436 0.059 Uiso 1 1 calc R U . . .
H4B H 0.001608 0.454337 0.830782 0.059 Uiso 1 1 calc R U . . .
H4C H -0.006756 0.542463 0.924673 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7170(2) 0.7586(2) 0.97643(14) 0.0257(4) Uani 1 1 d . . . . .
C6 C 0.8625(3) 0.7819(3) 0.84283(14) 0.0298(5) Uani 1 1 d . . . . .
C7 C 0.8467(2) 1.0158(3) 0.93874(15) 0.0280(5) Uani 1 1 d . . . . .
C8 C 0.6781(2) 0.7447(2) 0.67151(14) 0.0254(4) Uani 1 1 d . . . . .
C9 C 0.7008(3) 0.9973(3) 0.75535(14) 0.0278(5) Uani 1 1 d . . . . .
C10 C 0.2335(2) 0.5611(2) 0.63818(12) 0.0182(4) Uani 1 1 d . . . . .
C11 C 0.0936(2) 0.5321(2) 0.66516(13) 0.0223(4) Uani 1 1 d . . . . .
H11A H 0.070686 0.612189 0.691486 0.027 Uiso 1 1 calc R U . . .
C12 C -0.0123(2) 0.3861(3) 0.65357(14) 0.0269(4) Uani 1 1 d . . . . .
H12A H -0.106994 0.367074 0.672599 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0192(3) 0.2686(2) 0.61454(14) 0.0279(5) Uani 1 1 d . . . . .
H13A H -0.054538 0.169005 0.605642 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1586(3) 0.2963(2) 0.58840(13) 0.0268(4) Uani 1 1 d . . . . .
H14A H 0.180536 0.215567 0.561951 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2661(2) 0.4413(2) 0.60071(13) 0.0221(4) Uani 1 1 d . . . . .
H15A H 0.362201 0.459739 0.583716 0.027 Uiso 1 1 calc R U . . .
C16 C 0.2820(2) 0.8656(2) 0.67731(13) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.3314(2) 0.9913(2) 0.74988(13) 0.0236(4) Uani 1 1 d . . . . .
H17A H 0.418526 1.018013 0.789657 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2538(3) 1.0778(3) 0.76439(15) 0.0295(5) Uani 1 1 d . . . . .
H18A H 0.287174 1.162299 0.814599 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1289(3) 1.0423(3) 0.70669(15) 0.0296(5) Uani 1 1 d . . . . .
H19A H 0.075876 1.101486 0.717267 0.036 Uiso 1 1 calc R U . . .
C20 C 0.0807(2) 0.9193(3) 0.63276(14) 0.0264(4) Uani 1 1 d . . . . .
H20A H -0.004174 0.895505 0.592286 0.032 Uiso 1 1 calc R U . . .
C21 C 0.1562(2) 0.8315(2) 0.61808(13) 0.0228(4) Uani 1 1 d . . . . .
H21A H 0.122739 0.747615 0.567553 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4262(2) 0.7522(3) 0.55235(14) 0.0242(4) Uani 1 1 d . . . . .
C23 C 0.5508(3) 0.8785(3) 0.54800(17) 0.0365(6) Uani 1 1 d . . . . .
H23A H 0.609585 0.958830 0.598640 0.044 Uiso 1 1 calc R U . . .
C24 C 0.5893(3) 0.8873(4) 0.4699(2) 0.0479(7) Uani 1 1 d . . . . .
H24A H 0.673469 0.974140 0.467536 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5065(4) 0.7714(4) 0.39640(18) 0.0473(8) Uani 1 1 d . . . . .
H25A H 0.534534 0.777120 0.343383 0.057 Uiso 1 1 calc R U . . .
C26 C 0.3828(3) 0.6469(3) 0.39956(16) 0.0395(6) Uani 1 1 d . . . . .
H26A H 0.325297 0.566878 0.348547 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3409(3) 0.6372(3) 0.47724(14) 0.0292(5) Uani 1 1 d . . . . .
H27A H 0.253906 0.551669 0.478725 0.035 Uiso 1 1 calc R U . . .
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'
P P 0.1023 0.0942 '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'
Sn Sn -0.6537 1.4246 '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
C4 Sn1 C3 111.39(9) . . ?
C4 Sn1 C2 109.74(10) . . ?
C3 Sn1 C2 108.86(9) . . ?
C4 Sn1 C1 108.29(9) . . ?
C3 Sn1 C1 116.22(9) . . ?
C2 Sn1 C1 101.85(8) . . ?
C6 Fe1 C7 92.03(11) . . ?
C6 Fe1 C5 97.86(10) . . ?
C7 Fe1 C5 98.78(10) . . ?
C6 Fe1 S1 86.25(8) . . ?
C7 Fe1 S1 160.83(8) . . ?
C5 Fe1 S1 100.36(7) . . ?
C6 Fe1 S2 148.36(8) . . ?
C7 Fe1 S2 83.65(7) . . ?
C5 Fe1 S2 113.78(7) . . ?
S1 Fe1 S2 87.83(2) . . ?
C6 Fe1 Fe2 95.60(8) . . ?
C7 Fe1 Fe2 104.47(8) . . ?
C5 Fe1 Fe2 152.61(7) . . ?
S1 Fe1 Fe2 56.828(16) . . ?
S2 Fe1 Fe2 55.833(15) . . ?
C9 Fe2 C8 90.82(10) . . ?
C9 Fe2 P1 99.56(8) . . ?
C8 Fe2 P1 92.67(7) . . ?
C9 Fe2 S2 86.88(7) . . ?
C8 Fe2 S2 161.55(7) . . ?
P1 Fe2 S2 105.76(2) . . ?
C9 Fe2 S1 152.67(8) . . ?
C8 Fe2 S1 85.58(7) . . ?
P1 Fe2 S1 107.66(2) . . ?
S2 Fe2 S1 88.09(2) . . ?
C9 Fe2 Fe1 99.43(8) . . ?
C8 Fe2 Fe1 105.41(7) . . ?
P1 Fe2 Fe1 153.474(19) . . ?
S2 Fe2 Fe1 57.106(16) . . ?
S1 Fe2 Fe1 55.956(16) . . ?
C1 S1 Fe1 114.33(7) . . ?
C1 S1 Fe2 123.79(8) . . ?
Fe1 S1 Fe2 67.216(17) . . ?
C2 S2 Fe2 114.60(7) . . ?
C2 S2 Fe1 123.07(7) . . ?
Fe2 S2 Fe1 67.061(17) . . ?
C10 P1 C16 104.30(9) . . ?
C10 P1 C22 103.99(10) . . ?
C16 P1 C22 100.60(9) . . ?
C10 P1 Fe2 112.81(7) . . ?
C16 P1 Fe2 119.78(7) . . ?
C22 P1 Fe2 113.52(7) . . ?
S1 C1 Sn1 120.96(10) . . ?
S1 C1 H1A 107.1 . . ?
Sn1 C1 H1A 107.1 . . ?
S1 C1 H1B 107.1 . . ?
Sn1 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
S2 C2 Sn1 115.93(10) . . ?
S2 C2 H2A 108.3 . . ?
Sn1 C2 H2A 108.3 . . ?
S2 C2 H2B 108.3 . . ?
Sn1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
Sn1 C3 H3A 109.5 . . ?
Sn1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Sn1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Sn1 C4 H4A 109.5 . . ?
Sn1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Sn1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 Fe1 174.88(19) . . ?
O2 C6 Fe1 179.6(2) . . ?
O3 C7 Fe1 178.6(2) . . ?
O4 C8 Fe2 179.2(2) . . ?
O5 C9 Fe2 177.5(2) . . ?
C11 C10 C15 119.00(19) . . ?
C11 C10 P1 122.47(15) . . ?
C15 C10 P1 118.31(15) . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 120.4(2) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C10 120.29(19) . . ?
C14 C15 H15A 119.9 . . ?
C10 C15 H15A 119.9 . . ?
C17 C16 C21 118.72(19) . . ?
C17 C16 P1 120.55(16) . . ?
C21 C16 P1 120.70(15) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18A 119.7 . . ?
C17 C18 H18A 119.7 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 120.2(2) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C16 120.5(2) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
C27 C22 C23 118.6(2) . . ?
C27 C22 P1 123.99(17) . . ?
C23 C22 P1 117.40(18) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 119.9(2) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C22 C27 C26 120.2(2) . . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
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
Sn1 C4 2.137(2) . ?
Sn1 C3 2.138(2) . ?
Sn1 C2 2.139(2) . ?
Sn1 C1 2.151(2) . ?
Fe1 C6 1.794(2) . ?
Fe1 C7 1.798(2) . ?
Fe1 C5 1.802(2) . ?
Fe1 S1 2.2599(6) . ?
Fe1 S2 2.2927(6) . ?
Fe1 Fe2 2.5146(4) . ?
Fe2 C9 1.769(2) . ?
Fe2 C8 1.775(2) . ?
Fe2 P1 2.2342(6) . ?
Fe2 S2 2.2592(5) . ?
Fe2 S1 2.2829(6) . ?
S1 C1 1.820(2) . ?
S2 C2 1.817(2) . ?
P1 C10 1.829(2) . ?
P1 C16 1.833(2) . ?
P1 C22 1.835(2) . ?
O1 C5 1.143(3) . ?
O2 C6 1.141(3) . ?
O3 C7 1.139(3) . ?
O4 C8 1.147(3) . ?
O5 C9 1.150(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 C11 1.395(3) . ?
C10 C15 1.404(3) . ?
C11 C12 1.391(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.390(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.377(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.392(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.389(3) . ?
C22 C23 1.397(3) . ?
C23 C24 1.392(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.372(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.397(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
