#------------------------------------------------------------------------------
#$Date: 2021-02-04 19:21:30 +0200 (Thu, 04 Feb 2021) $
#$Revision: 261511 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060375.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_7060375
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         'C12 H19 Fe2 O8 P S2 Sn'
_chemical_formula_sum            'C12 H19 Fe2 O8 P S2 Sn'
_chemical_formula_weight         616.75
_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   mixed
_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                102.077(1)
_cell_angle_beta                 103.608(1)
_cell_angle_gamma                109.654(1)
_cell_formula_units_Z            2
_cell_length_a                   9.6675(3)
_cell_length_b                   10.2531(3)
_cell_length_c                   12.5768(3)
_cell_measurement_reflns_used    6883
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.101
_cell_measurement_theta_min      2.438
_cell_volume                     1082.95(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 0.990
_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  0.0149
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6883
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.438
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6397
_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    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.046
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+1.4184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4560
_reflns_number_total             4731
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04790b2.cif
_cod_data_source_block           FO5606
_cod_database_code               7060375
_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   0.883
_shelx_estimated_absorpt_t_max   0.902
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
Fe1 Fe 0.77886(3) 0.57408(3) 0.37850(2) 0.01624(7) Uani 1 1 d . . . . .
Fe2 Fe 0.70883(3) 0.76075(3) 0.30105(2) 0.01462(7) Uani 1 1 d . . . . .
Sn1 Sn 0.31398(2) 0.34303(2) 0.19952(2) 0.01725(4) Uani 1 1 d . . . . .
S1 S 0.59400(6) 0.65087(5) 0.41298(4) 0.01463(10) Uani 1 1 d . . . . .
S2 S 0.67156(6) 0.54081(5) 0.18815(4) 0.01656(10) Uani 1 1 d . . . . .
P1 P 0.53068(6) 0.80939(6) 0.19950(4) 0.01703(11) Uani 1 1 d . . . . .
O1 O 1.0595(2) 0.5990(3) 0.31863(19) 0.0499(6) Uani 1 1 d . . . . .
O2 O 0.9637(2) 0.7467(2) 0.62006(14) 0.0358(4) Uani 1 1 d . . . . .
O3 O 0.6944(2) 0.28200(19) 0.40632(17) 0.0394(4) Uani 1 1 d . . . . .
O4 O 0.8404(2) 1.02779(18) 0.49777(14) 0.0321(4) Uani 1 1 d . . . . .
O5 O 0.9547(2) 0.8746(2) 0.20522(18) 0.0479(5) Uani 1 1 d . . . . .
O6 O 0.4709(2) 0.92161(18) 0.26221(14) 0.0269(4) Uani 1 1 d . . . . .
O7 O 0.5636(2) 0.88297(16) 0.10239(13) 0.0247(3) Uani 1 1 d . . . . .
O8 O 0.37749(18) 0.66773(16) 0.12423(13) 0.0228(3) Uani 1 1 d . . . . .
C1 C 0.3911(2) 0.5238(2) 0.35163(18) 0.0190(4) Uani 1 1 d . . . . .
C2 C 0.4769(3) 0.4013(2) 0.11088(18) 0.0208(4) Uani 1 1 d . . . . .
C3 C 0.3048(3) 0.1501(3) 0.2421(3) 0.0359(6) Uani 1 1 d . . . . .
H3A H 0.401403 0.137849 0.243532 0.054 Uiso 1 1 calc R U . . .
H3B H 0.216115 0.065388 0.184252 0.054 Uiso 1 1 calc R U . . .
H3C H 0.292698 0.158556 0.318153 0.054 Uiso 1 1 calc R U . . .
C4 C 0.0861(3) 0.3050(3) 0.0947(2) 0.0365(6) Uani 1 1 d . . . . .
H4A H 0.086254 0.396014 0.081783 0.055 Uiso 1 1 calc R U . . .
H4B H 0.011248 0.270432 0.133861 0.055 Uiso 1 1 calc R U . . .
H4C H 0.056567 0.231063 0.020461 0.055 Uiso 1 1 calc R U . . .
C5 C 0.9510(3) 0.5894(3) 0.3432(2) 0.0297(5) Uani 1 1 d . . . . .
C6 C 0.8923(3) 0.6795(2) 0.52566(19) 0.0224(4) Uani 1 1 d . . . . .
C7 C 0.7234(3) 0.3939(3) 0.39355(19) 0.0239(5) Uani 1 1 d . . . . .
C8 C 0.7905(3) 0.9239(2) 0.42045(19) 0.0214(4) Uani 1 1 d . . . . .
C9 C 0.8584(3) 0.8316(3) 0.2431(2) 0.0274(5) Uani 1 1 d . . . . .
C10 C 0.4063(4) 0.8977(3) 0.3517(2) 0.0395(7) Uani 1 1 d . . . . .
H10A H 0.400597 0.987424 0.392185 0.059 Uiso 1 1 calc R U . . .
H10B H 0.472717 0.870076 0.406357 0.059 Uiso 1 1 calc R U . . .
H10C H 0.301540 0.819160 0.317719 0.059 Uiso 1 1 calc R U . . .
C11 C 0.6739(4) 1.0316(3) 0.1348(2) 0.0398(7) Uani 1 1 d . . . . .
H11A H 0.709871 1.047743 0.070159 0.060 Uiso 1 1 calc R U . . .
H11B H 0.762895 1.050718 0.201469 0.060 Uiso 1 1 calc R U . . .
H11C H 0.623966 1.097646 0.154884 0.060 Uiso 1 1 calc R U . . .
C12 C 0.2416(3) 0.6780(3) 0.0533(2) 0.0318(5) Uani 1 1 d . . . . .
H12A H 0.147694 0.593813 0.043437 0.048 Uiso 1 1 calc R U . . .
H12B H 0.251539 0.679152 -0.022355 0.048 Uiso 1 1 calc R U . . .
H12C H 0.234011 0.768064 0.090847 0.048 Uiso 1 1 calc R U . . .
H1B H 0.376(3) 0.491(3) 0.413(2) 0.032(7) Uiso 1 1 d . . . . .
H1A H 0.330(3) 0.578(3) 0.336(2) 0.026(7) Uiso 1 1 d . . . . .
H2B H 0.435(3) 0.432(3) 0.052(2) 0.032(7) Uiso 1 1 d . . . . .
H2A H 0.492(3) 0.315(3) 0.078(2) 0.026(7) 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'
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
C5 Fe1 C6 91.09(11) . . ?
C5 Fe1 C7 99.13(11) . . ?
C6 Fe1 C7 98.92(10) . . ?
C5 Fe1 S1 155.15(9) . . ?
C6 Fe1 S1 85.52(7) . . ?
C7 Fe1 S1 105.71(7) . . ?
C5 Fe1 S2 84.29(8) . . ?
C6 Fe1 S2 154.96(7) . . ?
C7 Fe1 S2 106.11(7) . . ?
S1 Fe1 S2 88.44(2) . . ?
C5 Fe1 Fe2 101.58(8) . . ?
C6 Fe1 Fe2 101.57(7) . . ?
C7 Fe1 Fe2 150.40(7) . . ?
S1 Fe1 Fe2 55.387(15) . . ?
S2 Fe1 Fe2 55.755(15) . . ?
C9 Fe2 C8 91.66(10) . . ?
C9 Fe2 P1 99.16(8) . . ?
C8 Fe2 P1 97.01(7) . . ?
C9 Fe2 S1 157.41(8) . . ?
C8 Fe2 S1 86.15(7) . . ?
P1 Fe2 S1 103.43(2) . . ?
C9 Fe2 S2 84.96(8) . . ?
C8 Fe2 S2 160.25(7) . . ?
P1 Fe2 S2 102.74(2) . . ?
S1 Fe2 S2 89.54(2) . . ?
C9 Fe2 Fe1 102.98(8) . . ?
C8 Fe2 Fe1 105.91(7) . . ?
P1 Fe2 Fe1 147.38(2) . . ?
S1 Fe2 Fe1 56.457(15) . . ?
S2 Fe2 Fe1 56.348(16) . . ?
C2 Sn1 C3 110.62(10) . . ?
C2 Sn1 C1 106.62(8) . . ?
C3 Sn1 C1 110.88(10) . . ?
C2 Sn1 C4 110.49(10) . . ?
C3 Sn1 C4 108.74(11) . . ?
C1 Sn1 C4 109.49(10) . . ?
C1 S1 Fe2 119.09(7) . . ?
C1 S1 Fe1 119.05(7) . . ?
Fe2 S1 Fe1 68.155(17) . . ?
C2 S2 Fe2 120.69(8) . . ?
C2 S2 Fe1 118.54(7) . . ?
Fe2 S2 Fe1 67.897(17) . . ?
O8 P1 O6 104.99(9) . . ?
O8 P1 O7 100.33(8) . . ?
O6 P1 O7 96.97(9) . . ?
O8 P1 Fe2 112.76(6) . . ?
O6 P1 Fe2 119.43(6) . . ?
O7 P1 Fe2 119.48(7) . . ?
C10 O6 P1 121.44(15) . . ?
C11 O7 P1 120.17(15) . . ?
C12 O8 P1 121.17(14) . . ?
S1 C1 Sn1 120.46(10) . . ?
S1 C1 H1B 101.2(18) . . ?
Sn1 C1 H1B 110.2(17) . . ?
S1 C1 H1A 108.2(16) . . ?
Sn1 C1 H1A 107.1(16) . . ?
H1B C1 H1A 109(2) . . ?
S2 C2 Sn1 120.23(11) . . ?
S2 C2 H2B 105.8(18) . . ?
Sn1 C2 H2B 108.5(17) . . ?
S2 C2 H2A 104.6(16) . . ?
Sn1 C2 H2A 108.0(16) . . ?
H2B C2 H2A 109(2) . . ?
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 178.7(2) . . ?
O2 C6 Fe1 179.4(2) . . ?
O3 C7 Fe1 177.2(2) . . ?
O4 C8 Fe2 178.7(2) . . ?
O5 C9 Fe2 178.7(2) . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O7 C11 H11A 109.5 . . ?
O7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O8 C12 H12A 109.5 . . ?
O8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 C5 1.787(2) . ?
Fe1 C6 1.791(2) . ?
Fe1 C7 1.806(2) . ?
Fe1 S1 2.2738(5) . ?
Fe1 S2 2.2750(6) . ?
Fe1 Fe2 2.5322(4) . ?
Fe2 C9 1.778(2) . ?
Fe2 C8 1.783(2) . ?
Fe2 P1 2.1576(6) . ?
Fe2 S1 2.2452(5) . ?
Fe2 S2 2.2592(6) . ?
Sn1 C2 2.133(2) . ?
Sn1 C3 2.134(2) . ?
Sn1 C1 2.137(2) . ?
Sn1 C4 2.141(2) . ?
S1 C1 1.814(2) . ?
S2 C2 1.811(2) . ?
P1 O8 1.5866(16) . ?
P1 O6 1.6009(16) . ?
P1 O7 1.6028(15) . ?
O1 C5 1.141(3) . ?
O2 C6 1.146(3) . ?
O3 C7 1.142(3) . ?
O4 C8 1.146(3) . ?
O5 C9 1.144(3) . ?
O6 C10 1.435(3) . ?
O7 C11 1.438(3) . ?
O8 C12 1.454(3) . ?
C1 H1B 0.93(3) . ?
C1 H1A 0.95(3) . ?
C2 H2B 0.92(3) . ?
C2 H2A 0.96(3) . ?
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 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
