#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:54:34 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/87/7038776.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_7038776
loop_
_publ_author_name
'Mondragón, Alexander'
'Martínez-Alanis, Paulina R'
'Aullón, Gabriel'
'Hernández-Ortega, Simón'
'Robles-Marín, Elvis'
'Flores-Alamo, Marcos'
'Ugalde-Saldívar, Víctor M'
'Castillo, Ivan'
_publ_section_title
;
 Redox flexibility of iron complexes supported by sulfur-based
 tris(o-methylenethiophenolato)amine relative to its tripodal oxygen-based
 congener.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9996
_journal_page_last               10006
_journal_paper_doi               10.1039/c6dt00814c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C50 H36 F18 Fe N O S4'
_chemical_formula_weight         1192.89
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-27 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   13.8972(5)
_cell_length_b                   13.8972(5)
_cell_length_c                   16.3109(5)
_cell_measurement_reflns_used    7261
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.50
_cell_volume                     2728.12(16)
_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
_computing_data_collection       'APEX2 V2012 (Bruker, 2012)'
_computing_data_reduction        'SAINT V8.27B  (Bruker, 2012)'
_computing_molecular_graphics    'XP V 5.1 (Bruker, 1998)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         2.103
_diffrn_source                   fine-focus,
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Prism-heXagonal
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.148
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3349
_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0593P)²+2.1122P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2698
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00814c2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
'Adding full bibliography for 7038776--7038778.cif.'
_cod_original_cell_volume        2728.1(2)
_cod_database_code               7038776
_shelx_shelxl_version_number     2014/7
_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   0.875
_shelx_estimated_absorpt_t_max   0.926
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
S1 S 0.43465(6) 0.57787(7) 0.68646(4) 0.0447(2) Uani 1 1 d . . . . .
Fe1 Fe 0.3333 0.6667 0.67854(4) 0.0336(2) Uani 1 3 d S T P . .
O1 O 0.3333 0.6667 0.8066(2) 0.0654(11) Uani 1 3 d S T P C .
N1 N 0.3333 0.6667 0.5396(2) 0.0268(7) Uani 1 3 d S T P . .
C1 C 0.5278(2) 0.6271(2) 0.60309(15) 0.0320(6) Uani 1 1 d . . . . .
C2 C 0.4907(2) 0.6272(2) 0.52294(15) 0.0295(5) Uani 1 1 d . . . . .
C3 C 0.5645(2) 0.6575(2) 0.45806(16) 0.0329(6) Uani 1 1 d . . . . .
H3 H 0.5385 0.6559 0.4052 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6755(2) 0.6902(2) 0.46896(17) 0.0365(6) Uani 1 1 d . . . . .
C5 C 0.7112(2) 0.6910(2) 0.54859(17) 0.0377(6) Uani 1 1 d . . . . .
H5 H 0.7854 0.7125 0.5574 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6403(2) 0.6608(2) 0.61523(16) 0.0337(6) Uani 1 1 d . . . . .
C7 C 0.3705(2) 0.5900(2) 0.50666(15) 0.0302(6) Uani 1 1 d . . . . .
H7A H 0.3580 0.5828 0.4479 0.036 Uiso 1 1 calc R U . . .
H7B H 0.3249 0.5171 0.5308 0.036 Uiso 1 1 calc R U . . .
C8 C 0.7545(3) 0.7232(3) 0.3976(2) 0.0531(8) Uani 1 1 d . . . . .
H8A H 0.7227 0.6674 0.3557 0.080 Uiso 1 1 calc R U . . .
H8B H 0.8235 0.7302 0.4156 0.080 Uiso 1 1 calc R U . . .
H8C H 0.7677 0.7930 0.3760 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6871(2) 0.6668(2) 0.69892(17) 0.0387(6) Uani 1 1 d . . . . .
C10 C 0.6901(3) 0.7408(3) 0.7570(2) 0.0597(9) Uani 1 1 d . . . . .
H10 H 0.6578 0.7839 0.7454 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7404(3) 0.7513(3) 0.8320(2) 0.0679(11) Uani 1 1 d . . . . .
C12 C 0.7869(3) 0.6863(3) 0.8509(2) 0.0635(10) Uani 1 1 d . . . . .
H12 H 0.8202 0.6929 0.9016 0.076 Uiso 1 1 calc R U . . .
C13 C 0.7836(2) 0.6120(3) 0.79391(18) 0.0461(7) Uani 1 1 d . . . . .
C14 C 0.7351(2) 0.6029(2) 0.71812(17) 0.0397(6) Uani 1 1 d . . . . .
H14 H 0.7346 0.5533 0.6796 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7463(6) 0.8344(5) 0.8936(3) 0.1176(17) Uani 1 1 d D U . . .
F1 F 0.7232(12) 0.9056(8) 0.8639(6) 0.160(3) Uani 0.549(8) 1 d D U P A 1
F2 F 0.6724(10) 0.7787(9) 0.9536(6) 0.185(4) Uani 0.549(8) 1 d D U P A 1
F3 F 0.8453(7) 0.8885(8) 0.9296(6) 0.146(3) Uani 0.549(8) 1 d D U P A 1
F1A F 0.8240(11) 0.9382(7) 0.8711(8) 0.179(4) Uani 0.451(8) 1 d D U P A 2
F2A F 0.6510(9) 0.8350(10) 0.8973(7) 0.140(3) Uani 0.451(8) 1 d D U P A 2
F3A F 0.7599(13) 0.8130(11) 0.9682(4) 0.152(3) Uani 0.451(8) 1 d D U P A 2
C16 C 0.8340(3) 0.5417(3) 0.81339(19) 0.0671(9) Uani 1 1 d D U . . .
F4 F 0.7903(10) 0.4503(8) 0.7691(7) 0.098(3) Uani 0.455(14) 1 d D U P B 1
F5 F 0.9402(5) 0.5959(7) 0.7927(8) 0.102(3) Uani 0.455(14) 1 d D U P B 1
F6 F 0.8301(12) 0.5137(12) 0.8889(3) 0.110(3) Uani 0.455(14) 1 d D U P B 1
F4A F 0.7744(8) 0.4687(7) 0.8720(5) 0.103(2) Uani 0.545(14) 1 d D U P B 2
F5A F 0.8380(10) 0.4822(9) 0.7531(4) 0.099(2) Uani 0.545(14) 1 d D U P B 2
F6A F 0.9333(6) 0.5970(6) 0.8451(9) 0.128(3) Uani 0.545(14) 1 d D U P B 2
S2 S 0.2805(3) 0.5742(3) 0.86120(18) 0.0820(9) Uani 0.3333 1 d D U P . .
C17 C 0.171(3) 0.572(4) 0.9147(19) 0.117(9) Uani 0.33(4) 1 d D U P C 1
H17A H 0.1383 0.5086 0.9505 0.140 Uiso 0.33(4) 1 calc R U P C 1
H17B H 0.1986 0.6386 0.9465 0.140 Uiso 0.33(4) 1 calc R U P C 1
H17C H 0.1163 0.5672 0.8766 0.140 Uiso 0.33(4) 1 calc R U P C 1
C17A C 0.228(5) 0.620(3) 0.939(2) 0.163(13) Uani 0.33(4) 1 d D U P C 2
H17D H 0.1911 0.5623 0.9789 0.195 Uiso 0.33(4) 1 calc R U P C 2
H17E H 0.2883 0.6842 0.9650 0.195 Uiso 0.33(4) 1 calc R U P C 2
H17F H 0.1767 0.6400 0.9165 0.195 Uiso 0.33(4) 1 calc R U P C 2
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'
F F 0.0171 0.0103 '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
C1 S1 Fe1 106.08(9) . .
O1 Fe1 N1 180.0 . .
O1 Fe1 S1 86.77(2) . 2_665
N1 Fe1 S1 93.23(2) . 2_665
O1 Fe1 S1 86.77(2) . 3_565
N1 Fe1 S1 93.23(2) . 3_565
S1 Fe1 S1 119.689(5) 2_665 3_565
O1 Fe1 S1 86.77(2) . .
N1 Fe1 S1 93.23(2) . .
S1 Fe1 S1 119.685(5) 2_665 .
S1 Fe1 S1 119.684(5) 3_565 .
S2 O1 S2 85.2(3) 3_565 .
S2 O1 S2 85.2(3) 3_565 2_665
S2 O1 S2 85.2(3) . 2_665
S2 O1 Fe1 128.58(18) 3_565 .
S2 O1 Fe1 128.58(18) . .
S2 O1 Fe1 128.58(18) 2_665 .
C7 N1 C7 107.86(17) 3_565 2_665
C7 N1 C7 107.86(17) 3_565 .
C7 N1 C7 107.86(17) 2_665 .
C7 N1 Fe1 111.04(16) 3_565 .
C7 N1 Fe1 111.04(16) 2_665 .
C7 N1 Fe1 111.04(16) . .
C6 C1 C2 118.6(2) . .
C6 C1 S1 119.99(19) . .
C2 C1 S1 121.3(2) . .
C3 C2 C1 119.7(2) . .
C3 C2 C7 119.7(2) . .
C1 C2 C7 120.5(2) . .
C2 C3 C4 122.4(2) . .
C3 C4 C5 117.3(2) . .
C3 C4 C8 121.6(3) . .
C5 C4 C8 121.1(2) . .
C6 C5 C4 122.3(2) . .
C5 C6 C1 119.7(2) . .
C5 C6 C9 118.4(2) . .
C1 C6 C9 121.8(2) . .
N1 C7 C2 114.28(19) . .
C10 C9 C14 118.4(3) . .
C10 C9 C6 121.2(2) . .
C14 C9 C6 120.3(2) . .
C11 C10 C9 120.8(3) . .
C10 C11 C12 120.4(3) . .
C10 C11 C15 120.3(3) . .
C12 C11 C15 119.3(3) . .
C13 C12 C11 119.3(3) . .
C12 C13 C14 120.4(3) . .
C12 C13 C16 119.8(3) . .
C14 C13 C16 119.8(3) . .
C13 C14 C9 120.7(3) . .
F3A C15 F2A 102.7(8) . .
F1 C15 F3 108.6(7) . .
F1 C15 F2 107.8(8) . .
F3 C15 F2 106.3(7) . .
F3A C15 F1A 111.9(8) . .
F2A C15 F1A 105.8(8) . .
F1 C15 C11 113.7(5) . .
F3A C15 C11 114.4(6) . .
F2A C15 C11 111.3(6) . .
F3 C15 C11 111.9(5) . .
F2 C15 C11 108.1(6) . .
F1A C15 C11 110.2(7) . .
F5A C16 F6A 107.7(5) . .
F6 C16 F4 107.7(6) . .
F6 C16 F5 106.4(5) . .
F4 C16 F5 104.8(5) . .
F5A C16 F4A 105.3(5) . .
F6A C16 F4A 103.5(4) . .
F6 C16 C13 116.1(5) . .
F5A C16 C13 115.9(5) . .
F6A C16 C13 113.8(4) . .
F4 C16 C13 111.9(6) . .
F5 C16 C13 109.2(4) . .
F4A C16 C13 109.5(5) . .
O1 S2 C17A 104.2(11) . .
O1 S2 C17 112.3(12) . .
O1 S2 C17A 103.2(7) . 2_665
C17A S2 C17A 78(5) . 2_665
O1 S2 S2 47.39(13) . 3_565
C17A S2 S2 56.9(11) . 3_565
C17 S2 S2 69.2(14) . 3_565
C17A S2 S2 93.9(18) 2_665 3_565
O1 S2 S2 47.39(13) . 2_665
C17A S2 S2 95(2) . 2_665
C17 S2 S2 120.3(17) . 2_665
C17A S2 S2 55.9(7) 2_665 2_665
S2 S2 S2 59.999(2) 3_565 2_665
O1 S2 C17 95.2(9) . 2_665
C17 S2 C17 125(2) . 2_665
S2 S2 C17 104.7(6) 3_565 2_665
S2 S2 C17 51.0(7) 2_665 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.763(3) .
S1 Fe1 2.2933(7) .
Fe1 O1 2.088(4) .
Fe1 N1 2.266(3) .
Fe1 S1 2.2933(7) 2_665
Fe1 S1 2.2933(7) 3_565
O1 S2 1.429(4) 3_565
O1 S2 1.429(4) .
O1 S2 1.429(4) 2_665
N1 C7 1.498(3) 3_565
N1 C7 1.498(3) 2_665
N1 C7 1.498(3) .
C1 C6 1.404(4) .
C1 C2 1.405(3) .
C2 C3 1.384(4) .
C2 C7 1.505(3) .
C3 C4 1.384(4) .
C4 C5 1.389(4) .
C4 C8 1.506(4) .
C5 C6 1.384(4) .
C6 C9 1.496(4) .
C9 C10 1.383(4) .
C9 C14 1.388(4) .
C10 C11 1.379(4) .
C11 C12 1.383(5) .
C11 C15 1.502(6) .
C12 C13 1.372(4) .
C13 C14 1.383(4) .
C13 C16 1.494(4) .
C15 F1 1.278(8) .
C15 F3A 1.288(9) .
C15 F2A 1.329(9) .
C15 F3 1.330(8) .
C15 F2 1.348(9) .
C15 F1A 1.351(10) .
C16 F6 1.285(5) .
C16 F5A 1.304(6) .
C16 F6A 1.304(5) .
C16 F4 1.316(6) .
C16 F5 1.322(5) .
C16 F4A 1.338(5) .
S2 C17A 1.737(12) .
S2 C17 1.739(12) .
S2 C17A 1.76(3) 2_665
S2 S2 1.935(6) 3_565
S2 S2 1.935(6) 2_665
S2 C17 2.09(4) 2_665
