#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:54:34 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185374 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/87/7038777.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_7038777
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            'C52 H38 F18 Fe N O S3'
_chemical_formula_weight         1186.86
_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                   14.0497(9)
_cell_length_b                   14.0497(9)
_cell_length_c                   16.3511(11)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.48
_cell_volume                     2795.2(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.982
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23780
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_min         2.086
_diffrn_source                   fine-focus,
_exptl_absorpt_coefficient_mu    0.478
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       Prism-Hexagonal
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         3369
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0658P)²+2.4082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1377
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2740
_reflns_number_total             3369
_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        2795.2(4)
_cod_database_code               7038777
_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   0.871
_shelx_estimated_absorpt_t_max   0.946
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
Fe1 Fe 0.6667 0.3333 0.32355(4) 0.0415(2) Uani 1 3 d S T P C .
S1 S 0.56350(6) 0.41910(7) 0.31324(4) 0.0519(2) Uani 1 1 d . . . . .
N1 N 0.6667 0.3333 0.4599(2) 0.0315(7) Uani 1 3 d S T P . .
C1 C 0.4709(2) 0.3707(2) 0.39654(15) 0.0352(5) Uani 1 1 d . . . . .
C2 C 0.5086(2) 0.37198(19) 0.47625(15) 0.0329(5) Uani 1 1 d . . . . .
C3 C 0.4354(2) 0.3427(2) 0.54120(15) 0.0357(6) Uani 1 1 d . . . . .
H3 H 0.4612 0.3447 0.5939 0.043 Uiso 1 1 calc R U . . .
C4 C 0.3242(2) 0.3102(2) 0.53048(16) 0.0395(6) Uani 1 1 d . . . . .
C5 C 0.2883(2) 0.3087(2) 0.45145(17) 0.0418(6) Uani 1 1 d . . . . .
H5 H 0.2149 0.2875 0.4428 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3584(2) 0.3377(2) 0.38477(16) 0.0381(6) Uani 1 1 d . . . . .
C7 C 0.6287(2) 0.40980(19) 0.49240(16) 0.0348(5) Uani 1 1 d . . . . .
H7A H 0.6734 0.4817 0.4679 0.042 Uiso 1 1 calc R U . . .
H7B H 0.6414 0.4178 0.5510 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2463(3) 0.2783(3) 0.6020(2) 0.0579(8) Uani 1 1 d . . . . .
H8A H 0.2371 0.2119 0.6262 0.087 Uiso 1 1 calc R U . . .
H8B H 0.1764 0.2665 0.5835 0.087 Uiso 1 1 calc R U . . .
H8C H 0.2759 0.3361 0.6420 0.087 Uiso 1 1 calc R U . . .
C9 C 0.3110(2) 0.3320(2) 0.30201(16) 0.0422(6) Uani 1 1 d . . . . .
C10 C 0.3076(3) 0.2581(3) 0.2434(2) 0.0635(9) Uani 1 1 d . . . . .
H10 H 0.3392 0.2150 0.2543 0.076 Uiso 1 1 calc R U . . .
C11 C 0.2570(4) 0.2493(3) 0.1690(2) 0.0755(11) Uani 1 1 d . . . . .
C12 C 0.2100(3) 0.3141(3) 0.1514(2) 0.0686(10) Uani 1 1 d . . . . .
H12 H 0.1760 0.3074 0.1012 0.082 Uiso 1 1 calc R U . . .
C13 C 0.2142(2) 0.3881(3) 0.20861(18) 0.0500(7) Uani 1 1 d . . . . .
C14 C 0.2636(2) 0.3963(2) 0.28354(17) 0.0433(6) Uani 1 1 d . . . . .
H14 H 0.2652 0.4455 0.3223 0.052 Uiso 1 1 calc R U . . .
C15 C 0.2510(6) 0.1707(7) 0.1042(5) 0.131(3) Uani 0.568(7) 1 d D U P A 1
F1 F 0.2836(9) 0.1020(7) 0.1310(5) 0.160(3) Uani 0.568(7) 1 d D U P A 1
F2 F 0.3158(8) 0.2250(6) 0.0411(5) 0.189(3) Uani 0.568(7) 1 d D U P A 1
F3 F 0.1492(6) 0.1077(7) 0.0759(6) 0.168(3) Uani 0.568(7) 1 d D U P A 1
C15A C 0.2508(8) 0.1631(9) 0.1105(6) 0.132(3) Uani 0.432(7) 1 d D U P A 2
F1A F 0.1820(10) 0.0610(7) 0.1357(6) 0.181(4) Uani 0.432(7) 1 d D U P A 2
F2A F 0.3491(8) 0.1722(10) 0.0996(7) 0.163(3) Uani 0.432(7) 1 d D U P A 2
F3A F 0.2178(12) 0.1746(10) 0.0366(5) 0.162(4) Uani 0.432(7) 1 d D U P A 2
C16 C 0.1624(3) 0.4575(3) 0.19008(19) 0.0698(9) Uani 1 1 d D U . . .
F4 F 0.1955(5) 0.5110(4) 0.1221(2) 0.1229(17) Uani 0.777(5) 1 d D U P B 1
F5 F 0.0547(3) 0.3994(3) 0.1895(4) 0.1314(18) Uani 0.777(5) 1 d D U P B 1
F6 F 0.1852(4) 0.5352(3) 0.2460(2) 0.1015(14) Uani 0.777(5) 1 d D U P B 1
F4A F 0.2358(9) 0.5589(7) 0.1732(10) 0.119(4) Uani 0.223(5) 1 d D U P B 2
F5A F 0.1022(11) 0.4216(10) 0.1221(6) 0.095(3) Uani 0.223(5) 1 d D U P B 2
F6A F 0.0987(12) 0.4579(14) 0.2456(6) 0.106(3) Uani 0.223(5) 1 d D U P B 2
O1 O 0.6667 0.3333 0.1878(2) 0.0780(12) Uani 1 3 d DS TU P . .
C17 C 0.717(2) 0.4346(10) 0.1410(7) 0.117(4) Uani 0.363(13) 1 d D U P C 1
H17A H 0.6877 0.4806 0.1596 0.140 Uiso 0.363(13) 1 calc R U P C 1
H17B H 0.7954 0.4740 0.1506 0.140 Uiso 0.363(13) 1 calc R U P C 1
C18 C 0.697(3) 0.4151(16) 0.0578(6) 0.129(5) Uani 0.363(13) 1 d D U P C 1
H18A H 0.7499 0.4756 0.0244 0.193 Uiso 0.363(13) 1 calc R U P C 1
H18B H 0.6227 0.3956 0.0424 0.193 Uiso 0.363(13) 1 calc R U P C 1
C17A C 0.648(3) 0.4076(17) 0.1362(8) 0.110(3) Uani 0.304(13) 1 d D U P C 2
H17C H 0.5822 0.4071 0.1537 0.132 Uiso 0.304(13) 1 calc R U P C 2
H17D H 0.7096 0.4820 0.1419 0.132 Uiso 0.304(13) 1 calc R U P C 2
C18A C 0.638(3) 0.376(3) 0.0549(7) 0.130(5) Uani 0.304(13) 1 d D U P C 2
H18D H 0.6450 0.4325 0.0175 0.195 Uiso 0.304(13) 1 calc R U P C 2
H18E H 0.5704 0.3075 0.0441 0.195 Uiso 0.304(13) 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
O1 Fe1 N1 180.0 . .
O1 Fe1 S1 85.81(2) . 2_655
N1 Fe1 S1 94.19(2) . 2_655
O1 Fe1 S1 85.81(2) . 3_665
N1 Fe1 S1 94.19(2) . 3_665
S1 Fe1 S1 119.472(6) 2_655 3_665
O1 Fe1 S1 85.81(2) . .
N1 Fe1 S1 94.19(2) . .
S1 Fe1 S1 119.471(6) 2_655 .
S1 Fe1 S1 119.473(6) 3_665 .
C1 S1 Fe1 106.04(8) . .
C7 N1 C7 108.37(16) 3_665 2_655
C7 N1 C7 108.37(16) 3_665 .
C7 N1 C7 108.37(16) 2_655 .
C7 N1 Fe1 110.55(16) 3_665 .
C7 N1 Fe1 110.55(16) 2_655 .
C7 N1 Fe1 110.55(16) . .
C2 C1 C6 118.7(2) . .
C2 C1 S1 120.69(19) . .
C6 C1 S1 120.40(19) . .
C3 C2 C1 119.2(2) . .
C3 C2 C7 119.9(2) . .
C1 C2 C7 120.8(2) . .
C2 C3 C4 122.6(2) . .
C5 C4 C3 117.4(2) . .
C5 C4 C8 121.0(2) . .
C3 C4 C8 121.6(2) . .
C4 C5 C6 121.9(2) . .
C5 C6 C1 120.1(2) . .
C5 C6 C9 117.6(2) . .
C1 C6 C9 122.3(2) . .
N1 C7 C2 114.51(18) . .
C10 C9 C14 118.8(2) . .
C10 C9 C6 120.7(2) . .
C14 C9 C6 120.4(2) . .
C11 C10 C9 119.7(3) . .
C10 C11 C12 120.8(3) . .
C10 C11 C15 121.6(4) . .
C12 C11 C15 117.6(4) . .
C10 C11 C15A 116.8(4) . .
C12 C11 C15A 122.4(4) . .
C13 C12 C11 119.7(3) . .
C12 C13 C14 119.7(3) . .
C12 C13 C16 119.9(3) . .
C14 C13 C16 120.5(3) . .
C13 C14 C9 121.2(3) . .
F1 C15 F3 106.1(6) . .
F1 C15 F2 106.6(7) . .
F3 C15 F2 108.0(7) . .
F1 C15 C11 112.8(6) . .
F3 C15 C11 112.4(7) . .
F2 C15 C11 110.7(6) . .
F3A C15A F1A 107.6(7) . .
F3A C15A F2A 105.9(7) . .
F1A C15A F2A 107.7(7) . .
F3A C15A C11 111.1(8) . .
F1A C15A C11 112.8(8) . .
F2A C15A C11 111.4(8) . .
F6A C16 F4A 108.6(6) . .
F4 C16 F5 108.8(4) . .
F6A C16 F5A 106.3(6) . .
F4A C16 F5A 104.0(6) . .
F4 C16 F6 104.2(3) . .
F5 C16 F6 104.1(3) . .
F6A C16 C13 115.2(6) . .
F4 C16 C13 113.5(3) . .
F4A C16 C13 112.0(7) . .
F5 C16 C13 112.3(3) . .
F5A C16 C13 110.0(5) . .
F6 C16 C13 113.3(3) . .
C17 O1 C17 94.8(8) . 3_665
C17 O1 C17 94.8(8) . 2_655
C17 O1 C17 94.8(8) 3_665 2_655
C17A O1 C17A 90.0(9) . 3_665
C17A O1 C17A 90.0(9) . 2_655
C17A O1 C17A 90.0(9) 3_665 2_655
C17 O1 Fe1 121.8(6) . .
C17 O1 Fe1 121.8(6) 3_665 .
C17 O1 Fe1 121.8(6) 2_655 .
C17A O1 Fe1 125.3(7) . .
C17A O1 Fe1 125.3(7) 3_665 .
C17A O1 Fe1 125.3(7) 2_655 .
C18 C17 O1 111.8(9) . .
C17 C18 C18 94.1(14) . 3_665
C18A C17A O1 110.5(10) . .
C17A C18A C18A 95.0(16) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.220(4) .
Fe1 N1 2.229(3) .
Fe1 S1 2.3083(7) 2_655
Fe1 S1 2.3083(7) 3_665
Fe1 S1 2.3083(7) .
S1 C1 1.768(3) .
N1 C7 1.514(3) 3_665
N1 C7 1.514(3) 2_655
N1 C7 1.514(3) .
C1 C2 1.403(3) .
C1 C6 1.420(4) .
C2 C3 1.389(3) .
C2 C7 1.518(3) .
C3 C4 1.403(4) .
C4 C5 1.383(4) .
C4 C8 1.509(4) .
C5 C6 1.388(4) .
C6 C9 1.493(4) .
C9 C10 1.396(4) .
C9 C14 1.398(4) .
C10 C11 1.383(4) .
C11 C12 1.397(5) .
C11 C15 1.501(10) .
C11 C15A 1.511(12) .
C12 C13 1.378(5) .
C13 C14 1.384(4) .
C13 C16 1.510(4) .
C15 F1 1.332(7) .
C15 F3 1.333(7) .
C15 F2 1.334(7) .
C15A F3A 1.332(7) .
C15A F1A 1.333(7) .
C15A F2A 1.334(7) .
C16 F6A 1.278(6) .
C16 F4 1.292(4) .
C16 F4A 1.304(7) .
C16 F5 1.312(4) .
C16 F5A 1.334(6) .
C16 F6 1.335(4) .
O1 C17 1.450(9) .
O1 C17 1.450(9) 3_665
O1 C17 1.450(9) 2_655
O1 C17A 1.461(10) .
O1 C17A 1.462(10) 3_665
O1 C17A 1.462(10) 2_655
C17 C18 1.389(13) .
C18 C18 1.74(3) 3_665
C17A C18A 1.387(13) .
C18A C18A 1.51(4) 3_665
