Redox flexibility of iron complexes supported by sulfur-based tris(o-methylenethiophenolato)amine relative to its tripodal oxygen-based congener.
Mondragón, Alexander; Martínez-Alanis, Paulina R; Aullón, Gabriel; Hernández-Ortega, Simón; Robles-Marín, Elvis; Flores-Alamo, Marcos; Ugalde-Saldívar, Víctor M; Castillo, Ivan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9996–10006; doi:10.1039/c6dt00814c

data_7038776
_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
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_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_measurement_theta_min      2.50
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_computing_cell_refinement       'APEX2 V2012 (Bruker, 2012)'
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_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)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       \w-scans
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_diffrn_reflns_av_unetI/netI     0.0292
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_diffrn_source                   fine-focus,
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
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_refine_ls_extinction_method     none
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_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/[\s^2^(Fo^2^)+(0.0593P)^2^+2.1122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2698
_reflns_number_total             3349
_reflns_threshold_expression     'I > 2\s(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)
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