Deprotonation/protonation-driven change of the σ-donor ability of a sulfur atom in iron(ii) complexes with a thioamide SNS pincer type ligand.
Suzuki, Tatsuya; Kajita, Yuji; Masuda, Hideki; Dalton transactions (Cambridge, England : 2003) 43 (2014) 9732–9739; doi:10.1039/c4dt00524d

data_7030397
_publ_section_title
;
 Deprotonation/protonation-driven change of the \s-donor ability of a
 sulfur atom in iron(ii) complexes with a thioamide SNS pincer type
 ligand.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9732
_journal_page_last               9739
_journal_paper_doi               10.1039/c4dt00524d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C94 H81 Fe N3 O3 S2'
_chemical_formula_sum            'C94 H81 Fe N3 O3 S2'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 79.394(9)
_cell_angle_gamma                78.280(10)
_cell_formula_units_Z            2
_cell_length_a                   13.514(3)
_cell_length_b                   16.520(3)
_cell_length_c                   19.046(4)
_cell_measurement_reflns_used    10118
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.10
_cell_volume                     3771.4(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
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_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
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_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0710P)^2^+1.7353P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c4dt00524d2.cif
_cod_data_source_block           FeCO2_120210
_cod_depositor_comments
'Adding full bibliography for 7030394--7030398.cif.'
_cod_original_cell_volume        3771.5(13)
_cod_database_code               7030397