Unique mononuclear Mn(II) complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity.
Adhikary, Jaydeep; Chakraborty, Aratrika; Dasgupta, Sanchari; Chattopadhyay, Shyamal Kumar; Kruszynski, Rafał; Trzesowska-Kruszynska, Agata; Stepanović, Stepan; Gruden-Pavlović, Maja; Swart, Marcel; Das, Debasis; Dalton transactions (Cambridge, England : 2003) 45 (2016) 12409–12422; doi:10.1039/c6dt00625f

data_7039771
_publ_section_title
;
 Unique mononuclear Mn(II) complexes of an end-off compartmental Schiff
 base ligand: experimental and theoretical studies on their bio-relevant
 catalytic promiscuity.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12409
_journal_page_last               12422
_journal_paper_doi               10.1039/c6dt00625f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C28 H30 Mn N6 O S2'
_chemical_formula_weight         585.64
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-27 deposited with the CCDC.
2016-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                80.040(17)
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_cell_length_b                   10.9965(10)
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_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     1470.2(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2016)'
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_computing_molecular_graphics
;XP in SHELXTL/PC (Sheldrick, 2008)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material
;SHELXL-2014/7 (Sheldrick, 2015) and
 PLATON (Spek, 1990)
;
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       \w
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+1.6433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7039770--7039772.cif.'
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