Manganese(II) complexes derived from acyclic ligands having flexible alcohol arms: structural chracterization and SOD and catalase mimetic studies
McKee, Vickie; Kose, Muhammet; Acta Crystallographica Section C 77 (2021) 100–110; doi:10.1107/S2053229621000395

data_2022321
_publ_section_title
;
 Manganese(II) complexes derived from acyclic ligands having flexible
 alcohol arms: structural chracterization and SOD and catalase mimetic
 studies
;
_journal_coeditor_code           JX3060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              100
_journal_page_last               110
_journal_paper_doi               10.1107/S2053229621000395
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Mn (N C S)2 (C15 H23 N3 O2) (C3 H7 N O)], C3 H7 N O'
_chemical_formula_moiety         'C20 H30 Mn N7 O3 S2, C3 H7 N O'
_chemical_formula_sum            'C23 H37 Mn N7 O4 S2'
_chemical_formula_weight         594.65
_chemical_name_systematic
'(Dimethylformamide){2,2'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(butan-1-ol)}dithiocyanatomanganese(II) dimethylformamide monosolvate'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_length_a                   14.9551(12)
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_cell_length_c                   18.4767(14)
_cell_measurement_reflns_used    6961
_cell_measurement_temperature    150(2)
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_computing_cell_refinement
;
SAINT (Bruker, 1998)
;
_computing_data_collection
;
APEX2 (Bruker, 1998)
;
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;
SAINT (Bruker, 1998)
;
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SHELXTL (Sheldrick, 2008)
;
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;
SHELXTL (Sheldrick, 2008)
;
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;
SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         28.326
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_exptl_absorpt_coefficient_mu    0.617
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+1.9609P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2022315--2022321.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_estimated_absorpt_t_min   0.795
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_shelx_res_checksum              18332
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