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_2022318
_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 Cl (C13 H19 N3 O2) (H2 O)] Cl, H2 O'
_chemical_formula_moiety         'C13 H21 Cl1 Mn N3 O3 +, Cl -, H2 O'
_chemical_formula_sum            'C13 H23 Cl2 Mn N3 O4'
_chemical_formula_weight         411.18
_chemical_name_systematic
'Chlorido{1,1'-[(pyridine-2,6-diyl)bis(nitrilomethanylylidene)]bis(propan-2-ol)}manganese(II) chloride monohydrate'
_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   mixed
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_cell_length_b                   12.0382(9)
_cell_length_c                   15.3331(11)
_cell_measurement_reflns_used    5118
_cell_measurement_temperature    150(2)
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_cell_volume                     1896.3(2)
_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 0.999
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_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.317
_diffrn_reflns_theta_min         1.982
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.7457
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            orange
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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^)+(0.0585P)^2^+1.1194P] 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'
_cod_database_code               2022318
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_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.881
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