3,5-Lutidine pentaaqua sulfate complexes of first-row transition metals: [M(3,5-lutidine)(H2O)5]SO4, with M = Mn, Co, Ni, and Zn
Golen, James A.; Manke, David R.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023005261

data_2022794
_publ_section_title
;
 3,5-Lutidine pentaaqua sulfate complexes of first-row transition metals:
 [M(3,5-lutidine)(H2O)5]SO4, with M = Mn, Co, Ni, and Zn
;
_journal_coeditor_code           ZV2026
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023005261
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Mn (C7 H9 N) (H2 O)5] S O4'
_chemical_formula_moiety         'C7 H19 Mn N O5 2+, O4 S 2-'
_chemical_formula_sum            'C7 H19 Mn N O9 S'
_chemical_formula_weight         348.23
_chemical_name_systematic
;
Pentaaqua(3,5-dimethylpyridine-\k<i>N</i>)manganese(II) sulfate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
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;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
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_computing_cell_refinement
;
SAINT (Bruker, 2021)
;
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APEX4 (Bruker, 2021)
;
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SAINT (Bruker, 2021)
;
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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publCIF (Westrip, 2010)
;
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SHELXL2018 (Sheldrick, 2015b)
;
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;
<i>SHELXT2014</i> (Sheldrick, 2015a)
;
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_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2021)
;
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_refine_ls_number_reflns         1460
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_refine_ls_restrained_S_all      1.111
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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^)+(0.0433P)^2^+0.6101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                1265
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.946
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_cod_database_fobs_code 2022794