Structures of rhenium(I) complexes with 3-hydroxyflavone and benzhydroxamic acid as <i>O</i>,<i>O</i>'-bidentate ligands and confirmation of π-stacking by solid-state NMR spectroscopy
Schutte-Smith, Marietjie; Roodt, Andreas; Alberto, Roger; Twigge, Linette; Visser, Hendrik Gideon; Kirsten, Leo; Koen, Renier; Acta Crystallographica Section C 75 (2019) 378–387; doi:10.1107/S2053229619002717

data_2021530
_publ_section_title
;
 Structures of rhenium(I) complexes with 3-hydroxyflavone and
 benzhydroxamic acid as <i>O</i>,<i>O</i>'-bidentate ligands and
 confirmation of \p-stacking by solid-state NMR spectroscopy
;
_journal_coeditor_code           FN3295
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              378
_journal_page_last               387
_journal_paper_doi               10.1107/S2053229619002717
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Re (C15 H9 O3) (C O)3 (H2 O1)], C15 H10 O3'
_chemical_formula_moiety         'C18 H11 O7 Re, C15 H10 O3 '
_chemical_formula_sum            'C33 H21 O10 Re'
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_chemical_name_systematic
;
<i>fac</i>-Aquatricarbonyl(4-oxo-2-phenylchromen-3-olato-\
\k^2^<i>O</i>,<i>O</i>')rhenium(I)--3-hydroxyflavone (1/1)
;
_space_group_crystal_system      triclinic
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;
SAINT-Plus (Bruker, 2008)
;
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APEX2 (Bruker, 2008)
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SAINT-Plus (Bruker, 2008) and XPREP (Bruker,
2008)
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DIAMOND (Brandenburg & Putz, 2005)
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SHELXL2018 (Sheldrick, 2015)
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WinGX (Farrugia, 2012) and SHELXL2018 (Sheldrick, 2015)
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_computing_structure_solution
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SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -16
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;
(SADABS; Bruker, 2008)
;
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_refine_ls_number_reflns         6700
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_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+3.4093P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                6045
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_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2021529--2021531.cif.'
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