Water binding stabilizes stacked conformations of ferrocene containing sheet-like aromatic oligoamides.
Liu, Ya-Zhou; Mu, Xiao; Chan, Cheih-Kai; Robeyns, Koen; Wang, Cheng-Chung; Singleton, Michael L.; Organic & biomolecular chemistry 19 (2021) 5521–5524; doi:10.1039/d1ob00580d

data_7158030
_publ_section_title
;
 Water binding stabilizes stacked conformations of ferrocene containing
 sheet-like aromatic oligoamides.
;
_journal_issue                   25
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5521
_journal_page_last               5524
_journal_paper_doi               10.1039/d1ob00580d
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety
'2(C54 H50 Fe N12 O8), 3(C4 H8 O), 5(H2 O) [+ solvent]'
_chemical_formula_sum            'C120 H134 Fe2 N24 O24'
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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'MERCURY (Macrae et al., 2008), Platon (Spek, 2009)'

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_diffrn_radiation_monochromator  'Xenocs Fox3D mirror'
_diffrn_radiation_type           MoK\a
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         18404
_refine_ls_number_restraints     633
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+3.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11890
_reflns_number_total             18404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ob00580d3.cif
_cod_data_source_block           ms_y_FPPP
_cod_depositor_comments          'Adding full bibliography for 7158030.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7158030
_shelx_shelxl_version_number     2014/7
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