Low-dimensional compounds containing cyanide groups. XXV. Synthesis, spectroscopic properties and crystal structures of two ionic iron(II) complexes with tricyanomethanide: tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) and tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) sesquihydrate
Potočňák, Ivan; Váhovská, Lucia; Herich, Peter; Acta Crystallographica Section C 70 (2014) 432–436; doi:10.1107/S2053229614006512

data_2019574
_publ_section_title
;
 Low-dimensional compounds containing cyanide groups. XXV. Synthesis,
 spectroscopic properties and crystal structures of two ionic iron(II)
 complexes with tricyanomethanide:
 tris(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')iron(II)
 bis(tricyanomethanide) and
 tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')iron(II)
 bis(tricyanomethanide) sesquihydrate
;
_journal_coeditor_code           EM3067
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              432
_journal_page_last               436
_journal_paper_doi               10.1107/S2053229614006512
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C10 H8 N2)3] (C4 N3)2, 1.5H2 O'
_chemical_formula_moiety         'C30 H24 Fe N6 2+, 2(C4 N3 -), 1.5(H2 O)'
_chemical_formula_sum            'C38 H27 Fe N12 O1.5'
_chemical_formula_weight         731.56
_chemical_name_systematic
;
Tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide)
sesquihydrate
;
_space_group_crystal_system      trigonal
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_space_group_name_Hall           'R 3 2"'
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_symmetry_space_group_name_Hall  'R 3 2"'
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_computing_data_reduction        'WinIntegrate in X-AREA (Stoe & Cie, 2002)'
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_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0291
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_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
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_exptl_absorpt_coefficient_mu    0.452
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'Refined as an inversion twin; Flack (1983), with HOW MANY Friedel pairs?'
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_refine_ls_R_factor_all          0.0293
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_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^)+(0.0418P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            em3067sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        5611.2(5)
_cod_original_formula_sum        'C38 H27 Fe N12 O1.50'
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_shelx_hkl_checksum              59715
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