Experimental Evidence and DFT Studies of Next-Nearest-Neighbor Magnetic Interactions through Diamagnetic 3d and 4d Ions
Jean-Pierre Costes; Carine Duhayon; Laure Vendier; Enrique Colacio; Antonio J. Mota Ávila; Jose Suárez Varela; Inorganic Chemistry 51 (2012) 1011–1019; doi:10.1021/ic202157q

data_4328000
_publ_contact_author
;
Jean-Pierre Costes
;
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       Jean-Pierre.Costes@lcc-toulouse.fr
_publ_section_title
;
 Experimental Evidence and DFT Studies of Next-Nearest-Neighbor Magnetic
 Interactions through Diamagnetic 3d and 4d Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1011
_journal_page_last               1019
_journal_paper_doi               10.1021/ic202157q
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C24 H26 Cu2 N8 Ni1 O2'
_chemical_formula_sum            'C24 H26 Cu2 N8 Ni O2'
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_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_H-M   'P -1'
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_cell_volume                     628.96(19)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
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_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
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;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
        (compiled Aug 28 2006,13:05:05)
        empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orange brown'
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_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
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'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic202157q_si_001_3.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        628.96(18)
_cod_database_code               4328000