Di- and Trinuclear Complexes with the Mono- and Dianion of 2,6-Bis(phenylamino)pyridine: High-Field Displacement of Chemical Shifts Due to the Magnetic Anisotropy of Quadruple Bonds
F. Albert Cotton; Lee M. Daniels; Peng Lei; Carlos A. Murillo; Xiaoping Wang; Inorganic Chemistry 40 (2001) 2778–2784; doi:10.1021/ic001376g

data_4319771
_publ_section_title
;
 Di- and Trinuclear Complexes with the Mono- and Dianion of
 2,6-Bis(phenylamino)pyridine: High-Field Displacement of Chemical Shifts
 Due to the Magnetic Anisotropy of Quadruple Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2778
_journal_page_last               2784
_journal_paper_doi               10.1021/ic001376g
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C100 H132 Ni3 N14, C8 H8 O2'
_chemical_formula_structural     '[Bu4N]2[Ni3(bpap)4] 2THF'
_chemical_formula_sum            'C108 H140 N14 Ni3 O2'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_cell_measurement_temperature    213(2)
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_cell_measurement_theta_min      2.47
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'XP (Siemens, 1993)'
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_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
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_diffrn_radiation_source         'normal-focus sealed tube'
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_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.2393
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_cod_data_source_file            ic001376g_5.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9696.9(11)
_cod_database_code               4319771