Charge Distribution in Chromium and Vanadium Catecholato Complexes: X-ray Absorption Spectroscopic and Computational Studies
Milsmann, Carsten; Levina, Aviva; Harris, Hugh H.; Foran, Garry J.; Turner, Peter; Lay, Peter A.; Inorganic Chemistry 45 (2006) 4743–4754; doi:10.1021/ic0603611

data_4332434
_publ_section_title
;
 Charge Distribution in Chromium and Vanadium Catecholato
 Complexes:&#x00A0; X-ray Absorption Spectroscopic and Computational
 Studies
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4743
_journal_page_last               4754
_journal_paper_doi               10.1021/ic0603611
_journal_volume                  45
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_sum            'C32 H47 N3 O6 V'
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  teXsan for Windows (MSC, 1997) 
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      150(2)
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;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.970
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;
  Gaussian (Coppens et al., 1965) 
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_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.264
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1324
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_refine_ls_R_factor_gt           0.0521
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+1.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1395
_reflns_number_gt                6703
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_cod_depositor_comments
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The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
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Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
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/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3262.0(13)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4332434