Temperature induced single-crystal-to-single-crystal transformations and structure directed effects on magnetic properties.
Legrand, Yves-Marie; van der Lee, Arie; Masquelez, Nathalie; Rabu, Pierre; Barboiu, Mihail; Inorganic chemistry 46 (2007) 9083–9089; doi:10.1021/ic700867b

data_4333390
_publ_section_title
;
 Temperature induced single-crystal-to-single-crystal transformations and
 structure directed effects on magnetic properties.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9083
_journal_page_last               9089
_journal_paper_doi               10.1021/ic700867b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C10 H16 N2 Ni1 O10 S2'
_chemical_formula_sum            'C10 H16 N2 Ni O10 S2'
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
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_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
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_computing_molecular_graphics    'CAMERON (Watkin et al 1996)'
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_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
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_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_process_details
; 
AbsPack - CrysAlis RED (Oxford Diffraction, 2002)
;
_exptl_crystal_colour            blue
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 29.6 -52.1 26.5 -12.2 
;
_refine_ls_weighting_scheme      calc
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_reflns_limit_l_min              0
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_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
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_oxford_refine_ls_scale          4.403(7)
_oxford_structure_analysis_title mih6
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /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 

 Adding full bibliography for 4333385--4333393.cif.
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C10 H16 N2 Ni1 O10 S2'
_cod_database_code               4333390