Use of 6-methylpyridine-2-carbaldehydeoxime in nickel(ii) carboxylate chemistry: synthetic, structural and magnetic properties of penta and hexanuclear complexes.
Escuer, Albert; Vlahopoulou, Gina; Mautner, Franz A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 10109–10116; doi:10.1039/c1dt10657k

data_7016727
_publ_section_title
;
 Use of 6-methylpyridine-2-carbaldehydeoxime in nickel(ii) carboxylate
 chemistry: synthetic, structural and magnetic properties of penta and
 hexanuclear complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10109
_journal_page_last               10116
_journal_paper_doi               10.1039/c1dt10657k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C54 H60 N12 Ni6 O18, 6(C H4 O), H2 O'
_chemical_formula_sum            'C60 H86 N12 Ni6 O25'
_chemical_formula_weight         1727.55
_chemical_name_common            (Ni6(6-mpko)6(ac)6)(MeOH)6.H2O
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
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_atom_sites_solution_hydrogens   geom
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker PII CCD'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       24
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.643
_exptl_absorpt_correction_T_max  0.6916
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       irregular
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_refine_ls_number_reflns         2682
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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^)+(0.0394P)^2^+25.1442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10657k.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5333.3(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7016727