Ferromagnetic coupling in hexanuclear gadolinium clusters.
Sweet, Lucas E; Roy, Lindsay E; Meng, Fanqin; Hughbanks, Timothy; Journal of the American Chemical Society 128 (2006) 10193–10201; doi:10.1021/ja0617690

data_4101546
_publ_contact_author
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Timothy Hughbanks
Department of Chemistry
Texas A&M University
College Station
TX77842-3012 
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_publ_section_title
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 Ferromagnetic coupling in hexanuclear gadolinium clusters.
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_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10193
_journal_page_last               10201
_journal_paper_doi               10.1021/ja0617690
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         Gd(Gd6CoI12)
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
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_diffrn_measurement_device_type  'SMART 1000 CCD'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0479
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_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
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_exptl_absorpt_coefficient_mu    26.808
_exptl_absorpt_correction_T_max  0.2229
_exptl_absorpt_correction_T_min  0.1412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            black
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_exptl_crystal_density_meas      ?
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0166P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                657
_reflns_number_total             707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0617690si20060329_033645.cif
_cod_data_source_block           ls-3-67-3xprep2
_cod_depositor_comments
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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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      R-3
_cod_database_code               4101546