Coupling Strategies to Enhance Single-Molecule Magnet Properties of Erbium-Cyclooctatetraenyl Complexes.
Le Roy, Jennifer J.; Ungur, Liviu; Korobkov, Ilia; Chibotaru, Liviu F.; Murugesu, Muralee; Journal of the American Chemical Society 136 (2014) 8003–; doi:10.1021/ja5022552

data_4121865
_publ_section_title
;
 Coupling Strategies to Enhance Single-Molecule Magnet Properties of
 Erbium-Cyclooctatetraenyl Complexes.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8003
_journal_paper_doi               10.1021/ja5022552
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C21 H36 Er Si3'
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; 
 ? 
;
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_computing_cell_refinement       'APEX II, Bruker (2009)'
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_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
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_refine_ls_abs_structure_details
; 
 Flack x determined using 2881 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.051(5)
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.002
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0658
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mm297(1).cif
_cod_data_source_block           mm297
_cod_depositor_comments
;Adding full bibliography for 4121864--4121866.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' 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 
;
_cod_original_cell_volume        5747.6(3)
_cod_database_code               4121865
_shelx_estimated_absorpt_t_min   0.625
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_shelx_hkl_checksum              55400