Modulated Magnetic Coupling in Alkoxoiron(III) Rings by Host−Guest Interactions with Alkali Metal Cations
Abbati, Gian Luca; Cornia, Andrea; Fabretti, Antonio C.; Malavasi, Wanda; Schenetti, Luisa; Caneschi, Andrea; Gatteschi, Dante; Inorganic Chemistry 36 (1997) 6443–; doi:10.1021/ic970637s

data_4350720
_publ_section_title
;
 Modulated Magnetic Coupling in Alkoxoiron(III) Rings by Host&#x2212;Guest
 Interactions with Alkali Metal Cations
;
_journal_issue                   27
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6443
_journal_paper_doi               10.1021/ic970637s
_journal_volume                  36
_journal_year                    1997
_chemical_compound_source        synthesis
_chemical_formula_moiety         '[LiFe6(C15H11O2)6(OCH3)12]PF6*0.5CHCl3*9CH3OH'
_chemical_formula_sum            'C111.5 H138.5 Cl1.5 F6 Fe6 Li O33 P'
_chemical_formula_weight         2546.91
_chemical_melting_point          'unknown (decomposes before melting)'
_space_group_IT_number           148
_space_group_name_Hall           '-P 3*'
_space_group_name_H-M_alt        'R -3 :R'
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_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 84.350(10)
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_cell_length_a                   14.523(2)
_cell_length_b                   14.523(2)
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_cell_measurement_temperature    298(2)
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_cell_measurement_theta_min      9.45
_cell_volume                     3021.3(7)
_computing_cell_refinement       'Enraf-Nonius CAD4-Fortran Version 5.0'
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_computing_molecular_graphics    'ORTEX-6 (McArdle,1997)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle-diffractometer'
_diffrn_measurement_method       'Profile fitted 2\q/\w scans (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_exptl_crystal_colour            'Deep red'
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_refine_ls_restrained_S_obs      1.245
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2530
_refine_ls_wR_factor_obs         0.1930
_reflns_number_observed          2085
_reflns_number_total             3529
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic6443.cif
_cod_data_source_block           fe6li
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.1339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C111.50 H138.50 Cl1.50 F6 Fe6 Li O33 P'
_cod_database_code               4350720