Topological Self-Assembly of Highly-Symmetric Lanthanide Clusters: A Magnetic Study of Exchange-Coupling "Fingerprints" in Giant Gadolinium(III) Cages.
Qin, Lei; Zhou, Guojun; Yu, You-Zhu; Nojiri, Hiroyuki; Schröder, Christian; Winpenny, Richard E. P.; Zheng, Yan-Zhen; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b09996

data_4126676
_publ_section_title
;
 Topological Self-Assembly of Highly-Symmetric Lanthanide Clusters: A
 Magnetic Study of Exchange-Coupling &quot;Fingerprints&quot; in Giant
 Gadolinium(III) Cages.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09996
_journal_year                    2017
_chemical_formula_sum            'C72 H168 Gd32 N24 O156'
_chemical_formula_weight         8898.29
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_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 2 2 3'
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_cell_length_a                   19.4129(7)
_cell_length_b                   19.4129(7)
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_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
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_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.483
_exptl_absorpt_coefficient_mu    7.218
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       Block
_exptl_crystal_F_000             4064
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0011P)^2^+1085.7500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2250
_refine_ls_wR_factor_ref         0.2546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1880
_reflns_number_total             2375
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b09996_si_002.cif
_cod_data_source_block           Gd32
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        7316.0(8)
_cod_database_code               4126676
_shelx_estimated_absorpt_t_min   0.425
_shelx_estimated_absorpt_t_max   0.677
_shelxl_version_number           2014-3
_shelx_res_checksum              57769
_shelx_hkl_checksum              7010