Selenate as a novel ligand for keplerate chemistry. New {W72Mo60} keplerates with selenates inside the cavity.
Korenev, Vladimir S.; Abramov, Pavel A.; Vicent, Cristian; Zhdanov, Artem A.; Tsygankova, Alphiya R.; Sokolov, Maxim N.; Fedin, Vladimir P.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8839–8845; doi:10.1039/c5dt00349k

data_1518932
_publ_section_title
;
 Selenate as a novel ligand for keplerate chemistry. New {W72Mo60}
 keplerates with selenates inside the cavity.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8839
_journal_page_last               8845
_journal_paper_doi               10.1039/c5dt00349k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C45 H162 Mo60 N22.5 O601.26 Se21.57 W72'
_chemical_formula_weight         31335.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;
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_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  'CIFTAB-97 (Sheldrick, 1998)'
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_computing_structure_solution    SHELXS-2013
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_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_description       polyhedra
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: H2O'
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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^)+(0.0899P)^2^+157.9436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5dt00349k2.cif
_cod_data_source_block           wk138
_cod_depositor_comments          'Adding full bibliography for 1518932.cif.'
_cod_original_cell_volume        69627(4)
_cod_original_formula_sum        'C45 H162 Mo60 N22.50 O601.26 Se21.57 W72'
_cod_database_code               1518932
_shelx_estimated_absorpt_t_min   0.300
_shelx_estimated_absorpt_t_max   0.620
_shelxl_version_number           2013-4
_shelx_res_checksum              56394