Selenium as a Structural Surrogate of Sulfur: Template-Assisted Assembly of Five Types of Tungsten-Iron-Sulfur/Selenium Clusters and the Structural Fate of Chalcogenide Reactants
Bo Zheng; Xu-Dong Chen; Shao-Liang Zheng; R. H. Holm; Journal of the American Chemical Society 134 (2012) 6479–6490; doi:10.1021/ja3010539

data_4117800
_publ_section_title
;
 Selenium as a Structural Surrogate of Sulfur: Template-Assisted Assembly
 of Five Types of Tungsten-Iron-Sulfur/Selenium Clusters and the
 Structural Fate of Chalcogenide Reactants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6479
_journal_page_last               6490
_journal_paper_doi               10.1021/ja3010539
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C30 H44 B2 Fe4 N12 S6 Se3 W2'
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_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
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_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_exptl_absorpt_correction_T_min  0.3057
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            black
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.456
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0524
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            ja3010539_si_001_12.cif
_cod_data_source_block           compound14
_cod_original_cell_volume        13701(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4117800