Triphenylstibine-substituted Fischer carbene complexes of tungsten(0): synthesis, structure, DFT and electrochemistry
Landman, Marilé; Jansen van Rensburg, Armand; van Rooyen, Petrus H.; Conradie, Marrigje M.; Conradie, Jeanet; New Journal of Chemistry 42 (2018) 7301–; doi:10.1039/C8NJ01008K

data_7059041
_publ_section_title
;
 Triphenylstibine-substituted Fischer carbene complexes of tungsten(0):
 synthesis, structure, DFT and electrochemistry
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7301
_journal_paper_doi               10.1039/C8NJ01008K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C29 H23 O5 S Sb W'
_chemical_formula_sum            'C29 H23 O5 S Sb W'
_chemical_formula_weight         789.13
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_audit_update_record
;
2017-12-18 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.31
_cell_volume                     2866(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
; <i>ORTEP-3 for Windows</i> (Farrugia, 1997),
 <i>Mercury</i> (Macrae <i>et al</i>., 2008)
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_refine_special_details
 The thiophenyl and ether moieties attached to the carbene carbon atom are 
 observed in both possible orientations, in a ratio of approximately 0.79 to 0.21. 
 In addition, the ethyl carbon atoms are also disordered. The quality of the 
 data did not allow the modelling of all the atoms in the two orientations, 
 and the anisotropic displacement parameters of some atoms were restrained 
 during the refinement. In addition, the C-C bond lengths in the ether substituent 
 were also constrained during the refinement. 
;
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_diffrn_measured_fraction_theta_max 1.000
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;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+56.7191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5145
_reflns_number_total             5199
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx
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_shelx_shelxl_version_number     2017/1
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_shelx_estimated_absorpt_t_max   0.466
_shelx_res_checksum              2387