Synthesis, Structure, and Electrochemistry of Fischer Alkoxy- and Aminocarbene Complexes of Tungsten: The Use of DFT To Predict and Understand Oxidation and Reduction Potentials
Landman, Marilé; Pretorius, René; Buitendach, Blenerhassitt E.; van Rooyen, Petrus H.; Conradie, Jeanet; Organometallics 32 (2013) 5491–; doi:10.1021/om400778z

data_4089608
_publ_section_title
;
 Synthesis, Structure, and Electrochemistry of Fischer Alkoxy- and
 Aminocarbene Complexes of Tungsten: The Use of DFT To Predict and
 Understand Oxidation and Reduction Potentials
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5491
_journal_paper_doi               10.1021/om400778z
_journal_volume                  32
_journal_year                    2013
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
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_cell_angle_beta                 92.1400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2071(3)
_cell_length_b                   6.40370(10)
_cell_length_c                   26.5845(7)
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_cell_measurement_temperature    180(2)
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_cell_measurement_theta_min      1.00
_cell_volume                     2587.04(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
' ORTEP-3 for Windows (Farrugia, 1997), POV-Ray (Cason, 2004)'
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_diffrn_ambient_temperature      180(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice \w and \f scans'
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;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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; 
 w=1/[\s^2^(Fo^2^)+(0.0049P)^2^+9.9607P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
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_reflns_number_total             3044
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           compound_8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4089608
_shelx_estimated_absorpt_t_min   0.094
_shelx_estimated_absorpt_t_max   0.916
_shelxl_version_number           2013-2
_shelx_res_checksum              4131
_shelx_hkl_checksum              43448