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_4089609
_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_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_atom_sites_solution_primary     'intrinsic phasing'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.4300(10)
_cell_angle_gamma                90
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_cell_length_a                   13.7582(4)
_cell_length_b                   6.8092(2)
_cell_length_c                   15.4418(4)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.99
_cell_volume                     1446.17(7)
_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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;
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker kappa Proton CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar multi-layer optics'
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_diffrn_reflns_Laue_measured_fraction_max 0.998
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_diffrn_reflns_limit_l_min       -29
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_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0310
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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^)+(0.0356P)^2^+1.0360P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                9052
_reflns_number_total             10419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om400778z_si_006.cif
_cod_data_source_block           compound_6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C12 H10 N2 O6 W1'
_cod_database_code               4089609
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_shelx_res_checksum              11487
_shelx_hkl_checksum              57691