Reactivity of a Biomimetic W(IV) Bis-Dithiolene Complex with CO2 Leading to Formate Production and Structural Rearrangement
Seo, Junhyeok; Shearer, Jason; Williard, Paul G.; Kim, Eunsuk; Dalton Transactions  (2019) –; doi:10.1039/C9DT03906F

data_7701870
_publ_section_title
;
 Reactivity of a Biomimetic W(IV) Bis-Dithiolene Complex with CO2 Leading
 to Formate Production and Structural Rearrangement
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03906F
_journal_year                    2019
_chemical_formula_moiety         C28H58N2O4S7W2
_chemical_formula_sum            'C28 H58 N2 O4 S7 W2'
_chemical_formula_weight         1078.88
_chemical_name_systematic        'dinuclear W(V) oxo complex'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-11-15 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                92.543(3)
_cell_angle_beta                 108.567(3)
_cell_angle_gamma                112.376(3)
_cell_formula_units_Z            2
_cell_length_a                   11.151(3)
_cell_length_b                   11.518(3)
_cell_length_c                   17.444(5)
_cell_measurement_temperature    193.(2)
_cell_volume                     1928.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193.(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20150
_diffrn_reflns_theta_full        29.86
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    6.372
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         4.935
_refine_diff_density_min         -6.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         9849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1712P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2399
_reflns_number_gt                7931
_reflns_number_total             9849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03906f2.cif
_cod_data_source_block           I
_cod_original_cell_volume        1928.6(10)
_cod_database_code               7701870