Bis(acetylacetonato)tricarbonyl Tungsten(II): A Convenient Precursor to Chiral Bis(acac) Tungsten(II) Complexes
Jackson, Andrew B.; White, Peter S.; Templeton, Joseph L.; Inorganic Chemistry 45 (2006) 6205–6213; doi:10.1021/ic0600329

data_4332151
_publ_section_title
;
 Bis(acetylacetonato)tricarbonyl Tungsten(II):&#x00A0; A Convenient
 Precursor to Chiral Bis(acac) Tungsten(II) Complexes
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6205
_journal_page_last               6213
_journal_paper_doi               10.1021/ic0600329
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C15 H23 O6 P W'
_chemical_formula_weight         514.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.093(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.891(2)
_cell_length_b                   9.4512(17)
_cell_length_c                   15.714(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1848.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10605
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    6.360
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.00001(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.108
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0607
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                2811
_reflns_number_total             3237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0600329sup2.cif
_cod_data_source_block           c05307
_cod_original_cell_volume        1848.4(6)
_cod_database_code               4332151