Tungsten(II) Monocarbonyl Bis(acetylacetonate): A Fourteen-Electron Docking Site for η2Four-Electron Donor Ligands
Andrew B. Jackson; Cynthia K. Schauer; Peter S. White; Joseph L. Templeton; Journal of the American Chemical Society 129 (2007) 10628–10629; doi:10.1021/ja0728270

data_4109863
_publ_section_title
;
 Tungsten(II) Monocarbonyl Bis(acetylacetonate): A Fourteen-Electron
 Docking Site for \h2Four-Electron Donor Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10628
_journal_page_last               10629
_journal_paper_doi               10.1021/ja0728270
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C18 H17 Cl2 N O5 W'
_chemical_formula_sum            'C18 H17 Cl2 N O5 W'
_chemical_formula_weight         582.08
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.7307(11)
_cell_length_b                   9.6208(4)
_cell_length_c                   14.9968(5)
_cell_measurement_temperature    100(2)
_cell_volume                     4001.0(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       '\w & \f  scans'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51674
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    6.070
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_correction_T_min  0.3122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear brown'
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.671
_refine_diff_density_min         -2.567
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+42.0210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                4240
_reflns_number_total             4834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0728270si20070419_040451.cif
_cod_data_source_block           c06050
_cod_database_code               4109863