Ground-State Electronic Asymmetry in Cp*W(NO)(η1-isonitrile)2Complexes
Semproni, Scott P.; McNeil, W. Stephen; Baillie, Rhett A.; Patrick, Brian O.; Campana, Charles F.; Legzdins, Peter; Organometallics 29 (2010) 867–; doi:10.1021/om901018n

data_4067568
_publ_section_title
;
 Ground-State Electronic Asymmetry in Cp*W(NO)(\h1-isonitrile)2Complexes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              867
_journal_paper_doi               10.1021/om901018n
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C28 H33 N3 O W'
_chemical_formula_weight         611.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.087(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.3244(8)
_cell_length_b                   24.9425(12)
_cell_length_c                   13.9735(7)
_cell_measurement_reflns_used    5067
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.30
_cell_measurement_theta_min      2.10
_cell_volume                     4992.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32123
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    4.652
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.027
_refine_diff_density_min         -3.097
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         8734
_refine_ls_number_restraints     1020
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0697
_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^)+(0.0976P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1800
_reflns_number_gt                5882
_reflns_number_total             8734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om901018n_si_001.cif
_cod_data_source_block           pl364c
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4067568