Reactivity Studies of (tBu3SiNH)(tBu3SiN═)2WH Including Anionic Derivatives Featuring the Tris-tri-tert-butylsilylimide Tungsten Core
Schafer, Daniel F.; Wolczanski, Peter T.; Lobkovsky, Emil B.; Organometallics 30 (2011) 6539–; doi:10.1021/om200597z

data_4065157
_publ_section_title
;
 Reactivity Studies of (tBu3SiNH)(tBu3SiN&#x2550;)2WH Including Anionic
 Derivatives Featuring the Tris-tri-tert-butylsilylimide Tungsten Core
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6539
_journal_paper_doi               10.1021/om200597z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C41 H86 N4 Si3 W'
_chemical_formula_weight         903.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difmap f_atom_sites_solution_hydrogens geom'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.948(4)
_cell_length_b                   26.404(5)
_cell_length_c                   42.901(9)
_cell_measurement_temperature    293(2)
_cell_volume                     20331(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.91000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9504
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.371
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             7616
_refine_diff_density_max         0.782
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0018(2)
_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_all   1.006
_refine_ls_goodness_of_fit_obs   1.012
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         9479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.012
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_obs          0.0651
_refine_ls_shift/esd_max         2.120
_refine_ls_shift/esd_mean        0.169
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+23.7640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1919
_refine_ls_wR_factor_obs         0.1861
_reflns_number_observed          9123
_reflns_number_total             9504
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om200597z_si_001.cif
_cod_data_source_block           wpy
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+23.7640P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1502P)^2^+23.7640P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        20330.7(71)
_cod_database_code               4065157