Bis(imido) W(VI) Complexes Chelated by N,N′-Disubstituted 1,8-Diamidonaphthalene: An Analysis of Bonding, Isocyanate Insertion, and Al-Me Transfer
Lavoie, Nathalie; Ong, Tiow-Gan; Gorelsky, Serge I.; Korobkov, Ilia; Yap, Glenn P. A.; Richeson, Darrin S.; Organometallics 26 (2007) 6586–; doi:10.1021/om700763v

data_4073967
_publ_section_title
;
 Bis(imido) W(VI) Complexes Chelated by N,N&#x2032;-Disubstituted
 1,8-Diamidonaphthalene: An Analysis of Bonding, Isocyanate Insertion, and
 Al-Me Transfer
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6586
_journal_paper_doi               10.1021/om700763v
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C24 H38 N4 W'
_chemical_formula_weight         566.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.619(6)
_cell_angle_beta                 102.019(6)
_cell_angle_gamma                93.095(6)
_cell_formula_units_Z            4
_cell_length_a                   9.860(4)
_cell_length_b                   14.171(5)
_cell_length_c                   18.738(7)
_cell_measurement_reflns_used    630
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.30
_cell_volume                     2522.0(17)
_computing_cell_refinement       'SHELXTL, Sheldrick (2001)'
_computing_data_collection       'SMART, Bruker (2002)'
_computing_data_reduction        'SHELXTL, Sheldrick (2001)'
_computing_molecular_graphics    'SHELXTL, Sheldrick (2001)'
_computing_publication_material  'SHELXTL, Sheldrick (2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       \w
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14549
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    4.596
_exptl_absorpt_correction_T_max  0.7100
_exptl_absorpt_correction_T_min  0.4917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.113
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10124
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                8636
_reflns_number_total             10124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700763v-file003.cif
_cod_data_source_block           darr028
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2522.0(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4073967