Different Modes of Reactivity of Cp*W(NO)(alkyl)(η3-allyl) Complexes with Cyclic Amines: The Influence of the Allyl Ligands
Tsang, Jenkins Y. K.; Buschhaus, Miriam S. A.; Fujita-Takayama, Chikako; Patrick, Brian O.; Legzdins, Peter; Organometallics 27 (2008) 1634–; doi:10.1021/om701236k

data_4071076
_publ_section_title
;
 Different Modes of Reactivity of Cp*W(NO)(alkyl)(\h3-allyl) Complexes
 with Cyclic Amines: The Influence of the Allyl Ligands
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1634
_journal_paper_doi               10.1021/om701236k
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C21 H37 N3 O W'
_chemical_formula_sum            'C21 H37 N3 O W'
_chemical_formula_weight         531.39
_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                84.451(6)
_cell_angle_beta                 89.925(6)
_cell_angle_gamma                84.088(6)
_cell_formula_units_Z            4
_cell_length_a                   8.0022(10)
_cell_length_b                   16.383(3)
_cell_length_c                   17.082(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      1.6
_cell_volume                     2217.0(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0933
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11672
_diffrn_reflns_theta_full        23.53
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.925
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         11672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0596
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_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^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                8192
_reflns_number_total             11672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701236k-file008.cif
_cod_data_source_block           pl315b
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_sg_symbol_H-M      P-1
_cod_database_code               4071076