Thermal Activation of Hydrocarbon C-H Bonds Initiated by a Tungsten Allyl Complex
Stephen H. K. Ng; Craig S. Adams; Trevor W. Hayton; Peter Legzdins; Brian O. Patrick; Journal of the American Chemical Society 125 (2003) 15210–15223; doi:10.1021/ja037076q

data_4114448
_publ_section_title
;
 Thermal Activation of Hydrocarbon C-H Bonds Initiated by a Tungsten Allyl
 Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15210
_journal_page_last               15223
_journal_paper_doi               10.1021/ja037076q
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C19 H35 N O Si W '
_chemical_formula_sum            'C19 H35 N O Si W'
_chemical_formula_weight         477.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2001-07-30
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   15.3944(6)
_cell_length_b                   8.4977(3)
_cell_length_c                   32.326(1)
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_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.71
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_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
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_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      173.2
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_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
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_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_min       -40
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_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
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_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5729
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_exptl_crystal_colour            orange
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_exptl_crystal_description       platelet
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.01
_refine_diff_density_min         -1.75
_refine_ls_extinction_coef       0.00000008(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.597
_refine_ls_goodness_of_fit_ref   1.597
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_refine_ls_number_reflns         4156
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
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_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                3564
_reflns_number_total             4410
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja037076qsi20030704_013020.cif
_cod_data_source_block           complex2
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C19 H35 N O Si W '
_cod_database_code               4114448