Synthesis and Reactivity of Silyl Ruthenium Complexes: The Importance of Trans Effects in C-H Activation, Si-C Bond Formation, and Dehydrogenative Coupling of Silanes
Vladimir K. Dioumaev; Leo J. Procopio; Patrick J. Carroll; Donald H. Berry; Journal of the American Chemical Society 125 (2003) 8043–8058; doi:10.1021/ja035131p

data_4113864
_publ_section_title
;
 Synthesis and Reactivity of Silyl Ruthenium Complexes: The Importance of
 Trans Effects in C-H Activation, Si-C Bond Formation, and Dehydrogenative
 Coupling of Silanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8043
_journal_page_last               8058
_journal_paper_doi               10.1021/ja035131p
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C12 H39 P3 Ru Si'
_chemical_formula_weight         405.52
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     heavy
_audit_creation_method           'hand entered'
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_cell_angle_beta                 96.67(1)
_cell_angle_gamma                90.00
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_cell_length_a                   14.220(1)
_cell_length_b                   9.802(3)
_cell_length_c                   16.265(4)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      6.0
_cell_volume                     2251.7(9)
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5658
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_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.933
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_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   psi-scan
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_exptl_crystal_F_000             2032
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_exptl_crystal_size_min          0.03
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2842
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          2842
_reflns_number_total             5165
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            ja035131psi20030313_065805.cif
_cod_data_source_block           4a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s^2^(Fo)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2252(3)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C12 H39 Si1 P3 Ru1'
_cod_database_code               4113864