Reversible Olefin−Hydride Insertion in the Cationic Ruthenium Complexes [(η6-C6H5CH2CH2PR2)RuH(CH2CH2)]+
Umezawa-Vizzini, Kayo; Lee, T. Randall; Organometallics 23 (2004) 1448–; doi:10.1021/om0301987

data_4076228
_publ_section_title
;
 Reversible Olefin&#x2212;Hydride Insertion in the Cationic Ruthenium
 Complexes [(\h6-C6H5CH2CH2PR2)RuH(CH2CH2)]+
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_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1448
_journal_paper_doi               10.1021/om0301987
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C22 H36 P Ru +, P F6 -'
_chemical_formula_sum            'C22 H36 F6 P2 Ru'
_chemical_formula_weight         577.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.994(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5840(6)
_cell_length_b                   7.9942(3)
_cell_length_c                   32.5174(10)
_cell_measurement_reflns_used    7647
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      1.28
_cell_volume                     4725.5(3)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0120
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10940
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.8349
_exptl_absorpt_correction_T_min  0.7207
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Thick plate'
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00182(8)
_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_ref   1.390
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.390
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          1.057
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+8.4936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                3036
_reflns_number_total             3780
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            om0301987.cif
_cod_data_source_block           k563
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Empirical'
changed to 'empirical' 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      I2/a
_cod_database_code               4076228