Stoichiometric and Catalytic sp3C-H/D2Exchange Reactions ofortho-Substituted Benzenethiol and Phenols by a Ruthenium(II) Complex. Effect of a Chalcogen Anchor on the Bond Cleavage Reaction
Hirano, Masafumi; Sakaguchi, Yuko; Yajima, Toshiaki; Kurata, Naoki; Komine, Nobuyuki; Komiya, Sanshiro; Organometallics 24 (2005) 4799–; doi:10.1021/om0504598

data_4076023
_publ_section_title
;
 Stoichiometric and Catalytic sp3C-H/D2Exchange Reactions
 ofortho-Substituted Benzenethiol and Phenols by a Ruthenium(II) Complex.
 Effect of a Chalcogen Anchor on the Bond Cleavage Reaction
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4799
_journal_paper_doi               10.1021/om0504598
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C20 H44 P4 Ru S'
_chemical_formula_weight         541.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Mon Mar  8 11:53:51 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90.01(5)
_cell_angle_beta                 105.29(2)
_cell_angle_gamma                89.97(6)
_cell_formula_units_Z            4
_cell_length_a                   9.566(4)
_cell_length_b                   16.24(2)
_cell_length_c                   17.769(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     2663(4)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.08485
_diffrn_orient_matrix_UB_12      0.00814
_diffrn_orient_matrix_UB_13      -0.04626
_diffrn_orient_matrix_UB_21      0.06203
_diffrn_orient_matrix_UB_22      -0.01419
_diffrn_orient_matrix_UB_23      -0.03549
_diffrn_orient_matrix_UB_31      -0.02641
_diffrn_orient_matrix_UB_32      -0.05937
_diffrn_orient_matrix_UB_33      0.00214
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12523
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        -4.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     0
_refine_ls_number_reflns         7589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                7589
_reflns_number_total             12129
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            om0504598si20050607_045023.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2662(2)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C20 H44 P4 S Ru'
_cod_database_code               4076023