Alkynethiolato and Alkyneselenolato Ruthenium Half-Sandwich Complexes: Synthesis, Structures, and Reactions with (η5-C5H5)2Zr
Yusuke Sunada; Yuji Hayashi; Hiroyuki Kawaguchi; Kazuyuki Tatsumi; Inorganic Chemistry 40 (2001) 7072–7078; doi:10.1021/ic010826h

data_4320789
_publ_contact_author_address
;
    Reserch Center for Materials Science, Nagoya University
    Furo-cho, Chikusa-ku, Nagoya 464-8602 Japan
;
_publ_contact_author_email
;
        ' i45100a@nucc.cc.nagoya-u.ac.jp '
;
_publ_contact_author_fax
;
            ' +81 52 789 2943 '
;
_publ_contact_author_name
;
        'Kazuyuki Tatsumi'
;
_publ_contact_author_phone
;
         ' +81 52 789 2474 '
;
_publ_section_title
;
 Alkynethiolato and Alkyneselenolato Ruthenium Half-Sandwich Complexes:
 Synthesis, Structures, and Reactions with (\h5-C5H5)2Zr
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7072
_journal_page_last               7078
_journal_paper_doi               10.1021/ic010826h
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C20 H20 P2 S Ru '
_chemical_formula_sum            'C20 H20 P2 Ru S'
_chemical_formula_weight         455.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.5330(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4564(7)
_cell_length_b                   15.6851(3)
_cell_length_c                   18.1251(2)
_cell_measurement_reflns_used    23579
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     3959.8(2)
_computing_cell_refinement       d*TREK
_computing_data_collection       d*TREK
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8843
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    0.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.827
_refine_ls_hydrogen_treatment    isotopic
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8332
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.0360
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.00200(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                8332
_reflns_number_total             23579
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic010826h_1.cif
_cod_data_source_block           CpRu(PPh3)2(SCCPh)
_cod_original_formula_sum        'C20 H20 P2 S Ru '
_cod_database_code               4320789