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_4320794
_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 O P S Ru Zr'
_chemical_formula_sum            'C20 H20 O P Ru S Zr'
_chemical_formula_weight         531.70
_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'
_cell_angle_alpha                111.9925(6)
_cell_angle_beta                 97.3595(8)
_cell_angle_gamma                92.0565(9)
_cell_formula_units_Z            2
_cell_length_a                   8.1073(6)
_cell_length_b                   13.635(1)
_cell_length_c                   18.153(1)
_cell_measurement_reflns_used    11922
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     1837.7(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  0.042
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7712
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.83
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.723
_refine_ls_hydrogen_treatment    isotopic
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5170
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00040|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                5170
_reflns_number_total             11922
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic010826h_6.cif
_cod_data_source_block           CpRu(PPh3)(CCPh)(S)ZrCp2
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C20 H20 O P S Ru Zr '
_cod_database_code               4320794