Ruthenium Seleno- and Tellurocarbonyl Complexes: Selenium and Tellurium Atom Transfer to a Terminal Carbido Ligand
Mutoh, Yuichiro; Kozono, Naoki; Araki, Miho; Tsuchida, Noriko; Takano, Keiko; Ishii, Youichi; Organometallics 29 (2010) 519–; doi:10.1021/om901029w

data_4067598
_publ_section_title
;
 Ruthenium Seleno- and Tellurocarbonyl Complexes: Selenium and Tellurium
 Atom Transfer to a Terminal Carbido Ligand
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              519
_journal_paper_doi               10.1021/om901029w
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C40 H59 Cl2 N2 P Ru S '
_chemical_formula_sum            'C40 H59 Cl2 N2 P Ru S'
_chemical_formula_weight         802.93
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.7138(19)
_cell_length_b                   16.058(2)
_cell_length_c                   18.424(3)
_cell_measurement_reflns_used    13486
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4057.3(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30673
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.51
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4133 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     425
_refine_ls_number_reflns         9258
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                8155
_reflns_number_total             9258
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om901029w_si_002.cif
_cod_data_source_block           2-CS_CSPCy3
_cod_original_cell_volume        4057.4(10)
_cod_original_formula_sum        'C40 H59 Cl2 N2 P Ru S '
_cod_database_code               4067598