The First RuIIPdII2S3 Metallochelate Ring Formed on a [Ru(bpy)2]2+ Core
Takashi Yoshimura; Atsushi Shinohara; Masakazu Hirotsu; Takumi Konno; Chemistry Letters 34 (2005) 1310–; doi:10.1246/cl.2005.1310

data_8000071
_publ_contact_author
;
      Takashi Yoshimura
   Department of Chemistry, Graduate School of Science, Osaka University,
Toyonaka, Osaka, 560-0043, Japan
;
_publ_section_title
;
 The First RuIIPdII2S3 Metallochelate Ring Formed on a [Ru(bpy)2]2+
 Core
;
_journal_issue                   10
_journal_name_full               'Chemistry Letters'
_journal_page_first              1310
_journal_paper_doi               10.1246/cl.2005.1310
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C64 H100 Cl6 N20 O27 Pd6 S10 Ru2 '
_chemical_formula_sum            'C64 H100 Cl6 N20 O27 Pd6 Ru2 S10'
_chemical_formula_weight         2955.47
_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                98.01(2)
_cell_angle_beta                 104.86(3)
_cell_angle_gamma                91.12(4)
_cell_formula_units_Z            2
_cell_length_a                   17.984(7)
_cell_length_b                   25.060(8)
_cell_length_c                   11.776(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      10.0
_cell_volume                     5071(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9898
_diffrn_reflns_theta_max         22.50
_diffrn_standards_decay_%        0.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2932.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.18
_refine_diff_density_min         -1.34
_refine_ls_extinction_coef       0.0000
_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   1.422
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1061
_refine_ls_number_reflns         9495
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          -0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                7966
_reflns_number_total             9495
_reflns_threshold_expression     >2.0sigma(I)
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C64 H100 Cl6 N20 O27 Pd6 S10 Ru2 '
_cod_database_code               8000071