Cyclic Tetramers Composed of Rhodium(III), Iridium(III), or Ruthenium(II) Half-Sandwich and 6-Purinethiones
Kazuaki Yamanari; Rie Ito; Shiori Yamamoto; Takumi Konno; Akira Fuyuhiro; Kousuke Fujioka; Ryuichi Arakawa; Inorganic Chemistry 41 (2002) 6824–6830; doi:10.1021/ic020449o

data_4319009
_publ_section_title
;
 Cyclic Tetramers Composed of Rhodium(III), Iridium(III), or Ruthenium(II)
 Half-Sandwich and 6-Purinethiones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6824
_journal_page_last               6830
_journal_paper_doi               10.1021/ic020449o
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C70 H102 F6 N16 O14 S6 Rh4 '
_chemical_formula_sum            'C70 H102 F6 N16 O14 Rh4 S6'
_chemical_formula_weight         2109.65
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      86
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3823(3)
_cell_length_b                   21.3823(3)
_cell_length_c                   20.1766(3)
_cell_measurement_reflns_used    128984
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     9224.8(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SAPI91
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54348
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.56
_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   0.849
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6669
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.0280
_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         0.1445
_reflns_number_gt                6669
_reflns_number_total             10583
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic020449o_2.cif
_cod_data_source_block           '[Rh4(Cp*)4(H0.5put)4](CF3SO3)2'
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C70 H102 F6 N16 O14 S6 Rh4 '
_cod_database_code               4319009