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_4319008
_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_sum            'C64 H88 F12 Ir4 N20 O18 S8'
_chemical_formula_weight         2678.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.722(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.215(1)
_cell_length_b                   40.176(4)
_cell_length_c                   14.946(1)
_cell_measurement_reflns_used    26785
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     9135.4(12)
_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  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.8804
_diffrn_measured_fraction_theta_max 0.8804
_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  0.049
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34250
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    6.104
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.40
_refine_diff_density_min         -2.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.336
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     788
_refine_ls_number_reflns         18400
_refine_ls_R_factor_gt           0.0850
_refine_ls_shift/su_max          0.0096
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1961
_reflns_number_gt                11418
_reflns_number_total             18456
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic020449o_1.cif
_cod_data_source_block           '[Ir4(Cp*)4(Haput)4](CF3SO3)4'
_cod_original_cell_volume        9135(1)
_cod_original_formula_sum        'C64 H88 F12 Ir4 N20 O18 S8 '
_cod_database_code               4319008