Diastereomeric separation of [{M(Cp*)(ado)}3]3+ (M = RhIII, IrIII; ado = adenosinato): crystal structure of an inclusion compound [{Rh(Cp*)(ado)}3](CF3SO3)3·MeOH
Yamanari, Kazuaki; Ito, Rie; Yamamoto, Shiori; Fuyuhiro, Akira; Chemical Communications  (2001) 1414–; doi:10.1039/b102870g

data_7125473
_publ_section_title
;
 Diastereomeric separation of [{M(Cp*)(ado)}3]3+ (M = RhIII, IrIII; ado =
 adenosinato): crystal structure of an inclusion compound
 [{Rh(Cp*)(ado)}3](CF3SO3)3&#x00B7;MeOH
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1414
_journal_paper_doi               10.1039/b102870g
_journal_year                    2001
_chemical_formula_moiety         'C64 H90 F9 N15 O24.50 S3 Rh3 '
_chemical_formula_sum            'C64 H90 F9 N15 O24.5 Rh3 S3'
_chemical_formula_weight         2037.38
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0185(4)
_cell_length_b                   21.3660(4)
_cell_length_c                   19.4924(3)
_cell_measurement_reflns_used    137658
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     8753.7(3)
_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    SHELXS86
_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  0.000
_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       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47691
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.91
_refine_ls_abs_structure_Flack   0.02(2)
_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   0.652
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     993
_refine_ls_number_reflns         13527
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          -0.0500
_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         0.1373
_reflns_number_gt                13527
_reflns_number_total             20037
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b102870g.txt
_cod_data_source_block
'[{Rh(Cp*)(adenosine)}3][CF3SO3]3$Ba&#x0013;(B.5H2O$Ba$(BH3OH'
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C64 H90 F9 N15 O24.50 S3 Rh3 '
_cod_database_code               7125473