Iridium(I) and Rhodium(I) Cationic Complexes with Triphosphinocalix[6]arene Ligands: Dynamic Motion with Size-Selective Molecular Encapsulation
Obora, Yasushi; Liu, Yun Kui; Jiang, Li Hong; Takenaka, Kazuhiro; Tokunaga, Makoto; Tsuji, Yasushi; Organometallics 24 (2005) 4–6; doi:10.1021/om049227j

data_4085613
_publ_section_title
;
 Iridium(I) and Rhodium(I) Cationic Complexes with
 Triphosphinocalix[6]arene Ligands: Dynamic Motion with Size-Selective
 Molecular Encapsulation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              4
_journal_page_last               6
_journal_paper_doi               10.1021/om049227j
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C243 H286 B3 Cl6 F12 Ir3 O12 P6 '
_chemical_formula_sum            'C243 H286 B3 Cl6 F12 Ir3 O12 P6'
_chemical_formula_weight         4634.56
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             2004-06-07
_audit_creation_method           'by CrystalStructure 3.6.0'
_cell_angle_alpha                90
_cell_angle_beta                 117.045(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   33.750(11)
_cell_length_b                   20.155(6)
_cell_length_c                   20.504(7)
_cell_measurement_reflns_used    19890
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     12422(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50765
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.702
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4772.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.92
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.505
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         10052
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.0220
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                10052
_reflns_number_total             14633
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            Organometallics_2005_4.cif
_cod_data_source_block           '__2a'
_cod_original_cell_volume        12422.4(65)
_cod_original_formula_sum        'C243 H286 B3 Cl6 F12 Ir3 O12 P6 '
_cod_database_code               4085613