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_4085612
_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         'C108 H123 O6 P3'
_chemical_formula_sum            'C108 H123 O6 P3'
_chemical_formula_weight         1610.08
_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'
_audit_creation_date             2000-11-30
_audit_creation_method           'by CrystalStructure v1.00'
_cell_angle_alpha                90
_cell_angle_beta                 98.6988(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7596(3)
_cell_length_b                   33.0204(5)
_cell_length_c                   19.5277(4)
_cell_measurement_reflns_used    65791
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     9407.7(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 1.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9715
_diffrn_measured_fraction_theta_max 0.9715
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            85314
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.425
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         7879
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.001Fo^2^ + 1.000\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                7879
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            Organometallics_2005_4.cif
_cod_data_source_block           '_1a'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4085612