Iridium and Platinum Complexes of Li+@C60
Watanabe, Takahito; Itoh, Masato F.; Komuro, Takashi; Okada, Hiroshi; Sakai, Takeshi; Ono, Yoshihiro; Kawachi, Kazuhiko; Kasama, Yasuhiko; Tobita, Hiromi; Organometallics 33 (2014) 608–; doi:10.1021/om4008899

data_4082485
_publ_section_title
;
 Iridium and Platinum Complexes of Li+@C60
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              608
_journal_paper_doi               10.1021/om4008899
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'(C97 H30 Cl Ir Li O P2), 1 (C H Cl3), 1.25(C6 H6), 0.25(C6 H4 Cl2), (F6 P)'
_chemical_formula_sum            'C107 H39.5 Cl4.5 F6 Ir Li O P3'
_chemical_formula_weight         1906.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.1103(13)
_cell_angle_beta                 90.2211(14)
_cell_angle_gamma                98.3385(17)
_cell_formula_units_Z            2
_cell_length_a                   13.8737(4)
_cell_length_b                   16.1595(5)
_cell_length_c                   17.8143(5)
_cell_measurement_reflns_used    14803
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     3568.60(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34855
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         16213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0582P)^2^+9.3943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                14439
_reflns_number_total             16213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4008899_si_002.cif
_cod_data_source_block           '[(Li@C60)IrCl(CO)(PPh3)2](PF6)'
_cod_original_cell_volume        3568.60(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C107 H39.50 Cl4.50 F6 Ir Li O P3'
_cod_database_code               4082485