Coordination Complexes of Pentamethylcyclopentadienyl Iridium(III) Diiodide with Tin(II) Phthalocyanine and Pentamethylcyclopentadienyl Iridium(II) Halide with Fullerene C60‒Anions
Konarev, Dmitri V.; Troyanov, Sergey I.; Kuzmin, Alexey V.; Nakano, Yoshiaki; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.; Organometallics 34 (2015) 879–; doi:10.1021/om501210s

data_4085568
_publ_section_title
;
 Coordination Complexes of Pentamethylcyclopentadienyl Iridium(III)
 Diiodide with Tin(II) Phthalocyanine and Pentamethylcyclopentadienyl
 Iridium(II) Halide with Fullerene C60--Anions
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              879
_journal_paper_doi               10.1021/om501210s
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety
'(C42 H31 I2 Ir N8 Sn), (C16 H36 N), (C60), 0.5(C6 H14)'
_chemical_formula_sum            'C121 H74 I2 Ir N9 Sn'
_chemical_formula_weight         2218.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.345(8)
_cell_angle_beta                 102.870(9)
_cell_angle_gamma                99.704(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1570(10)
_cell_length_b                   19.9860(10)
_cell_length_c                   22.457(2)
_cell_measurement_reflns_used    40000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34
_cell_measurement_theta_min      4
_cell_volume                     4183.1(7)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84344
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70544
_diffrn_reflns_point_group_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        30.100
_diffrn_reflns_theta_max         35.854
_diffrn_reflns_theta_min         2.288
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    4.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       needle
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.370
_refine_diff_density_min         -3.173
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       0.0047(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         19320
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16569
_reflns_number_total             19320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501210s_si_003.cif
_cod_data_source_block           comp2
_cod_depositor_comments
'Adding full bibliography for 4085565--4085568.cif.'
_cod_original_cell_volume        4183.1(6)
_cod_database_code               4085568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.855
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              45187
_shelx_hkl_checksum              24257