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_4085565
_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
'(C70 H15 Cl Ir), (C16 H36 N), 1.345(C6 H4 Cl2)'
_chemical_formula_sum            'C94.06 H56.37 Cl3.69 Ir N'
_chemical_formula_weight         1523.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.517(2)
_cell_length_b                   15.031(1)
_cell_length_c                   30.299(2)
_cell_measurement_reflns_used    40000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     12531.9(15)
_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 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84344
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            178859
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        30.100
_diffrn_reflns_theta_max         33.208
_diffrn_reflns_theta_min         2.867
_diffrn_source                   'BL 14.2 PSF, BESSY, Berlin, Germany'
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             6139
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         5.121
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         14013
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.1148
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+235.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2615
_refine_ls_wR_factor_ref         0.2645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12133
_reflns_number_total             14013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om501210s_si_004.cif
_cod_data_source_block           comp3
_cod_depositor_comments
'Adding full bibliography for 4085565--4085568.cif.'
_cod_database_code               4085565
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              57145
_shelx_hkl_checksum              26974