Control of Intramolecular π-π Stacking Interaction in Cationic Iridium Complexes via Fluorination of Pendant Phenyl Rings
Lei He; Dongxin Ma; Lian Duan; Yongge Wei; Juan Qiao; Deqiang Zhang; Guifang Dong; Liduo Wang; Yong Qiu; Inorganic Chemistry 51 (2012) 4502–4510; doi:10.1021/ic2021325

data_4328879
_publ_section_title
;
 Control of Intramolecular \p-\p Stacking Interaction in Cationic Iridium
 Complexes via Fluorination of Pendant Phenyl Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4502
_journal_page_last               4510
_journal_paper_doi               10.1021/ic2021325
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C36 H22 F11 Ir N5 P'
_chemical_formula_weight         956.76
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.067(3)
_cell_length_b                   18.067(3)
_cell_length_c                   43.026(9)
_cell_measurement_temperature    153.2(2)
_cell_volume                     14044(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.2(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            49205
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.942
_exptl_absorpt_correction_T_max  0.2610
_exptl_absorpt_correction_T_min  0.1975
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       Block
_exptl_crystal_F_000             7424
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.47
_refine_diff_density_max         1.256
_refine_diff_density_min         -1.316
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+109.5036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                6326
_reflns_number_total             6900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021325_si_003.cif
_cod_data_source_block           test
_cod_original_cell_volume        14045(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4328879