Intramolecular π-stacking in cationic iridium(iii) complexes with a triazole‒pyridine type ancillary ligand: synthesis, photophysics, electrochemistry properties and piezochromic behavior
Shan, Guo-Gang; Li, Hai-Bin; Zhu, Dong-Xia; Su, Zhong-Min; Liao, Yi; Journal of Materials Chemistry 22 (2012) 12736–; doi:10.1039/c2jm30480e

data_7208030
_publ_section_title
;
 Intramolecular \p-stacking in cationic iridium(iii) complexes with a
 triazole--pyridine type ancillary ligand: synthesis, photophysics,
 electrochemistry properties and piezochromic behavior
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              12736
_journal_paper_doi               10.1039/c2jm30480e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'C41 H30 F6 Ir N6 P'
_chemical_formula_weight         943.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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-97
_cell_angle_alpha                109.763(5)
_cell_angle_beta                 90.435(5)
_cell_angle_gamma                91.581(5)
_cell_formula_units_Z            4
_cell_length_a                   14.169(5)
_cell_length_b                   15.705(5)
_cell_length_c                   17.649(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3694(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.970
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.1013
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22208
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    3.728
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_refine_diff_density_max         2.123
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         15892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0729P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1565
_reflns_number_gt                9408
_reflns_number_total             15892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm30480e.txt
_cod_data_source_block           33
_cod_database_code               7208030