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_7208029
_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            'C37 H24 F10 Ir N8 P'
_chemical_formula_weight         993.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.922(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.089(5)
_cell_length_b                   22.846(5)
_cell_length_c                   16.127(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3650(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_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  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21978
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.794
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0090P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                5144
_reflns_number_total             8239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm30480e.txt
_cod_data_source_block           22
_cod_database_code               7208029