Piezochromic luminescent (PCL) behavior and aggregation-induced emission (AIE) property of a new cationic iridium(iii) complex.
Shan, Guo-Gang; Li, Hai-Bin; Qin, Jun-Sheng; Zhu, Dong-Xia; Liao, Yi; Su, Zhong-Min; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9590–9593; doi:10.1039/c2dt31013a

data_7019918
_publ_section_title
;
 Piezochromic luminescent (PCL) behavior and aggregation-induced emission
 (AIE) property of a new cationic iridium(iii) complex.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9590
_journal_page_last               9593
_journal_paper_doi               10.1039/c2dt31013a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C73 H47 Cl0 F10 Ir N11 O4 P'
_chemical_formula_sum            'C73 H47 Cl0 F10 Ir N11 O4 P'
_chemical_formula_weight         1555.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                77.078(5)
_cell_angle_beta                 80.701(5)
_cell_angle_gamma                61.405(5)
_cell_formula_units_Z            2
_cell_length_a                   13.080(5)
_cell_length_b                   13.594(5)
_cell_length_c                   23.084(5)
_cell_measurement_reflns_used    21487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      1.73
_cell_volume                     3505(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21487
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         1.73
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.011
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.771
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.0003(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         15645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                11204
_reflns_number_total             15645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31013a.txt
_cod_data_source_block           11
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7019918