Two-photon luminescence from polar bis-terpyridyl-stilbene derivatives of Ir(III) and Ru(II).
Natrajan, Louise S.; Toulmin, Anita; Chew, Alex; Magennis, Steven W.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 10837–10846; doi:10.1039/c0dt00750a

data_7026827
_publ_section_title
;
 Two-photon luminescence from polar bis-terpyridyl-stilbene derivatives of
 Ir(III) and Ru(II).
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10837
_journal_page_last               10846
_journal_paper_doi               10.1039/c0dt00750a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C60 H50.67 F20 Ir N6 O4.33 P3.33'
_chemical_formula_weight         1600.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   25.3220(18)
_cell_length_b                   25.3220(18)
_cell_length_c                   51.3290(18)
_cell_measurement_reflns_used    9308
_cell_measurement_temperature    150(2)
_cell_volume                     28503(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and Bruker SHELXTL (Sheldrick, 1997)
;
_computing_publication_material
;
WinGX publication routines (Farrugia, 1999) and Bruker SHELXTL (Sheldrick, 1997)
;
_computing_structure_refinement
;
Maxus (Mackay et al., 1999) and SHELXL-97 (Sheldrick, 1997)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_sigmaI/netI    0.1415
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            9064
_diffrn_reflns_theta_full        23.58
_diffrn_reflns_theta_max         23.58
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.8023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14298
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.2362
_refine_ls_R_factor_gt           0.1076
_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^)+(0.1752P)^2^+422.8976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2614
_refine_ls_wR_factor_ref         0.3626
_reflns_number_gt                1914
_reflns_number_total             4732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00750a.txt
_cod_data_source_block           ln8182
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7026827