White-light phosphorescence emission from a single molecule: application to OLED
Bolink, Henk J.; De Angelis, Filippo; Baranoff, Etienne; Klein, Cédric; Fantacci, Simona; Coronado, Eugenio; Sessolo, Michele; Kalyanasundaram, K.; Grätzel, Michael; Nazeeruddin, Md. K.; Chemical Communications  (2009) 4672–4674; doi:10.1039/b908946b

data_7111548
_publ_section_title
;
 White-light phosphorescence emission from a single molecule: application
 to OLED
;
_journal_issue                   31
_journal_name_full               'Chemical Communications'
_journal_page_first              4672
_journal_page_last               4674
_journal_paper_doi               10.1039/b908946b
_journal_year                    2009
_chemical_formula_moiety         'C25 H25 Ir N4 O2, C H2 Cl2'
_chemical_formula_sum            'C26 H27 Cl2 Ir N4 O2'
_chemical_formula_weight         690.62
_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                105.916(6)
_cell_angle_beta                 90.915(6)
_cell_angle_gamma                93.309(5)
_cell_formula_units_Z            2
_cell_length_a                   9.5352(5)
_cell_length_b                   9.6023(6)
_cell_length_c                   15.1243(12)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.414
_cell_measurement_theta_min      4.262
_cell_volume                     1328.74(16)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29244
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    5.255
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00233(15)
_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   1.141
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0090P)^2^+1.2766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0371
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                5670
_reflns_number_total             6046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908946bsup1.cif
_cod_data_source_block           n966
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1328.75(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111548