A Novel Solution-Processible Heterodinuclear AlIII/IrIII Complex for Host-Dopant Assembly OLEDs
Jung Oh Huh; Min Hyung Lee; Hyosook Jang; Kyu Young Hwang; Jong Soon Lee; Se Hun Kim; Youngkyu Do; Inorganic Chemistry 47 (2008) 6566–6568; doi:10.1021/ic8002806

data_4305309
_publ_contact_author_address
;
Department of Chemistry and School of Molecular Science (BK21),
Centre for Molecular Design and Synthesis, KAIST,
Daejeon 305-701,
Korea
;
_publ_contact_author_email       ykdo@kaist.ac.kr
_publ_contact_author_fax         +82-42-869-2810
_publ_contact_author_name
;
Youngkyu Do
;
_publ_contact_author_phone       +82-42-869-2829
_publ_section_title
;
A Novel Solution-Processible Heterodinuclear AlIII/IrIII Complex for
Host-Dopant Assembly OLEDs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6566
_journal_page_last               6568
_journal_paper_doi               10.1021/ic8002806
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         C76H77AlF6IrN6O3P(CH2Cl2)(C4H10O)0.75
_chemical_formula_sum            'C80 H86.5 Al Cl2 F6 Ir N6 O3.75 P'
_chemical_formula_weight         1627.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.329(4)
_cell_length_b                   28.329(4)
_cell_length_c                   21.824(4)
_cell_measurement_reflns_used    21793
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.62
_cell_measurement_theta_min      1.38
_cell_volume                     17514(5)
_computing_cell_refinement       HKL2000-Scalepack
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000-Scalepack
_computing_molecular_graphics    ORTEP3
_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 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Silicon double crystal monochromator'
_diffrn_radiation_source         PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74787
_diffrn_reflns_theta_full        28.62
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            'bright red'
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             6652
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.231
_refine_diff_density_min         -4.079
_refine_diff_density_rms         0.183
_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     983
_refine_ls_number_reflns         21793
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.928
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1647P)^2^+37.1536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2563
_reflns_number_gt                15524
_reflns_number_total             21793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8002806-file002.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C80 H86.50 Al Cl2 F6 Ir N6 O3.75 P'
_cod_database_code               4305309