Bridged diiridium complexes for electrophosphorescent OLEDs: synthesis, X-ray crystal structures, photophysics, and devices
Bettington, Sylvia; Tavasli, Mustafa; Bryce, Martin R.; Batsanov, Andrei S.; Thompson, Amber L.; Al Attar, Hameed A.; Dias, Fernando B.; Monkman, Andrew P.; Journal of Materials Chemistry 16 (2006) 1046–; doi:10.1039/b515258e

data_7203161
_publ_section_title
;
 Bridged diiridium complexes for electrophosphorescent OLEDs:
 synthesis, X-ray crystal structures, photophysics, and devices
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1046
_journal_paper_doi               10.1039/b515258e
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C120 H144 Cl2 Ir2 N4,2(C H2 Cl2),H2 O'
_chemical_formula_sum            'C122 H150 Cl6 Ir2 N4 O'
_chemical_formula_weight         2285.56
_chemical_melting_point          ?
_chemical_name_systematic
; tetrakis(9,9-dihexyl-2-(pyridin-2-yl)fluorene-C^2^,N')-bis-(\m-
chloro)diiridium, bis(dichloromethane) hydrate
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :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                   21.932(2)
_cell_length_b                   25.059(2)
_cell_length_c                   40.880(4)
_cell_measurement_reflns_used    6744
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.413
_cell_measurement_theta_min      3.173
_cell_volume                     22467(3)
_computing_cell_refinement       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_collection       'SMART-NT V6.1 (Bruker, 2000)'
_computing_data_reduction        'SMART-NT V6.1 (Bruker, 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_sigmaI/netI    0.1074
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            18780
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.6587
_exptl_absorpt_correction_T_min  0.4735
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP (SHELXTL,1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             9392
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.814
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5808
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.1190
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^+3.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2335
_reflns_number_gt                3800
_reflns_number_total             5808
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b515258e.txt
_cod_data_source_block           (3)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' according to
'/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        22467(4)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7203161