Formylated chloro-bridged iridium(iii) dimers as OLED materials: opening up new possibilities.
Wong, Michael Y.; Xie, Guohua; Tourbillon, Clarisse; Sandroni, Martina; Cordes, David B.; Slawin, Alexandra M. Z.; Samuel, Ifor D. W.; Zysman-Colman, Eli; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8419–8432; doi:10.1039/c4dt03127j

data_7033595
_publ_section_title
;
 Formylated chloro-bridged iridium(iii) dimers as OLED materials: opening
 up new possibilities.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8419
_journal_page_last               8432
_journal_paper_doi               10.1039/c4dt03127j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C52 H40 Cl2 Ir2 N4 O4'
_chemical_formula_sum            'C52 H40 Cl2 Ir2 N4 O4'
_chemical_formula_weight         1240.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-11
_audit_creation_method           'by CrystalStructure 4.1'
_audit_update_record
;
2014-12-15 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.998(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.0995(19)
_cell_length_b                   20.038(3)
_cell_length_c                   29.679(5)
_cell_measurement_reflns_used    17420
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.20
_cell_volume                     6500.7(18)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 11.628
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            97749
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.450
_diffrn_reflns_theta_min         1.232
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.219
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-dichloroethane/diethyl ether'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.45
_refine_diff_density_min         -2.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     581
_refine_ls_number_reflns         11956
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.1243
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1024P)^2^+257.9668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3092
_refine_ls_wR_factor_ref         0.3223
_reflns_number_gt                8330
_reflns_number_total             11956
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c4dt03127j2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7033594--7033597.cif.'
_cod_database_code               7033595
_shelxl_version_number           2014/6
_shelx_res_checksum              13425