From Mononuclear to Dinuclear Iridium(III) Complex: Effective Tuning of the Optoelectronic Characteristics for Organic Light-Emitting Diodes.
Yang, Xiaolong; Xu, Xianbin; Dang, Jing-Shuang; Zhou, Guijiang; Ho, Cheuk-Lam; Wong, Wai-Yeung; Inorganic chemistry 55 (2016) 1720–1727; doi:10.1021/acs.inorgchem.5b02625

data_4344875
_publ_section_title
;
 From Mononuclear to Dinuclear Iridium(III) Complex: Effective Tuning of
 the Optoelectronic Characteristics for Organic Light-Emitting Diodes.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1720
_journal_page_last               1727
_journal_paper_doi               10.1021/acs.inorgchem.5b02625
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C52 H57 Ir2 N6 O5'
_chemical_formula_weight         1230.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   18.679(10)
_cell_length_b                   22.856(12)
_cell_length_c                   12.905(7)
_cell_measurement_reflns_used    2561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.20
_cell_measurement_theta_min      2.36
_cell_volume                     5509(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1162
_diffrn_reflns_av_sigmaI/netI    0.1290
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18350
_diffrn_reflns_theta_full        24.69
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    4.873
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.085
_refine_diff_density_max         5.476
_refine_diff_density_min         -5.824
_refine_diff_density_rms         0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4711
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.1300
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+876.3229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3039
_refine_ls_wR_factor_ref         0.3343
_reflns_number_gt                2765
_reflns_number_total             4711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02625_si_003.cif
_cod_data_source_block           YXL-136-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4344875