Highly Efficient Orange Phosphorescent Organic Light-Emitting Diodes Based on Iridium (III) Complex with Diethyldithiocarbamate (S^S) as the Ancillary Ligand
Mei, Qunbo; Chen, Chen; Tian, Ruqiang; Yang, Min; tong, bihai; Hua, Qingfang; Shi, Yujie; Fan, Quli; Ye, Shanghui; RSC Adv.  (2016) –; doi:10.1039/C6RA12529H

data_7225754
_publ_section_title
;
 Highly Efficient Orange Phosphorescent Organic Light-Emitting Diodes
 Based on Iridium (III) Complex with Diethyldithiocarbamate (S^S) as the
 Ancillary Ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA12529H
_journal_year                    2016
_chemical_formula_sum            'C38 H34 Cl2 Ir N5 S2'
_chemical_formula_weight         887.92
_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
_audit_update_record
;
2015-05-21 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                72.0860(10)
_cell_angle_beta                 88.803(2)
_cell_angle_gamma                81.7040(10)
_cell_formula_units_Z            2
_cell_length_a                   10.4442(7)
_cell_length_b                   13.1344(10)
_cell_length_c                   15.5974(12)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.43
_cell_volume                     2014.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16475
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.583
_exptl_absorpt_correction_T_max  0.6156
_exptl_absorpt_correction_T_min  0.5062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.151
_refine_diff_density_min         -2.761
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         9736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.029
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                9299
_reflns_number_total             9736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra12529h2.cif
_cod_data_source_block           mqbdta
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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      'P-1   '
_cod_database_code               7225754