Photophysical and electroluminescence properties of bis(2',6'-difluoro-2,3'-bipyridinato-N,C4')iridium(picolinate) complexes: effect of electron-withdrawing and electron-donating group substituents at the 4' position of the pyridyl moiety of the cyclometalated ligand
K. S. Bejoymohandas; Arunandan Kumar; S. Varughese; E. Varathan; V. Subramanian; M. L. P. Reddy; Journal of Materials Chemistry C 3 (2015) 7405–7420; doi:10.1039/C5TC01260K

data_7234298
_publ_section_title
;
 Photophysical and electroluminescence properties of
 bis(2',6'-difluoro-2,3'-bipyridinato-N,C4')iridium(picolinate) complexes:
 effect of electron-withdrawing and electron-donating group substituents
 at the 4' position of the pyridyl moiety of the cyclometalated ligand
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7405
_journal_page_last               7420
_journal_paper_doi               10.1039/C5TC01260K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety
;
C28 H18 F4 Ir N5 O4, C H2 Cl2
;
_chemical_formula_sum            'C29 H20 Cl2 F4 Ir N5 O4'
_chemical_formula_weight         841.60
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.189(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.069(3)
_cell_length_b                   12.029(3)
_cell_length_c                   19.562(5)
_cell_measurement_reflns_used    5343
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2837.9(12)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r14k (Rigaku, 2012)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24916
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         3.130
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
R. H. Blessing Acta Crystallogr., Sect. A, 1995, 51, 33-38
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       Block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+1.0336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5826
_reflns_number_total             6465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-7405.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2837.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7234298
_shelx_estimated_absorpt_t_min   0.190
_shelx_estimated_absorpt_t_max   0.317
_shelxl_version_number           2013-4
_shelx_res_checksum              9157
_shelx_hkl_checksum              41741