Synthesis and photoelectric performances of blue-green emitting iridium phenylpyridine complexes using N,N′-heteroaromatic ancillary ligands
Huixia, Xu; Peng, Sun; Dan, Zhao; Tingting, Yang; Yuying, Hao; Hua, Wang; Heping, Shi; Bingshe, Xu; New J. Chem. 39 (2015) 5293–; doi:10.1039/C5NJ00195A

data_7054830
_publ_section_title
;
 Synthesis and photoelectric performances of blue-green emitting iridium
 phenylpyridine complexes using N,N&#x2032;-heteroaromatic ancillary
 ligands
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              5293
_journal_paper_doi               10.1039/C5NJ00195A
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C36 H24 F3 Ir N6'
_chemical_formula_weight         789.81
_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
;
2012-10-10 deposited with the CCDC.
2015-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.040(5)
_cell_angle_beta                 94.595(5)
_cell_angle_gamma                105.072(5)
_cell_formula_units_Z            2
_cell_length_a                   9.979(5)
_cell_length_b                   12.906(7)
_cell_length_c                   13.397(7)
_cell_measurement_reflns_used    2853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.51
_cell_measurement_theta_min      2.31
_cell_volume                     1653.2(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11818
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    4.089
_exptl_absorpt_correction_T_max  0.7098
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                4772
_reflns_number_total             5861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj00195a1.cif
_cod_data_source_block           p1
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7054830--7054832.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054830