Microwave-assisted one-pot synthesis of new ionic cyclometalated iridium complexes of [Ir(bzq)2(N^N)]+A- type and their selected electroluminescent properties
Orwat, Bartosz; Witkowska, Ewelina; Kownacki, Ireneusz; Oh, Myong-joon; Hoffmann, Marcin; Kubicki, Maciej; Grzelak, Izabela; Marciniec, Bogdan; Głowacki, Ireneusz; Luszczynska, Beata; Wiosna-Sałyga, Gabriela; Ulanski, Jacek; Ledwon, Przemyslaw; Lapkowski, Mieczyslaw; Dalton Trans.  (2017) –; doi:10.1039/C7DT01372H

data_7043390
_publ_section_title
;
 Microwave-assisted one-pot synthesis of new ionic cyclometalated iridium
 complexes of [Ir(bzq)2(N^N)]+A- type and their selected
 electroluminescent properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01372H
_journal_year                    2017
_chemical_formula_moiety         'C36 H24 Ir N4, F6 P, C2 H4 Cl2'
_chemical_formula_sum            'C38 H28 Cl2 F6 Ir N4 P'
_chemical_formula_weight         948.71
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2017-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.662(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7207(5)
_cell_length_b                   14.4809(6)
_cell_length_c                   18.6448(12)
_cell_measurement_reflns_used    5535
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.6470
_cell_measurement_theta_min      3.5310
_cell_volume                     3427.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1544
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.786
_diffrn_reflns_theta_min         3.130
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.37.35 (release 13-08-2014 
CrysAlis171 .NET, compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8471
_refine_ls_number_restraints     288
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0267P)^2^+36.6263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7235
_reflns_number_total             8471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01372h2.cif
_cod_data_source_block           2
_cod_database_code               7043390
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              59201