An investigation on the second-order nonlinear optical response of cationic bipyridine or phenanthroline iridium(iii) complexes bearing cyclometallated 2-phenylpyridines with a triphenylamine substituent.
Hierlinger, Claus; Cordes, David B.; Slawin, Alexandra M. Z.; Colombo, Alessia; Dragonetti, Claudia; Righetto, Stefania; Roberto, Dominique; Jacquemin, Denis; Zysman-Colman, Eli; Guerchais, Véronique; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8292–8300; doi:10.1039/c8dt00754c

data_7046468
_publ_section_title
;
 An investigation on the second-order nonlinear optical response of
 cationic bipyridine or phenanthroline iridium(iii) complexes bearing
 cyclometallated 2-phenylpyridines with a triphenylamine substituent.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8292
_journal_page_last               8300
_journal_paper_doi               10.1039/c8dt00754c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C76 H66 Ir N6, 1.25(C H2 Cl2), P F6'
_chemical_formula_sum            'C77.25 H68.5 Cl2.5 F6 Ir N6 P'
_chemical_formula_weight         1506.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2018-01-18
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
;
2018-01-18 deposited with the CCDC.
2018-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                111.009(8)
_cell_angle_beta                 102.642(9)
_cell_angle_gamma                90.125(7)
_cell_formula_units_Z            2
_cell_length_a                   12.508(5)
_cell_length_b                   17.601(8)
_cell_length_c                   18.137(8)
_cell_measurement_reflns_used    2511
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.10
_cell_measurement_theta_min      1.80
_cell_volume                     3623(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1828
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43499
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.834
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1525.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/hexane'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     866
_refine_ls_number_reflns         13028
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.2055
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0958P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.2173
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6339
_reflns_number_total             13028
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8dt00754c2.cif
_cod_data_source_block           3a
_cod_depositor_comments          'Adding full bibliography for 7046468.cif.'
_cod_database_code               7046468
_shelx_res_checksum              78777