(2,9-Dimethyl-1,10-phenanthroline)bis[2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate and (2,9-dimethyl-1,10-phenanthroline)bis[5-methyl-2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate–diethyl ether–acetonitrile (1/0.61/0.78)
Gienau, Trevor J.; Clay, Malachi; Brennessel, William W.; Reed, Carly R.; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989024012039

data_2023347
_publ_section_title
;
 (2,9-Dimethyl-1,10-phenanthroline)bis[2-(pyridin-2-yl)phenyl]iridium(III)
 hexafluorophosphate and
 (2,9-dimethyl-1,10-phenanthroline)bis[5-methyl-2-(pyridin-2-yl)phenyl]iridium(III)
 hexafluorophosphate--diethyl ether--acetonitrile (1/0.61/0.78)
;
_journal_coeditor_code           ZV2036
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024012039
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac
'[Ir (C14 H12 N2) (C12 H10 N)2] P F6, 0.61C4 H10 O, 0.78C2 H3 N'
_chemical_formula_moiety
'C38 H32 Ir N4 +, F6 P -, 0.61(C4 H10 O), 0.78(C2 H3 N)'
_chemical_formula_sum            'C42 H40.44 F6 Ir N4.78 O0.61 P'
_chemical_formula_weight         959.08
_chemical_name_systematic
'(2,9-Dimethyl-1,10-phenanthroline)bis[5-methyl-2-(pyridin-2-yl)phenyl]iridium(III) hexafluorophosphate--diethyl ether--acetonitrile (1/0.61/0.78)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5-ac6-015
(compiled 2023.12.04 svn.r209d9fb2 for Rigaku Oxford Diffraction, GUI svn.r6873)
;
_cell_angle_alpha                74.8888(6)
_cell_angle_beta                 78.9993(7)
_cell_angle_gamma                88.7599(6)
_cell_formula_units_Z            2
_cell_length_a                   9.17379(7)
_cell_length_b                   13.10065(9)
_cell_length_c                   16.55352(14)
_cell_measurement_reflns_used    40596
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.6750
_cell_measurement_theta_min      2.8070
_cell_volume                     1884.53(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)
;
_computing_data_collection
'CrysAlisPro system (CCD 43.104a 64-bit (release 22-12-2023))'
_computing_data_reduction
;
CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5-ac6-015 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5-ac6-015 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62414
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.263
_diffrn_reflns_theta_min         2.817
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       plate
_exptl_crystal_F_000             954
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.018
_refine_diff_density_max         1.249
_refine_diff_density_min         -1.037
_refine_ls_extinction_coef       0.00030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8074
_refine_ls_number_restraints     441
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+2.8830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                7770
_reflns_number_total             8074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zv2036.cif
_cod_data_source_block           2
_cod_database_code               2023347
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.871
_shelx_hkl_checksum              43460
_shelx_res_checksum              75215