Phenyl substitution of cationic bis-cyclometalated iridium(iii) complexes for iTMC-LEECs.
Suhr, Kristin J.; Bastatas, Lyndon D.; Shen, Yulong; Mitchell, Lauren A.; Frazier, Gary A.; Taylor, David W.; Slinker, Jason D.; Holliday, Bradley J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 17807–17823; doi:10.1039/c6dt03415b

data_7040752
_publ_section_title
;
 Phenyl substitution of cationic bis-cyclometalated iridium(iii) complexes
 for iTMC-LEECs.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17807
_journal_page_last               17823
_journal_paper_doi               10.1039/c6dt03415b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2 C17 H12 N, C10 H8 N2, Ir, P F6, C4 H10 O'
_chemical_formula_sum            'C48 H42 F6 Ir N4 O P'
_chemical_formula_weight         1028.02
_chemical_name_systematic
'[(2,2'-bipyridine)-bis-(2,4-diphenylpyridine)-iridium(III)] hexafluorophosphate'
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-24 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.593(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.704(2)
_cell_length_b                   24.497(4)
_cell_length_c                   12.597(2)
_cell_measurement_reflns_used    9787
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4169.8(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCX-Mini with Mercury 2+ CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43918
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.015
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2048
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/Diethyl Ether'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.083
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9550
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+2.4560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6965
_reflns_number_total             9550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03415b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7040751--7040757.cif.'
_cod_database_code               7040752
_shelx_estimated_absorpt_t_min   0.390
_shelx_estimated_absorpt_t_max   0.907
_shelxl_version_number           2013-4
_shelx_res_checksum              63441
_shelx_hkl_checksum              40809