Mixed annihilation electrogenerated chemiluminescence of iridium(iii) complexes.
Soulsby, Lachlan C.; Hayne, David J.; Doeven, Egan H.; Wilson, David J. D.; Agugiaro, Johnny; Connell, Timothy U.; Chen, Lifen; Hogan, Conor F.; Kerr, Emily; Adcock, Jacqui L.; Donnelly, Paul S.; White, Jonathan M.; Francis, Paul S.; Physical chemistry chemical physics : PCCP 20 (2018) 18995–19006; doi:10.1039/c8cp01737a

data_7231076
_publ_section_title
;
 Mixed annihilation electrogenerated chemiluminescence of iridium(iii)
 complexes.
;
_journal_issue                   28
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              18995
_journal_page_last               19006
_journal_paper_doi               10.1039/c8cp01737a
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C39 H24 Cl2 F16 Ir N6 P'
_chemical_formula_weight         1174.71
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-15 deposited with the CCDC.
2018-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                84.354(3)
_cell_angle_beta                 77.044(3)
_cell_angle_gamma                75.399(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9028(4)
_cell_length_b                   12.4757(4)
_cell_length_c                   14.8516(5)
_cell_measurement_reflns_used    5935
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      30.8000
_cell_measurement_theta_min      3.6600
_cell_volume                     2077.79(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19183
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         3.225
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.491
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       rod
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.562
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.529
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         12063
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0573P)^2^+1.0371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10396
_reflns_number_total             12063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp01737a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7231076.cif.'
_cod_original_cell_volume        2077.80(13)
_cod_database_code               7231076
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_usercomment     'TUCPF02 RX PSD'
_oxdiff_exptl_absorpt_empirical_full_min 0.512
_oxdiff_exptl_absorpt_empirical_full_max 1.680
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              29500
_shelx_hkl_checksum              31011