[Ir(N^N^N)(C^N)L](+): a new family of luminophores combining tunability and enhanced photostability.
Chirdon, Danielle N.; Transue, Wesley J.; Kagalwala, Husain N.; Kaur, Aman; Maurer, Andrew B.; Pintauer, Tomislav; Bernhard, Stefan; Inorganic chemistry 53 (2014) 1487–1499; doi:10.1021/ic402411g

data_4337396
_publ_section_title
;
 [Ir(N^N^N)(C^N)L](+): a new family of luminophores combining tunability
 and enhanced photostability.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1487
_journal_page_last               1499
_journal_paper_doi               10.1021/ic402411g
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C28 H23 Cl Ir N4 O, F6 P, 0.5(C2 H6 O2), C2 H3 N'
_chemical_formula_sum            'C31 H29 Cl F6 Ir N5 O2 P'
_chemical_formula_weight         876.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                112.8650(10)
_cell_angle_beta                 98.1830(10)
_cell_angle_gamma                101.1700(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0342(2)
_cell_length_b                   15.3470(4)
_cell_length_c                   16.4079(4)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    150
_cell_measurement_theta_max      32.701
_cell_measurement_theta_min      2.434
_cell_volume                     1775.05(8)
_computing_cell_refinement       'SAINT(Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 2000)'
_computing_publication_material  'ORTEP-3 for windows (Faruggia, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker Smart ApexII'
_diffrn_measurement_method       '\f and\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31772
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.717
_diffrn_reflns_theta_min         1.545
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_T_max  0.625
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.119
_platon_squeeze_details
;
;
_refine_diff_density_max         2.332
_refine_diff_density_min         -2.012
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         12005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.780
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2200P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11267
_reflns_number_total             12005
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402411g_si_002.cif
_cod_data_source_block           IrppytpyClPF6
_cod_original_cell_volume        1775.04(8)
_cod_database_code               4337396
_shelx_estimated_absorpt_t_min   0.342
_shelx_estimated_absorpt_t_max   0.650
_shelxl_version_number           2013-2
_shelx_res_checksum              68988
_shelx_hkl_checksum              91047