Green-emitting iridium(iii) complexes containing sulfanyl- or sulfone-functionalized cyclometallating 2-phenylpyridine ligands.
Constable, Edwin C.; Ertl, Cathrin D.; Housecroft, Catherine E.; Zampese, Jennifer A.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5343–5356; doi:10.1039/c3dt53626b

data_7029540
_publ_section_title
;
 Green-emitting iridium(iii) complexes containing sulfanyl- or
 sulfone-functionalized cyclometallating 2-phenylpyridine ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5343
_journal_page_last               5356
_journal_paper_doi               10.1039/c3dt53626b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'4(C32 H22 F2 Ir N4), 4(F6 P), C4 H10 O, 2(C H2 Cl2)'
_chemical_formula_sum            'C134 H102 Cl4 F32 Ir4 N16 O P4'
_chemical_formula_weight         3594.88
_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-2013
_cell_angle_alpha                66.1650(10)
_cell_angle_beta                 81.642(2)
_cell_angle_gamma                67.3900(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2353(6)
_cell_length_b                   16.2890(7)
_cell_length_c                   17.6451(7)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      67.88
_cell_measurement_theta_min      2.74
_cell_volume                     3454.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23674
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         68.224
_diffrn_reflns_theta_min         3.179
_exptl_absorpt_coefficient_mu    9.298
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             1750
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         11699
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0677P)^2^+6.5903P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10552
_reflns_number_total             11699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53626b1.cif
_cod_data_source_block           ce206
_cod_database_code               7029540
_shelx_estimated_absorpt_t_min   0.139
_shelx_estimated_absorpt_t_max   0.562
_shelxl_version_number           2013-2
_shelx_res_checksum              76384
_shelx_hkl_checksum              51752