Regioisomerism in cationic sulfonyl-substituted [Ir(C^N)2(N^N)](+) complexes: its influence on photophysical properties and LEC performance.
Ertl, Cathrin D.; Gil-Escrig, Lidón; Cerdá, Jesús; Pertegás, Antonio; Bolink, Henk J.; Junquera-Hernández, José M; Prescimone, Alessandro; Neuburger, Markus; Constable, Edwin C.; Ortí, Enrique; Housecroft, Catherine E.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 11668–11681; doi:10.1039/c6dt01325b

data_7039251
_publ_section_title
;
 Regioisomerism in cationic sulfonyl-substituted [Ir(C^N)2(N^N)](+)
 complexes: its influence on photophysical properties and LEC performance.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11668
_journal_page_last               11681
_journal_paper_doi               10.1039/c6dt01325b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'2(C34 H28 Ir N4 O4 S2), 2(F6 P), 7(C H2 Cl2)'
_chemical_formula_sum            'C75 H70 Cl14 F12 Ir2 N8 O8 P2 S4'
_chemical_formula_weight         2510.39
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_update_record
;
2015-09-02 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1495(15)
_cell_length_b                   22.5027(19)
_cell_length_c                   23.189(2)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    123
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     9470.7(14)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            72763
_diffrn_reflns_theta_full        25.199
_diffrn_reflns_theta_max         31.499
_diffrn_reflns_theta_min         2.084
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.403
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4935.999
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.27
_refine_diff_density_min         -4.55
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         14611
_refine_ls_number_restraints     1068
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0169725
_refine_ls_shift/su_mean         0.0004863
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 3.92 5.04 1.49 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1539
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1526
_reflns_limit_h_max              24
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                9841
_reflns_number_total             14677
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0863
_oxford_refine_ls_scale          0.037711(3)
_oxford_reflns_number_all        14661
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c6dt01325b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7039251--7039253.cif.'
_cod_original_cell_volume        9470.7(8)
_cod_database_code               7039251