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_7039252
_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_compound_source        'C. Ertl'
_chemical_formula_moiety         'C68 H67 F12 Ir2 N8 O13.50 P2 S4'
_chemical_formula_sum            'C68 H67 F12 Ir2 N8 O13.5 P2 S4'
_chemical_formula_weight         2014.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-05-05
_audit_creation_method           CRYSTALS_ver_14.52
_audit_update_record
;
2015-09-02 deposited with the CCDC.
2016-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.473(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6753(13)
_cell_length_b                   20.9141(13)
_cell_length_c                   18.3265(12)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    123
_cell_measurement_theta_max      68
_cell_measurement_theta_min      3
_cell_volume                     7673.0(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            105992
_diffrn_reflns_theta_full        68.264
_diffrn_reflns_theta_max         68.264
_diffrn_reflns_theta_min         3.266
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.865
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3980
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.30
_refine_diff_density_min         -2.02
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9557
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         13925
_refine_ls_number_restraints     1056
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.0030701
_refine_ls_shift/su_mean         0.0000842
_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: 
 5.44 8.13 3.86 1.05 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1143
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1143
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                12732
_reflns_number_total             13988
_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   0.0458
_oxford_refine_ls_scale          0.041120(4)
_oxford_reflns_number_all        13926
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'ce140_123ka in P2(1)/c'
_cod_data_source_file            c6dt01325b2.cif
_cod_data_source_block           CE140_123K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039251--7039253.cif.
;
_cod_original_cell_volume        7673.0(5)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C68 H67 F12 Ir2 N8 O13.50 P2 S4'
_cod_database_code               7039252