Exceptionally long-lived light-emitting electrochemical cells: multiple intra-cation π-stacking interactions in [Ir(C^N)2(N^N)][PF6] emitters
Bünzli, Andreas M.; Constable, Edwin C.; Housecroft, Catherine E.; Prescimone, Alessandro; Zampese, Jennifer A.; Longo, Giulia; Gil-Escrig, Lidón; Pertegás, Antonio; Ortí, Enrique; Bolink, Henk J.; Chem. Sci. 6 (2015) 2843–; doi:10.1039/C4SC03942D

data_1518789
_publ_section_title
;
 Exceptionally long-lived light-emitting electrochemical cells: multiple
 intra-cation \p-stacking interactions in [Ir(C^N)2(N^N)][PF6] emitters
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              2843
_journal_paper_doi               10.1039/C4SC03942D
_journal_volume                  6
_journal_year                    2015
_chemical_compound_source        A.Buenzli
_chemical_formula_moiety         'C76 H60 F6 Ir1 N4 P1'
_chemical_formula_sum            'C76 H60 F6 Ir N4 P'
_chemical_formula_weight         1366.52
_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   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-07-07
_audit_creation_method           CRYSTALS_ver_14.52
_audit_update_record
;
2014-08-13 deposited with the CCDC.
2015-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                80.953(3)
_cell_angle_beta                 86.577(3)
_cell_angle_gamma                78.797(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8073(6)
_cell_length_b                   13.5065(8)
_cell_length_c                   20.8777(12)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    123
_cell_measurement_theta_max      68
_cell_measurement_theta_min      3
_cell_volume                     2950.9(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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     1.54178
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50598
_diffrn_reflns_theta_full        68.370
_diffrn_reflns_theta_max         68.371
_diffrn_reflns_theta_min         3.373
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.207
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.0033877
_refine_ls_shift/su_mean         0.0000371
_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: 
 3.07 4.35 2.05 0.544 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0492
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0492
_reflns_limit_h_max              13
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                9718
_reflns_number_total             10694
_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   0.0243
_oxford_refine_ls_scale          0.086506(8)
_oxford_reflns_number_all        10648
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'ab151_123k_0m in P-1'
_cod_data_source_file            c4sc03942d2.cif
_cod_data_source_block           AB151_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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 1518786--1518789.cif.
;
_cod_original_cell_volume        2950.90(17)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C76 H60 F6 Ir1 N4 P1'
_cod_database_code               1518789