Structure-property relationships based on Hammett constants in cyclometalated iridium(iii) complexes: their application to the design of a fluorine-free FIrPic-like emitter.
Frey, Julien; Curchod, Basile F. E.; Scopelliti, Rosario; Tavernelli, Ivano; Rothlisberger, Ursula; Nazeeruddin, Mohammad K.; Baranoff, Etienne; Dalton transactions (Cambridge, England : 2003) 43 (2014) 5667–5679; doi:10.1039/c3dt52739e

data_7029417
_publ_section_title
;
 Structure-property relationships based on Hammett constants in
 cyclometalated iridium(iii) complexes: their application to the design of
 a fluorine-free FIrPic-like emitter.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5667
_journal_page_last               5679
_journal_paper_doi               10.1039/c3dt52739e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C31 H31 Ir N2 O6, C H2 Cl2'
_chemical_formula_sum            'C32 H33 Cl2 Ir N2 O6'
_chemical_formula_weight         804.70
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-07-13 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.362(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.041(3)
_cell_length_b                   10.8791(15)
_cell_length_c                   26.008(5)
_cell_measurement_reflns_used    227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     6315.6(17)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            71890
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         7224
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0212P)^2^+22.6613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                6224
_reflns_number_total             7224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52739e.txt
_cod_data_source_block           eb200
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7029417