Tuning the photophysical properties of cationic iridium(III) complexes containing cyclometallated 1-(2,4-difluorophenyl)-1H-pyrazole through functionalized 2,2'-bipyridine ligands: blue but not blue enough.
Baranoff, Etienne; Bolink, Henk J.; Constable, Edwin C.; Delgado, Manuel; Häussinger, Daniel; Housecroft, Catherine E.; Nazeeruddin, Mohammad K.; Neuburger, Markus; Ortí, Enrique; Schneider, Gabriel E.; Tordera, Daniel; Walliser, Roché M; Zampese, Jennifer A.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1073–1087; doi:10.1039/c2dt32160b

data_7022258
_publ_section_title
;
 Tuning the photophysical properties of cationic iridium(III) complexes
 containing cyclometallated 1-(2,4-difluorophenyl)-1H-pyrazole through
 functionalized 2,2'-bipyridine ligands: blue but not blue enough.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1073
_journal_page_last               1087
_journal_paper_doi               10.1039/c2dt32160b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C32 H28 F4 Ir N8, F6 P, C H2 Cl2'
_chemical_formula_sum            'C33 H30 Cl2 F10 Ir N8 P'
_chemical_formula_weight         1022.74
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.341(7)
_cell_angle_beta                 102.295(8)
_cell_angle_gamma                105.066(7)
_cell_formula_units_Z            2
_cell_length_a                   9.5146(9)
_cell_length_b                   14.3727(12)
_cell_length_c                   14.4945(14)
_cell_measurement_reflns_used    14443
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.94
_cell_measurement_theta_min      4.62
_cell_volume                     1792.4(3)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\w 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  0.1096
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39217
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    4.010
_exptl_absorpt_correction_T_max  0.5846
_exptl_absorpt_correction_T_min  0.3343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.410
_refine_diff_density_min         -2.485
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         6484
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+6.2899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                6436
_reflns_number_total             6484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32160b.txt
_cod_data_source_block           gs53a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022258