Red emitting [Ir(C^N)2(N^N)](+) complexes employing bidentate 2,2':6',2''-terpyridine ligands for light-emitting electrochemical cells.
Constable, Edwin C.; Housecroft, Catherine E.; Schneider, Gabriel E.; Zampese, Jennifer A.; Bolink, Henk J.; Pertegás, Antonio; Roldan-Carmona, Cristina; Dalton transactions (Cambridge, England : 2003) 43 (2014) 4653–4667; doi:10.1039/c3dt53477d

data_7028705
_publ_section_title
;
 Red emitting [Ir(C^N)2(N^N)](+) complexes employing bidentate
 2,2':6',2''-terpyridine ligands for light-emitting electrochemical cells.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4653
_journal_page_last               4667
_journal_paper_doi               10.1039/c3dt53477d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
'4(C37 H27 Ir N5), 2.5(C4 H10 O), 4(F6 P), 1.5(C2 H3 N), 3(H2 O)'
_chemical_formula_sum            'C161 H143.5 F24 Ir4 N21.5 O5.5 P4'
_chemical_formula_weight         3816.16
_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                85.763(12)
_cell_angle_beta                 85.821(11)
_cell_angle_gamma                67.441(11)
_cell_formula_units_Z            1
_cell_length_a                   13.770(2)
_cell_length_b                   17.615(3)
_cell_length_c                   18.315(2)
_cell_measurement_reflns_used    7542
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.72
_cell_measurement_theta_min      4.28
_cell_volume                     4086.5(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1519
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            93421
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    3.372
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_correction_T_min  0.3456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1882
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.425
_refine_diff_density_min         -3.674
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1048
_refine_ls_number_reflns         16046
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+9.2173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                13628
_reflns_number_total             16046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53477d.txt
_cod_data_source_block           gs63
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4086.4(10)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C161 H143.50 F24 Ir4 N21.50 O5.50 P4'
_cod_database_code               7028705