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_7028709
_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(C44 H33 Ir N5 O), C4 H10 O, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C184 H148 F24 Ir4 N22 O5 P4'
_chemical_formula_weight         4096.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.848(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   55.632(4)
_cell_length_b                   10.5213(11)
_cell_length_c                   34.013(2)
_cell_measurement_reflns_used    9246
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      64.51
_cell_measurement_theta_min      4.32
_cell_volume                     16338(2)
_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  0.0969
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            163250
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    3.381
_exptl_absorpt_correction_T_max  0.7978
_exptl_absorpt_correction_T_min  0.3841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8120
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1220
_refine_ls_number_reflns         20080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0013P)^2^+30.8931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                18711
_reflns_number_total             20080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53477d.txt
_cod_data_source_block           gs89
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028709