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_7028708
_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         'C43 H32 Ir N6, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C45 H36 Cl4 F6 Ir N6 P'
_chemical_formula_weight         1139.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.369(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2803(4)
_cell_length_b                   12.4470(4)
_cell_length_c                   33.7717(12)
_cell_measurement_reflns_used    7954
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      3.21
_cell_volume                     4313.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            31698
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.4794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2248
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.346
_refine_diff_density_min         -3.469
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8021
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+35.5567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                6667
_reflns_number_total             8021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53477d.txt
_cod_data_source_block           gs66
_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     -P2yn
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7028708