8-Quinolinolates as Ligands for Luminescent Cyclometalated Iridium Complexes
Kappaun, Stefan; Sax, Stefan; Eder, Sabrina; Möller, Kai C.; Waich, Kerstin; Niedermair, Fabian; Saf, Robert; Mereiter, Kurt; Jacob, Josemon; Müllen, Klaus; List, Emil J. W.; Slugovc, Christian; Chemistry of Materials 19 (2007) 1209–; doi:10.1021/cm062666j

data_4001321
_publ_section_title
;
 8-Quinolinolates as Ligands for Luminescent Cyclometalated Iridium
 Complexes
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1209
_journal_paper_doi               10.1021/cm062666j
_journal_volume                  19
_journal_year                    2007
_chemical_formula_moiety         'C31 H21 Ir N4 O3'
_chemical_formula_sum            'C31 H21 Ir N4 O3'
_chemical_formula_weight         689.72
_chemical_name_common            '1158 cs SKA161 Ir(PhPy)2(OxNO2) xx1'
_chemical_name_systematic
; 
(OC-6-42)-bis(\k^2^(C^2^,N)-2-phenylpyridine)
(\k^2^(N,O)-5-nitro-8-quinolinolate)iridium(III) 
;
_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                 93.062(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0795(5)
_cell_length_b                   23.4650(14)
_cell_length_c                   13.1145(8)
_cell_measurement_reflns_used    6509
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.50
_cell_measurement_theta_min      2.33
_cell_volume                     2482.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36268
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.421
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS, V2.10'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.711
_refine_diff_density_min         -2.113
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0272P)^2^+17.3668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                6052
_reflns_number_total             7232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm062666jsi20061109_044506.cif
_cod_data_source_block           3-1158
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4001321