WPLEDs prepared from main-chain fluorene?iridium(iii) polymers
Kappaun, Stefan; Eder, Sabrina; Sax, Stefan; Saf, Robert; Mereiter, Kurt; List, Emil J. W.; Slugovc, Christian; Journal of Materials Chemistry 16 (2006) 4389–; doi:10.1039/b611738d

data_7203621
_publ_section_title
;
 WPLEDs prepared from main-chain fluorene?iridium(iii) polymers
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4389
_journal_paper_doi               10.1039/b611738d
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C43 H30 Ir N3 O'
_chemical_formula_sum            'C43 H30 Ir N3 O'
_chemical_formula_weight         796.90
_chemical_name_common
;
bis(kappa$2!(C$2!,N)-2-phenylpyridine)(kappa$2!(N,O)-5,7-
diphenyl-8-quinolinolate)iridium(iii)
;
_chemical_name_systematic
;
bis(\k^2^(C^2^,N)-2-phenylpyridine)(\k^2^(N,O)-5,7-diphenyl-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                 105.117(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.8813(10)
_cell_length_b                   9.6871(6)
_cell_length_c                   20.1273(11)
_cell_measurement_reflns_used    9686
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.81
_cell_measurement_theta_min      2.35
_cell_volume                     3177.5(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57002
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.243
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS, V2.10'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9260
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+2.2269P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0514
_reflns_number_gt                7988
_reflns_number_total             9260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611738d.txt
_cod_data_source_block           1166
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7203621