Triplet energy back transfer in conjugated polymers with pendant phosphorescent iridium complexes.
Evans, Nicholas R; Sudha Devi, Lekshmi; Mak, Chris S K; Watkins, Scott E; Pascu, Sofia I; Köhler, Anna; Friend, Richard H; Williams, Charlotte K; Holmes, Andrew B; Journal of the American Chemical Society 128 (2006) 6647–6656; doi:10.1021/ja0584267

data_4101250
_publ_section_title
;
 Triplet energy back transfer in conjugated polymers with pendant
 phosphorescent iridium complexes.
;
_journal_issue                   20
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6647
_journal_page_last               6656
_journal_paper_doi               10.1021/ja0584267
_journal_volume                  128
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C52 H45 Br2 Ir N2 O2 S2, C2 H3 N '
_chemical_formula_sum            'C52 H45 Br2 Ir N2 O2 S2'
_chemical_formula_weight         1146.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.929(4)
_cell_length_b                   11.5729(9)
_cell_length_c                   17.8941(14)
_cell_measurement_reflns_used    15096
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.20
_cell_volume                     9718.4(14)
_computing_cell_refinement
;
Bruker SAINT version 6.36a (Bruker, 2002)
;
_computing_data_collection
;
  Bruker SAINT version 6.36a (Bruker, 2002)
;
_computing_data_reduction
;
  Bruker SAINT version 6.36a (Bruker, 2002)
;
_computing_molecular_graphics
;
  CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
  CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
  CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
  SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker AXS SMART 1K CCD diffractometer
;
_diffrn_measurement_method       'omega rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS Station 9.8'
_diffrn_radiation_type           'synchrotron '
_diffrn_radiation_wavelength     0.6904
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17842
_diffrn_reflns_theta_full        24.031
_diffrn_reflns_theta_max         24.031
_diffrn_reflns_theta_min         1.683
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.519
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Correction applied by SADABS (Siemens, 1996) - note that the transmission
factors are not real since they include corrections for beam decay and possibly
crystal decay (the two cannot be distinguished).
The numbers listed in the CIF are those calculated by CRYSTALS.
;
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         8.27
_refine_diff_density_min         -3.68
_refine_ls_abs_structure_details 'Flack, 1107 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.049(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0006
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.015324
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
  Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
  [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
  where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
  Method = Robust Weighting (Prince, 1982)
  W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
  A~i~ are:
  0.362 0.300 0.175
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0890
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0455
_reflns_limit_h_max              55
_reflns_limit_h_min              -55
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                4363
_reflns_number_total             4363
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja0584267.1.cif
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_H-M      'I b a 2 '
_cod_original_formula_sum        ' C52 H45 Br2 Ir1 N2 O2 S2 '
_cod_database_code               4101250