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_4101251
_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         ' C31 H23 Ir N2 O2 S2, C4 H10 O '
_chemical_formula_sum            'C35 H33 Ir N2 O3 S2'
_chemical_formula_weight         786.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   12.6135(2)
_cell_length_b                   14.2569(2)
_cell_length_c                   18.0180(3)
_cell_measurement_reflns_used    27142
_cell_measurement_temperature    180
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     3240.17(9)
_computing_cell_refinement
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
  COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
  Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
  CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
  CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
  CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
  SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27296
_diffrn_reflns_theta_full        26.550
_diffrn_reflns_theta_max         27.092
_diffrn_reflns_theta_min         5.113
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.287
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
  Sortav (Blessing 1995)
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             1560.000
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.48
_refine_ls_abs_structure_details 'Flack, 3011 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.015(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8464
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.001083
_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:
  2.51 0.116 2.17
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0321
_refine_ls_wR_factor_gt          0.0285
_refine_ls_wR_factor_ref         0.0285
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -18
_reflns_number_gt                5758
_reflns_number_total             6707
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ja0584267.2.cif
_cod_data_source_block           13
_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      'P c a 21 '
_cod_original_formula_sum        ' C35 H33 Ir1 N2 O3 S2 '
_cod_database_code               4101251