Proton-coupled electron transfer from a luminescent excited state.
Freys, Jonathan C; Bernardinelli, Gérald; Wenger, Oliver S; Chemical communications (Cambridge, England)  (2008) 4267–4269; doi:10.1039/b806175k

data_7103343
_publ_section_title
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 Proton-coupled electron transfer from a luminescent excited state.
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_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4267
_journal_page_last               4269
_journal_paper_doi               10.1039/b806175k
_journal_year                    2008
_chemical_formula_moiety         'C30 H26 Ir N6, C7 H3 N2 O6, C4 H10 O'
_chemical_formula_sum            'C41 H39 Ir N8 O7'
_chemical_formula_weight         948.1
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                74.619(8)
_cell_angle_beta                 79.968(8)
_cell_angle_gamma                82.562(8)
_cell_formula_units_Z            2
_cell_length_a                   8.4670(5)
_cell_length_b                   15.5019(12)
_cell_length_c                   16.0030(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.1
_cell_volume                     1986.6(3)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .03
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25884
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.42
_exptl_absorpt_correction_T_max  .7727
_exptl_absorpt_correction_T_min  .5668
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             948
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .108
_exptl_crystal_size_min          .092
_refine_diff_density_max         .767
_refine_diff_density_min         -1.015
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.19(1)
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7367
_refine_ls_R_factor_gt           .024
_refine_ls_shift/su_max          .0025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0001(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .025
_reflns_number_gt                7311
_reflns_number_total             8873
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b806175k.txt
_cod_data_source_block           FROJ
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               7103343