Blue-Light Emission of Cu(I) Complexes and Singlet Harvesting
Rafał Czerwieniec; Jiangbo Yu; Hartmut Yersin; Inorganic Chemistry 50 (2011) 8293–8301; doi:10.1021/ic200811a

data_4326042
_publ_contact_author_address
;
  Institut f\"ur Physikalische Chemie
  Universit\"at Regensburg
  D-93040 Regensburg
  Germany 
;
_publ_contact_author_email       Hartmut.Yersin@chemie.uni-regensburg.de
_publ_contact_author_fax         '(+) 49 941 943 4488'
_publ_contact_author_name
;   
 Prof. Dr. Hartmut Yersin
;
_publ_contact_author_phone       '(+) 49 941 943 4464'
_publ_section_title
;
 Blue-Light Emission of Cu(I) Complexes and Singlet Harvesting
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8293
_journal_page_last               8301
_journal_paper_doi               10.1021/ic200811a
_journal_volume                  50
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C54 H44 B Cu N4 O P2, C H Cl3'
_chemical_formula_sum            'C55 H45 B Cl3 Cu N4 O P2'
_chemical_formula_weight         1020.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.648(4)
_cell_angle_beta                 97.265(3)
_cell_angle_gamma                101.654(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0809(6)
_cell_length_b                   13.6212(6)
_cell_length_c                   15.8676(7)
_cell_measurement_reflns_used    8124
_cell_measurement_temperature    123
_cell_measurement_theta_max      73.0303
_cell_measurement_theta_min      3.4552
_cell_volume                     2430.4(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17380
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        73.19
_diffrn_reflns_theta_max         73.19
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.1616
_exptl_crystal_size_mid          0.1267
_exptl_crystal_size_min          0.1129
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+0.6246P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                7729
_reflns_number_total             9428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic200811a_si_001_1.cif
_cod_data_source_block           (3)
_cod_database_code               4326042