Rational Design of Strongly Blue-Emitting Cuprous Complexes with Thermally Activated Delayed Fluorescence and Application in Solution-Processed OLEDs
Chen, Xu-Lin; Yu, Rongmin; Zhang, Qi-Kai; Zhou, Liu-Jiang; Wu, Xiao-Yuan; Zhang, Qing; Lu, Can-Zhong; Chemistry of Materials 25 (2013) 3910–; doi:10.1021/cm4024309

data_4001834
_publ_section_title
;
 Rational Design of Strongly Blue-Emitting Cuprous Complexes with
 Thermally Activated Delayed Fluorescence and Application in
 Solution-Processed OLEDs
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3910
_journal_paper_doi               10.1021/cm4024309
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         'C45.50 H38 B Cl Cu F4 N3 O P2'
_chemical_formula_sum            'C45.5 H38 B Cl Cu F4 N3 O P2'
_chemical_formula_weight         890.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.677(4)
_cell_angle_beta                 94.954(6)
_cell_angle_gamma                107.203(5)
_cell_formula_units_Z            2
_cell_length_a                   9.8109(14)
_cell_length_b                   13.494(2)
_cell_length_c                   18.885(2)
_cell_measurement_reflns_used    4605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4817
_cell_measurement_theta_min      3.0251
_cell_volume                     2320.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24280
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+1.0981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2315
_reflns_number_gt                7565
_reflns_number_total             10534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm4024309_si_003.cif
_cod_data_source_block           cxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2320.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C45.50 H38 B Cl Cu F4 N3 O P2'
_cod_database_code               4001834