Highly efficient blue-green delayed fluorescence from copper(I) thiolate complexes: luminescence color alteration by orientation change of the aryl ring
Masahisa Osawa; Chem.Commun. 50 (2014) 1801–; doi:10.1039/c3cc47871h

data_7111904
_publ_section_title
;
 Highly efficient blue-green delayed fluorescence from copper(I) thiolate
 complexes: luminescence color alteration by orientation change of the
 aryl ring
;
_journal_name_full               Chem.Commun.
_journal_page_first              1801
_journal_paper_doi               10.1039/c3cc47871h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C48 H53 Cu P2 S'
_chemical_formula_sum            'C48 H53 Cu P2 S'
_chemical_formula_weight         787.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 91.5815(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8491(1)
_cell_length_b                   21.0479(2)
_cell_length_c                   14.1578(1)
_cell_measurement_reflns_used    110446
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      1.73
_cell_volume                     4125.35(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            108726
_diffrn_reflns_theta_full        30.18
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.94075
_exptl_absorpt_correction_T_min  0.89043
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
 Analytical Absorption Correction Program
 N. W. Alcock, Cryst. Computing, p271 (1970).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         12169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0361P)^2^+1.8395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                10618
_reflns_number_total             12169
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc47871h.txt
_cod_data_source_block           iPrCuS
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7111904