Highly Efficient Thermally Activated Delayed Fluorescence in Dinuclear Ag(I) Complexes with a Bis-Bidentate Tetraphosphane Bridging Ligand.
Chen, Jin; Teng, Teng; Kang, Liju; Chen, Xu-Lin; Wu, Xiao-Yuan; Yu, Rongmin; Lu, Can-Zhong; Inorganic chemistry 55 (2016) 9528–9536; doi:10.1021/acs.inorgchem.6b00068

data_4347355
_publ_section_title
;
 Highly Efficient Thermally Activated Delayed Fluorescence in Dinuclear
 Ag(I) Complexes with a Bis-Bidentate Tetraphosphane Bridging Ligand.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9528
_journal_page_last               9536
_journal_paper_doi               10.1021/acs.inorgchem.6b00068
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C90 H72 Ag2 Br2 P6'
_chemical_formula_weight         1714.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.985(3)
_cell_angle_beta                 109.494(4)
_cell_angle_gamma                101.165(3)
_cell_formula_units_Z            1
_cell_length_a                   11.5439(5)
_cell_length_b                   12.3705(3)
_cell_length_c                   15.2295(6)
_cell_measurement_reflns_used    8973
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3560
_cell_measurement_theta_min      3.1650
_cell_volume                     1933.29(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13185
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.319
_diffrn_reflns_theta_min         3.203
_exptl_absorpt_coefficient_mu    6.798
_exptl_absorpt_correction_T_max  0.773
_exptl_absorpt_correction_T_min  0.464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.9258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7371
_reflns_number_total             7840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00068_si_003.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        1933.29(13)
_cod_database_code               4347355
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.281
_shelx_estimated_absorpt_t_max   0.773
_shelx_res_checksum              22271
_shelx_hkl_checksum              47939