Synthesis and photophysics of gold(i) alkynyls bearing a benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing influence of ancillary ligand, bridging moiety, and number of metal centers on photophysical properties.
Mihaly, Joseph J.; Phillips, Alexis T.; Stewart, David J.; Marsh, Zachary M.; McCleese, Christopher L.; Haley, Joy E.; Zeller, Matthias; Grusenmeyer, Tod A.; Gray, Thomas G.; Physical chemistry chemical physics : PCCP 22 (2020) 11915–11927; doi:10.1039/d0cp01539c

data_7240477
_publ_section_title
;
 Synthesis and photophysics of gold(i) alkynyls bearing a
 benzothiazole-2,7-fluorenyl moiety: a comparative study analyzing
 influence of ancillary ligand, bridging moiety, and number of metal
 centers on photophysical properties.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11915
_journal_page_last               11927
_journal_paper_doi               10.1039/d0cp01539c
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C51 H56 Au N3 S, 1.11(C6 H6), 0.39(C5 H12)'
_chemical_formula_sum            'C59.61 H67.34 Au N3 S'
_chemical_formula_weight         1054.85
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_space_group_name_Hall           '-P 1'
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc22cdtp
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_audit_update_record
;
2019-05-21 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.995
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_diffrn_source                   'fine focus sealed tube X-ray source'
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_exptl_absorpt_coefficient_mu    2.875
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       plate
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_exptl_crystal_size_mid          0.460
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_refine_diff_density_min         -1.996
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+3.4551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                30231
_reflns_number_total             39788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp01539c2.cif
_cod_data_source_block           jjm_1_282_0m
_cod_depositor_comments
'Adding full bibliography for 7240475--7240477.cif.'
_cod_database_code               7240477
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.339
_shelx_estimated_absorpt_t_max   0.570
_shelx_res_checksum              7724
_shelx_hkl_checksum              74479