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_7240476
_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_sum            'C42 H53 Au N P S'
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;
2019-05-21 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
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;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (H\"ubschle et al., 2011)
;
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_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
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_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
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_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.460
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_refine_diff_density_min         -1.174
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_refine_ls_extinction_coef       0.00333(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         14030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0118P)^2^+1.9569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0463
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12735
_reflns_number_total             14030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cp01539c2.cif
_cod_data_source_block           JJM_1_200_0m
_cod_depositor_comments
'Adding full bibliography for 7240475--7240477.cif.'
_cod_database_code               7240476
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.226
_shelx_estimated_absorpt_t_max   0.316
_shelx_res_checksum              45769
_shelx_hkl_checksum              96118