Syntheses and Photophysical Properties of Luminescent Mono-cyclometalated Gold(III) cis-Dialkynyl Complexes
Jai Anand Garg; Olivier Blacque; Koushik Venkatesan; Inorganic Chemistry 50 (2011) 5430–5441; doi:10.1021/ic102216v

data_4325381
_publ_section_title
;
 Syntheses and Photophysical Properties of Luminescent Mono-cyclometalated
 Gold(III) cis-Dialkynyl Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5430
_journal_page_last               5441
_journal_paper_doi               10.1021/ic102216v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C33 H30 Au n O6'
_chemical_formula_sum            'C33 H30 Au O6 n'
_chemical_formula_weight         733.55
_chemical_name_systematic
;
Bis(4-fluorophenylethynyl)[2-(2'-pyridyl)phenyl]gold(III) dichloromethane
 solvate
;
_space_group_IT_number           2
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CrysAlisPro, Oxford Diffraction Ltd.,
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(compiled Jan  5 2010,16:28:46)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
  Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
 refinment and analysis of single crystal X-ray diffraction data,
 Version 1.80.00.
 Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 SHELXL97. Program for crystal structure refinement.
 Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
 PLATON for Windows, Version 1.12.
 Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. 
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.  
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_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.224
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.199
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       prism
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         10343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0202P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0364
_reflns_number_gt                9337
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102216v_si_002_7.cif
_cod_data_source_block           1c
_cod_original_cell_volume        1420.82(3)
_cod_original_formula_sum        'C33 H30 Au n O6'
_cod_database_code               4325381