Luminescent Cyclometalated Alkynylgold(III) Complexes with 6-Phenyl-2,2'-Bipyridine Derivatives: Synthesis, Characterization, Electrochemistry, Photophysics, and Computational Studies
Vonika Ka-Man Au; Wai Han Lam; Wing-Tak Wong; Vivian Wing-Wah Yam; Inorganic Chemistry 51 (2012) 7537–7545; doi:10.1021/ic300140w

data_4329686
_publ_contact_author_address
;
Department of Chemistry
The University of Hong Kong
Pokfulam Road, Pokfulam,
Hong Kong SAR, 
P. R. CHINA
;
_publ_contact_author_email       wwyam@hku.hk
_publ_contact_author_fax         '(852)2915 5176'
_publ_contact_author_name        'Professor V.W.W. YAM'
_publ_contact_author_phone       '(852)2859 2153'
_publ_section_title
;
 Luminescent Cyclometalated Alkynylgold(III) Complexes with
 6-Phenyl-2,2'-Bipyridine Derivatives: Synthesis, Characterization,
 Electrochemistry, Photophysics, and Computational Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7537
_journal_page_last               7545
_journal_paper_doi               10.1021/ic300140w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C27 H22 Au N2, F6 P'
_chemical_formula_sum            'C27 H22 Au F6 N2 P'
_chemical_formula_weight         716.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-Oct-12
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.290(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8064(11)
_cell_length_b                   14.564(2)
_cell_length_c                   22.853(3)
_cell_measurement_reflns_used    14257
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.67
_cell_volume                     2564.1(6)
_computing_cell_refinement       'SAINT (Bruker AXS Inc, 2006)'
_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_data_reduction
'SAINT & CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)'
_computing_molecular_graphics
'ORTEP-II (Johnson, 1976) & MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13944
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_T_max  0.7199
_exptl_absorpt_correction_T_min  0.2812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       prism
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+3.3504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                3383
_reflns_number_total             4515
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic300140w_si_002.cif
_cod_data_source_block           wt2180w-shelxl
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4329686