Stable and color tunable emission properties based on non-cyclometalated gold(iii) complexes.
Bachmann, Michael; Blacque, Olivier; Venkatesan, Koushik; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10003–10013; doi:10.1039/c5dt00405e

data_7034939
_publ_section_title
;
 Stable and color tunable emission properties based on non-cyclometalated
 gold(iii) complexes.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10003
_journal_page_last               10013
_journal_paper_doi               10.1039/c5dt00405e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C27 H7 Au F15 N S'
_chemical_formula_sum            'C27 H7 Au F15 N S'
_chemical_formula_weight         859.36
_chemical_name_systematic
;
tris(pentafluorophenyl)[2-thiophen-2-ylpyridine-\k<i>N</i>]gold(III)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2014-09-17
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;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.163(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9119(2)
_cell_length_b                   18.0726(4)
_cell_length_c                   18.4278(4)
_cell_measurement_reflns_used    19344
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.7597
_cell_measurement_theta_min      2.8233
_cell_volume                     2614.40(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(1)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -81.00  -39.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537  -57.0000  -90.0000 52

  2 omega  -44.00   46.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537   57.0000   90.0000 113

  3 omega   -7.00   88.20   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   57.0000 -120.0000 119

  4 omega  -54.00   17.20   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350  -38.0000 -150.0000 89

  5 omega   -1.00   93.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   57.0000  120.0000 118

  6 omega   12.00   38.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   57.0000   30.0000 33

  7 omega  -52.00   -5.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350  -57.0000  -60.0000 58

  8 omega  -49.00   52.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.6537   57.0000    0.0000 127

  9 omega   -6.00   45.20   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4350   38.0000   30.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0835317000
_diffrn_orient_matrix_UB_12      -0.0098623000
_diffrn_orient_matrix_UB_13      0.0155053000
_diffrn_orient_matrix_UB_21      0.0060664000
_diffrn_orient_matrix_UB_22      0.0332660000
_diffrn_orient_matrix_UB_23      0.0206124000
_diffrn_orient_matrix_UB_31      -0.0339184000
_diffrn_orient_matrix_UB_32      -0.0183370000
_diffrn_orient_matrix_UB_33      0.0289782000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.829
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.835
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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    2.183
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.404
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0218
_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^)+(0.0270P)^2^+2.0306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4999
_reflns_number_total             5337
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00405e2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7034935--7034939.cif.'
_cod_database_code               7034939
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C6-S1A \\sim C6-S1B
 with sigma of 0.005
 C6-C7A \\sim C6-C7B
 with sigma of 0.006
3. Uiso/Uaniso restraints and constraints
Uanis(C7A) = Uanis(C7B) = Uanis(S1A) = Uanis(S1B)
4. Others
 Sof(C7B)=Sof(H7B)=Sof(H8B)=Sof(H9B)=Sof(S1B)=1-FVAR(1)
 Sof(C7A)=Sof(H7A)=Sof(H8A)=Sof(H9A)=Sof(S1A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7A(H7A), C7B(H7B), C8(H8A), C8(H8B), C9(H9A),
  C9(H9B)
;
_shelx_res_checksum              45617
_olex2_submission_special_instructions 'No special instructions were received'