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_7034937
_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         'C29 H9 Au F15 N'
_chemical_formula_sum            'C29 H9 Au F15 N'
_chemical_formula_weight         853.34
_chemical_name_systematic
' tris(pentafluorophenyl)[2-phenylpyridine-\kN]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
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2015-04-16 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.579(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.503(4)
_cell_length_c                   18.4895(11)
_cell_measurement_reflns_used    18798
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.8847
_cell_measurement_theta_min      2.8102
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
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_diffrn_measurement_details
;
  1 omega  -21.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -99.0000 -120.0000 43

  2 omega  -73.00   10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -19.0000 -150.0000 83

  3 omega  -86.00  -20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -77.0000    0.0000 66

  4 omega   53.00  106.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912 -178.0000  150.0000 53

  5 omega  -53.00   23.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -57.0000  -90.0000 76

  6 omega    8.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   38.0000   90.0000 40

  7 omega   15.00   92.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   38.0000 -180.0000 77

  8 omega   -6.00   42.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   57.0000   90.0000 48

  9 omega   -2.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   77.0000 -120.0000 49

 10 omega   32.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912 -178.0000  -90.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
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_diffrn_orient_matrix_UB_11      0.0109135000
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_diffrn_orient_matrix_UB_21      0.0694171000
_diffrn_orient_matrix_UB_22      -0.0056007000
_diffrn_orient_matrix_UB_23      -0.0200222000
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_diffrn_orient_matrix_UB_33      -0.0330614000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
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_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            48393
_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         30.507
_diffrn_reflns_theta_min         2.817
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.601
_exptl_absorpt_correction_T_max  0.459
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_exptl_absorpt_correction_type   analytical
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
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(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.47
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_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.851
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.9240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                7249
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00405e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7034935--7034939.cif.'
_cod_database_code               7034937
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11)
;
_shelx_res_checksum              869
_olex2_submission_special_instructions 'No special instructions were received'