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_7034938
_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         '2(C33 H11 Au F15 N), C4 H10 O'
_chemical_formula_sum            'C70 H32 Au2 F30 N2 O'
_chemical_formula_weight         1880.91
_chemical_name_systematic        tris(pentafluorophenyl)[1-phenylisoquinoline-\k
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                104.977(2)
_cell_angle_beta                 106.125(2)
_cell_angle_gamma                98.915(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2092(3)
_cell_length_b                   12.1878(3)
_cell_length_c                   12.5527(3)
_cell_measurement_reflns_used    15848
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.6266
_cell_measurement_theta_min      2.8519
_cell_volume                     1543.23(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
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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)'
_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  -96.00   13.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -77.0000   90.0000 137

  2 omega  -93.00  -66.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100 -178.0000 -120.0000 33

  3 omega  -46.00   52.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   38.0000    0.0000 123

  4 omega  -88.00    5.60   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -38.0000 -180.0000 117

  5 omega  -23.00    5.00   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -99.0000    0.0000 35

  6 omega   11.00   37.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -38.0000   90.0000 33

  7 omega   80.00  106.40   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912 -178.0000  -30.0000 33

  8 omega -108.00  -32.00   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  178.0000  -60.0000 95

  9 omega  -66.00   62.00   0.8000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   19.0000 -150.0000 160
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0092795000
_diffrn_orient_matrix_UB_12      -0.0433853000
_diffrn_orient_matrix_UB_13      0.0272094000
_diffrn_orient_matrix_UB_21      0.0630473000
_diffrn_orient_matrix_UB_22      -0.0064451000
_diffrn_orient_matrix_UB_23      0.0055668000
_diffrn_orient_matrix_UB_31      0.0235202000
_diffrn_orient_matrix_UB_32      0.0439991000
_diffrn_orient_matrix_UB_33      0.0554683000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27853
_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         30.506
_diffrn_reflns_theta_min         2.858
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.286
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
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
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    2.024
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         9409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0242
_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^)+(0.0271P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8782
_reflns_number_total             9409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00405e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7034935--7034939.cif.'
_cod_database_code               7034938
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5) C34(0.5) H34A(0.5) H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5)
 H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C36(H36A,H36B)
3.b Me refined with riding coordinates:
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C)
3.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_shelx_res_checksum              19942
_olex2_submission_special_instructions 'No special instructions were received'