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_7034936
_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         '4(C29 H9 Au F15 N), 0.5(C6 H14)'
_chemical_formula_sum            'C119 H43 Au4 F60 N4'
_chemical_formula_weight         3456.44
_chemical_name_systematic
' tris(pentafluorophenyl)[4-phenylpyridine-\kN]gold(III) hexane solvate 8:1'
_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
_audit_creation_method
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Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
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_audit_update_record
;
2015-04-16 deposited with the CCDC.
2015-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                83.044(4)
_cell_angle_beta                 68.830(6)
_cell_angle_gamma                80.730(4)
_cell_formula_units_Z            1
_cell_length_a                   13.4052(8)
_cell_length_b                   13.8638(6)
_cell_length_c                   16.8973(12)
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      29.3858
_cell_measurement_theta_min      2.7749
_cell_volume                     2883.4(3)
_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)
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_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -82.00   15.60   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5599  -57.0000    0.0000 122

  2 omega  -37.00   59.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5599   57.0000  150.0000 120

  3 omega   33.00   75.40   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5599 -178.0000   30.0000 53

  4 omega  -96.00  -67.20   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.5599 -178.0000 -180.0000 36

  5 omega  -17.00   75.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1849   57.0000  -60.0000 115

  6 omega  -14.00   27.60   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1849   38.0000 -180.0000 52

  7 omega   35.00   75.00   0.8000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       12.1849  178.0000  120.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0223143000
_diffrn_orient_matrix_UB_12      0.0003560000
_diffrn_orient_matrix_UB_13      -0.0322515000
_diffrn_orient_matrix_UB_21      -0.0220983000
_diffrn_orient_matrix_UB_22      -0.0437964000
_diffrn_orient_matrix_UB_23      0.0193237000
_diffrn_orient_matrix_UB_31      -0.0478116000
_diffrn_orient_matrix_UB_32      0.0279580000
_diffrn_orient_matrix_UB_33      0.0249465000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.0990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.781
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.222
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.345
_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    1.991
_exptl_crystal_description       plate
_exptl_crystal_F_000             1641
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.265
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         10536
_refine_ls_number_restraints     400
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0552
_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^)+(0.0539P)^2^+9.5123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7946
_reflns_number_total             10536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00405e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7034935--7034939.cif.'
_cod_database_code               7034936
_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. Restrained distances
 C59-C60 = C60-C61 = C61-C61_$1
 1.55 with sigma of 0.005
 C59-C61 = C60-C61_$1
 2.5 with sigma of 0.01
 C32-C35A \\sim C32-C35B
 with sigma of 0.005
 C31-C35B \\sim C33-C35B
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C35A \\sim C36A \\sim C37A \\sim C38A \\sim C39A \\sim C40A \\sim C35B \\sim
C36B \\sim C37B \\sim C38B \\sim C39B \\sim C40B: within 3A with sigma of 0.005
and sigma for terminal atoms of 0.01
C59 \\sim C60 \\sim C61: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Sof(C35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=
 Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40B)=1-FVAR(1)
 Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=FVAR(1)
 Fixed Sof: C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B)
5.b Me refined with riding coordinates:
 C59(H59A,H59B,H59C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C30(H30), C31(H31), C33(H33), C34(H34), C36A(H36A), C37A(H37A), C38A(H38A),
 C39A(H39A), C40A(H40A), C36B(H36B), C37B(H37B), C38B(H38B), C39B(H39B),
 C40B(H40B)
5.d Fitted hexagon refined as free rotating group:
 C35A(C36A,C37A,C38A,C39A,C40A), C35B(C36B,C37B,C38B,C39B,C40B)
;
_shelx_res_checksum              44123