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_7034935
_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(C29 H7 Au F17 N), C H2 Cl2'
_chemical_formula_sum            'C59 H16 Au2 Cl2 F34 N2'
_chemical_formula_weight         1863.57
_chemical_name_systematic        '[2-(2,4-difluorophenylpyridine-\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
_audit_creation_method
;
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                98.487(4)
_cell_angle_beta                 100.945(5)
_cell_angle_gamma                92.939(4)
_cell_formula_units_Z            1
_cell_length_a                   8.4911(4)
_cell_length_b                   10.3695(4)
_cell_length_c                   17.1054(11)
_cell_measurement_reflns_used    7759
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.8632
_cell_measurement_theta_min      2.8987
_cell_volume                     1457.63(13)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
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   27.00   54.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   57.0000   30.0000 18

  2 omega  -37.00  -10.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100   57.0000    0.0000 18

  3 omega  -29.00   10.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8100  -60.0000  108.5357 26

  4 omega    8.00   39.50   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   60.0000    1.3542 21

  5 omega  -42.00   49.50   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -60.0000    1.5786 61

  6 omega   -8.00   91.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   60.0000  -76.3460 66

  7 omega   -4.00   95.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   60.0000  149.4857 66

  8 omega   -6.00   75.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912   38.0000  120.0000 54

  9 omega  -55.00   47.00   1.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5912  -38.0000  150.0000 68
;
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0062626000
_diffrn_orient_matrix_UB_12      0.0105636000
_diffrn_orient_matrix_UB_13      -0.0404638000
_diffrn_orient_matrix_UB_21      0.0840941000
_diffrn_orient_matrix_UB_22      0.0170659000
_diffrn_orient_matrix_UB_23      0.0075348000
_diffrn_orient_matrix_UB_31      0.0133269000
_diffrn_orient_matrix_UB_32      -0.0664184000
_diffrn_orient_matrix_UB_33      -0.0116738000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0530
_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
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22202
_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         28.279
_diffrn_reflns_theta_min         2.905
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.271
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.262
_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    2.123
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.347
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0349
_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^)+(0.0318P)^2^+0.2629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6244
_reflns_number_total             7227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00405e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034935--7034939.cif.'
_cod_database_code               7034935
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C30-Cl1 = C30-Cl2A = C30-Cl2B
 1.78 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C30 \\sim Cl1 \\sim Cl2A \\sim Cl2B: within 3A with sigma of 0.005 and sigma
for terminal atoms of 0.01
4. Others
 Sof(H30C)=Sof(H30D)=Sof(Cl2B)=0.5*(1-FVAR(2))
 Sof(H30A)=Sof(H30B)=Sof(Cl2A)=0.5*FVAR(2)
 Fixed Sof: C30(0.5) Cl1(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30(H30C,H30D)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C22(H22), C26(H26), C28(H28), C29(H29)
;
_shelx_res_checksum              76940