Towards blue emitting monocyclometalated gold(iii) complexes - synthesis, characterization and photophysical investigations.
Bachmann, Michael; Fessler, Reto; Blacque, Olivier; Venkatesan, Koushik; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7320–7330; doi:10.1039/c8dt05034a

data_7048995
_publ_section_title
;
 Towards blue emitting monocyclometalated gold(iii) complexes - synthesis,
 characterization and photophysical investigations.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7320
_journal_page_last               7330
_journal_paper_doi               10.1039/c8dt05034a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C12 H9 F3 N O, Au Cl4'
_chemical_formula_sum            'C12 H9 Au Cl4 F3 N O'
_chemical_formula_weight         578.97
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-24 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.035(2)
_cell_angle_beta                 94.660(2)
_cell_angle_gamma                95.709(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9515(2)
_cell_length_b                   9.0911(2)
_cell_length_c                   11.4209(3)
_cell_measurement_reflns_used    10644
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      76.4410
_cell_measurement_theta_min      3.9170
_cell_volume                     809.63(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -70.00  33.00   1.00    2.50    --  -40.89  57.00  30.00  103
  2  \w   -115.00 -11.00   1.00    2.50    --  -40.89 -57.00 120.00  104
  3  \w    -49.00  35.00   1.00    2.50    --  -40.89  37.00 -90.00   84
  4  \w     23.00  98.00   1.00    2.50    --   40.89-125.00 -60.00   75
  5  \w     23.00  98.00   1.00    2.50    --   40.89-125.00  90.00   75
  6  \w     35.00  91.00   1.00   10.00    --  113.00 -30.00-180.00   56
  7  \w     85.00 178.00   1.00   10.00    --  113.00  45.00  30.00   93
  8  \w     29.00 109.00   1.00   10.00    --  113.00 -94.00-120.00   80
  9  \w     85.00 178.00   1.00   10.00    --  113.00  45.00   0.00   93
 10  \w     29.00 109.00   1.00   10.00    --  113.00 -94.00-150.00   80
 11  \w     39.00 143.00   1.00   10.00    --  113.00 -61.00 -90.00  104
 12  \w     38.00  99.00   1.00   10.00    --  113.00 -45.00 120.00   61
 13  \w     35.00 116.00   1.00   10.00    --  113.00-111.00  30.00   81
 14  \w     35.00 116.00   1.00   10.00    --  113.00-111.00-150.00   81
 15  \w     82.00 178.00   1.00   10.00    --  113.00  30.00  90.00   96
 16  \w     29.00 109.00   1.00   10.00    --  113.00 -94.00 -90.00   80
 17  \w     35.00  91.00   1.00   10.00    --  113.00 -30.00  60.00   56
 18  \w     38.00  99.00   1.00   10.00    --  113.00 -45.00  60.00   61
 19  \w     29.00 109.00   1.00   10.00    --  113.00 -94.00  90.00   80
 20  \w     35.00 116.00   1.00   10.00    --  113.00-111.00 -30.00   81
 21  \w     38.00  99.00   1.00   10.00    --  113.00 -45.00-120.00   61
 22  \w     35.00 116.00   1.00   10.00    --  113.00-111.00-120.00   81
 23  \w     29.00 109.00   1.00   10.00    --  113.00 -94.00 120.00   80
 24  \w     82.00 178.00   1.00   10.00    --  113.00  30.00-150.00   96
 25  \w     35.00 116.00   1.00   10.00    --  113.00-111.00 -60.00   81
 26  \w     82.00 178.00   1.00   10.00    --  113.00  30.00 150.00   96
 27  \w     39.00 143.00   1.00   10.00    --  113.00 -61.00 -60.00  104
 28  \w     35.00  91.00   1.00   10.00    --  113.00 -30.00 -90.00   56
 29  \w     29.00 109.00   1.00   10.00    --  113.00 -94.00   0.00   80
 30  \w     35.00  91.00   1.00   10.00    --  113.00 -30.00   0.00   56
 31  \w     52.00 178.00   1.00   10.00    --  113.00  15.00   0.00  126
 32  \w     31.00 149.00   1.00   10.00    --  113.00 -84.00  32.62  118
 33  \w   -115.00 -47.00   1.00    2.50    --  -40.89 -57.00 -90.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0238416000
_diffrn_orient_matrix_UB_12      -0.0864988000
_diffrn_orient_matrix_UB_13      0.1058297000
_diffrn_orient_matrix_UB_21      0.1857330000
_diffrn_orient_matrix_UB_22      -0.0137223000
_diffrn_orient_matrix_UB_23      -0.0249935000
_diffrn_orient_matrix_UB_31      0.0566070000
_diffrn_orient_matrix_UB_32      0.1482976000
_diffrn_orient_matrix_UB_33      0.0831139000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_unetI/netI     0.0109
_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       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_min         3.927
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    23.447
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.081
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_description       prism
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.00336(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2953
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0239P)^2^+0.9370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0439
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2949
_reflns_number_total             2953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05034a2.cif
_cod_data_source_block           (4-OCF3-ppy)AuCl3
_cod_depositor_comments
'Adding full bibliography for 7048983--7048998.cif.'
_cod_original_cell_volume        809.63(4)
_cod_database_code               7048995
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.256
_shelx_estimated_absorpt_t_min   0.095
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N1-H1A
 0.87 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11)
;
_shelx_res_checksum              19844
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.812