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_7048989
_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         'C23 H9 Au F10 N2 [+ 0.5(C H2 Cl2]'
_chemical_formula_sum            'C23.5 H10 Au Cl F10 N2'
_chemical_formula_weight         742.75
_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             2018-09-21
_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                67.908(3)
_cell_angle_beta                 74.915(2)
_cell_angle_gamma                77.032(2)
_cell_formula_units_Z            2
_cell_length_a                   7.52154(19)
_cell_length_b                   12.3617(3)
_cell_length_c                   13.5748(4)
_cell_measurement_reflns_used    14008
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.5900
_cell_measurement_theta_min      2.9000
_cell_volume                     1117.85(6)
_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_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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   -108.00 -36.00   0.80   15.00    --  -19.29-178.00  30.00   90
  2  \w    -25.00  21.40   0.80   15.00    --  -19.29 -99.00 -90.00   58
  3  \w    -25.00  21.40   0.80   15.00    --  -19.29 -99.00  60.00   58
  4  \w     35.00 107.80   0.80   15.00    --   20.07 178.00 -60.00   91
  5  \w     -4.00  93.60   0.80   15.00    --   20.07  38.00  90.00  122
  6  \w    -21.00  99.00   0.80   15.00    --   20.07  19.00   0.00  150
  7  \w    -91.00   9.00   0.80   15.00    --  -19.29 -57.00 150.00  125
  8  \w    -25.00  60.60   0.80   15.00    --   20.07 -99.00 -60.00  107
  9  \w    -25.00  42.20   0.80   15.00    --   20.07 -99.00  60.00   84
 10  \w    -53.00  47.00   0.80   15.00    --   20.07 -57.00 -30.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0142135000
_diffrn_orient_matrix_UB_12      -0.0005653000
_diffrn_orient_matrix_UB_13      0.0539260000
_diffrn_orient_matrix_UB_21      0.0070228000
_diffrn_orient_matrix_UB_22      -0.0623862000
_diffrn_orient_matrix_UB_23      0.0193305000
_diffrn_orient_matrix_UB_31      0.0973776000
_diffrn_orient_matrix_UB_32      -0.0045460000
_diffrn_orient_matrix_UB_33      -0.0048677000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27592
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.821
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.800
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.156
_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            colourless
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_description       plate
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         6835
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.2112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0395
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6366
_reflns_number_total             6835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05034a2.cif
_cod_data_source_block           9_sq
_cod_depositor_comments
'Adding full bibliography for 7048983--7048998.cif.'
_cod_original_formula_sum        'C23.50 H10 Au Cl F10 N2'
_cod_database_code               7048989
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.647
_shelx_estimated_absorpt_t_min   0.154
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N2-H2A
 0.87 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11)
;
_shelx_res_checksum              98010
_shelx_fab_checksum              76370
_platon_squeeze_void_probe_radius 1.20
_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 1.401
_oxdiff_exptl_absorpt_empirical_full_min 0.692