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_7048996
_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 H8 Au Cl3 F3 N'
_chemical_formula_sum            'C12 H8 Au Cl3 F3 N'
_chemical_formula_weight         526.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_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                90
_cell_angle_beta                 103.788(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5835(2)
_cell_length_b                   9.1319(2)
_cell_length_c                   17.6224(5)
_cell_measurement_reflns_used    13068
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      32.5190
_cell_measurement_theta_min      2.6770
_cell_volume                     1497.79(7)
_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 1.000
_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    -94.00   4.40   0.80   30.00    --  -19.29 -38.00-180.00  123
  2  \w    -25.00  21.40   0.80   30.00    --  -19.29 -99.00 -30.00   58
  3  \w   -108.00 -36.00   0.80   30.00    --  -19.29-178.00   0.00   90
  4  \w    -95.00  13.00   0.80   30.00    --  -19.29 -77.00-150.00  135
  5  \w    -91.00   9.00   0.80   30.00    --  -19.29 -57.00 -90.00  125
  6  \w    -44.00  54.40   0.80   30.00    --  -19.29  38.00-120.00  123
  7  \w     32.00 106.40   0.80   30.00    --   20.07-178.00 120.00   93
  8  \w    -87.00  -9.40   0.80   30.00    --  -19.29 144.00-113.61   97
  9  \w    -95.00 -61.40   0.80   30.00    --  -19.29 153.00  84.68   42
 10  \w    -94.00   4.40   0.80   30.00    --  -19.29 -38.00  60.00  123
;
_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      -0.0146140000
_diffrn_orient_matrix_UB_12      0.0748258000
_diffrn_orient_matrix_UB_13      -0.0094772000
_diffrn_orient_matrix_UB_21      0.0058847000
_diffrn_orient_matrix_UB_22      -0.0137144000
_diffrn_orient_matrix_UB_23      -0.0387359000
_diffrn_orient_matrix_UB_31      -0.0745494000
_diffrn_orient_matrix_UB_32      -0.0157147000
_diffrn_orient_matrix_UB_33      -0.0113130000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35634
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         2.380
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.376
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.339
_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    2.335
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4560
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+1.2801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3944
_reflns_number_total             4560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05034a2.cif
_cod_data_source_block           (3-CF3-ppy)AuCl3
_cod_depositor_comments
'Adding full bibliography for 7048983--7048998.cif.'
_cod_database_code               7048996
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.455
_shelx_estimated_absorpt_t_min   0.271
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-F1A \\sim C12-F1B \\sim C12-F2A \\sim C12-F2B \\sim C12-F3A \\sim C12-F3B
 with sigma of 0.005
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A \\sim F1B-F2B \\sim F2B-F3B \\sim F3B-F1B
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim F3A: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.01
F1B \\sim F2B \\sim F3B: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.01
4. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11)
;
_shelx_res_checksum              61436
_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 1.210
_oxdiff_exptl_absorpt_empirical_full_min 0.858