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_7048986
_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         'C24 H7 Au F13 N'
_chemical_formula_sum            'C24 H7 Au F13 N'
_chemical_formula_weight         753.27
_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     dual
_audit_creation_date             2018-09-20
_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                116.3844(17)
_cell_angle_beta                 91.3367(13)
_cell_angle_gamma                93.6356(14)
_cell_formula_units_Z            2
_cell_length_a                   7.46347(12)
_cell_length_b                   12.3497(2)
_cell_length_c                   13.5523(2)
_cell_measurement_reflns_used    19564
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.7020
_cell_measurement_theta_min      2.9910
_cell_volume                     1114.91(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 5.1900
_diffrn_detector_type            Atlas
_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     34.00 106.80   0.80   15.00    --   19.62-178.00  60.00   91
  2  \w     -7.00  95.40   0.80   15.00    --   19.62  37.00-150.00  128
  3  \w    -57.00  45.40   0.80   15.00    --   19.62 -37.00  30.00  128
  4  \w     34.00 106.80   0.80   15.00    --   19.62-178.00 150.00   91
  5  \w    -80.00 -27.20   0.80   15.00    --  -20.40 131.00 104.00   66
  6  \w    -99.00  13.00   0.80   15.00    --  -20.40 -77.00 -90.00  140
  7  \w     -7.00  95.40   0.80   15.00    --   19.62  37.00  90.00  128
  8  \w    -20.00  61.60   0.80   15.00    --   19.62 -99.00 -90.00  102
  9  \w    -99.00 -56.60   0.80   15.00    --  -20.40 -77.00 120.00   53
 10  \w    -47.00  55.40   0.80   15.00    --  -20.40  37.00-150.00  128
;
_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      -0.0842099000
_diffrn_orient_matrix_UB_12      0.0201366000
_diffrn_orient_matrix_UB_13      0.0209988000
_diffrn_orient_matrix_UB_21      0.0388277000
_diffrn_orient_matrix_UB_22      0.0244589000
_diffrn_orient_matrix_UB_23      0.0546068000
_diffrn_orient_matrix_UB_31      0.0223527000
_diffrn_orient_matrix_UB_32      0.0559897000
_diffrn_orient_matrix_UB_33      -0.0013580000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0189
_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            27509
_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         30.506
_diffrn_reflns_theta_min         2.739
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.721
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.393
_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    2.244
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.084
_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     380
_refine_ls_number_reflns         6819
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0184
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0168P)^2^+0.7790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6455
_reflns_number_total             6819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05034a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7048983--7048998.cif.'
_cod_original_cell_volume        1114.91(4)
_cod_database_code               7048986
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.730
_shelx_estimated_absorpt_t_min   0.413
_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
3. Uiso/Uaniso restraints and constraints
F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(F1A) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F1B)
\\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F3B) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C11(H11)
;
_shelx_res_checksum              49734
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.820