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_7048992
_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 O, C H2 Cl2'
_chemical_formula_sum            'C25 H9 Au Cl2 F13 N O'
_chemical_formula_weight         854.20
_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             2018-09-21
_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                99.6228(17)
_cell_angle_beta                 94.9371(16)
_cell_angle_gamma                95.3130(15)
_cell_formula_units_Z            2
_cell_length_a                   8.93520(16)
_cell_length_b                   11.1309(2)
_cell_length_c                   13.2328(3)
_cell_measurement_reflns_used    17915
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      31.9850
_cell_measurement_theta_min      2.6380
_cell_volume                     1285.07(4)
_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     -7.00  96.00   1.00   35.00    --   19.62  37.00   0.00  103
  2  \w    -62.00  66.00   1.00   35.00    --   19.62 -19.00 150.00  128
  3  \w    -14.00  98.00   1.00   35.00    --   19.62  77.00  90.00  112
  4  \w    -78.00 -23.00   1.00   35.00    --  -20.24 125.00-117.09   55
  5  \w    -76.00 -21.00   1.00   35.00    --  -20.24 122.00 149.42   55
  6  \w    -10.00  94.00   1.00   35.00    --   19.62  57.00-150.00  104
  7  \w    -57.00  46.00   1.00   35.00    --   19.62 -37.00   0.00  103
  8  \w    -20.00  62.00   1.00   35.00    --   19.62 -99.00 -30.00   82
  9  \w    -10.00  33.00   1.00   35.00    --   19.62  57.00 -30.00   43
 10  \w   -109.00 -55.00   1.00   35.00    --  -20.24 178.00 -30.00   54
;
_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      -0.0276991000
_diffrn_orient_matrix_UB_12      0.0312721000
_diffrn_orient_matrix_UB_13      0.0445972000
_diffrn_orient_matrix_UB_21      0.0428117000
_diffrn_orient_matrix_UB_22      -0.0333225000
_diffrn_orient_matrix_UB_23      0.0310679000
_diffrn_orient_matrix_UB_31      0.0618446000
_diffrn_orient_matrix_UB_32      0.0462518000
_diffrn_orient_matrix_UB_33      0.0057952000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31483
_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         30.507
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.050
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.442
_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    2.208
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.098
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         7838
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.8528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7320
_reflns_number_total             7838
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05034a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7048983--7048998.cif.'
_cod_database_code               7048992
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.378
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{N1A, C7B}
{N1B, C7A}
3. Restrained distances
 C12A-F1A \\sim C12A-F2A \\sim C12A-F3A \\sim C12B-F1B \\sim C12B-F2B \\sim
C12B-F3B
 with sigma of 0.01
 C25A-Cl1 \\sim C25A-Cl2A
 with sigma of 0.01
 C25B-Cl2B \\sim C25B-Cl1
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
F1A \\sim F1B: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01
F2A \\sim F2B: within 3A with sigma of 0.005 and sigma for terminal atoms of
0.01
C25A \\sim C25B: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.01
Cl2A \\sim Cl2B: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(N1A) = Uanis(C7B)
Uanis(N1B) = Uanis(C7A)
5. Others
 Sof(H1B)=Sof(C7B)=Sof(H8B)=Sof(H11)=Sof(C12B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=
 Sof(N1B)=Sof(O1B)=1-FVAR(1)
 Sof(H1A)=Sof(H4)=Sof(C7A)=Sof(H8A)=Sof(C12A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=
 Sof(N1A)=Sof(O1A)=FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(Cl2A)=1-FVAR(2)
 Sof(C25B)=Sof(H25C)=Sof(H25D)=Sof(Cl2B)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C25A(H25A,H25B), C25B(H25C,H25D)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1(H1B), C2(H2), C3(H3), C4(H4), C8(H8A), C8(H8B), C9(H9), C10(H10),
 C11(H11)
;
_shelx_res_checksum              13790
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.817