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_7048993
_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         'C44 H33 Au B F8 N'
_chemical_formula_sum            'C44 H33 Au B F8 N'
_chemical_formula_weight         935.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 92.0020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.19360(10)
_cell_length_b                   14.5075(2)
_cell_length_c                   21.3333(2)
_cell_measurement_reflns_used    28274
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      76.3990
_cell_measurement_theta_min      2.0460
_cell_volume                     3771.53(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 10.3801
_diffrn_detector_type            Atlas
_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    -96.00  -2.00   1.00    3.00    --  -40.76 125.00 -30.00   94
  2  \w   -117.00 -14.00   1.00    3.00    --  -40.76 -37.00   0.00  103
  3  \w    -96.00  -2.00   1.00    3.00    --  -40.76 125.00 150.00   94
  4  \w   -125.00 -79.00   1.00    3.00    --  -40.76 -88.00  13.00   46
  5  \w    -49.00  35.00   1.00    3.00    --  -40.76  37.00   0.00   84
  6  \w    -49.00  35.00   1.00    3.00    --  -40.76  37.00 -30.00   84
  7  \w   -117.00 -14.00   1.00    3.00    --  -40.76 -37.00-180.00  103
  8  \w     39.00 143.00   1.00   12.00    --  113.00 -61.00  30.00  104
  9  \w     38.00  99.00   1.00   12.00    --  113.00 -45.00-180.00   61
 10  \w     34.00 147.00   1.00   12.00    --  113.00 -77.00 -90.00  113
 11  \w     29.00 109.00   1.00   12.00    --  113.00 -94.00-150.00   80
 12  \w     35.00 116.00   1.00   12.00    --  113.00-111.00  60.00   81
 13  \w     35.00  91.00   1.00   12.00    --  113.00 -30.00-150.00   56
 14  \w     39.00 143.00   1.00   12.00    --  113.00 -61.00 -90.00  104
 15  \w     35.00  91.00   1.00   12.00    --  113.00 -30.00  30.00   56
 16  \w     82.00 178.00   1.00   12.00    --  113.00  30.00-120.00   96
 17  \w     35.00 116.00   1.00   12.00    --  113.00-111.00 -90.00   81
 18  \w     38.00  99.00   1.00   12.00    --  113.00 -45.00 -90.00   61
 19  \w     35.00  91.00   1.00   12.00    --  113.00 -30.00 -60.00   56
 20  \w     57.00 150.00   1.00   12.00    --  113.00 178.00 -90.00   93
 21  \w     35.00 116.00   1.00   12.00    --  113.00-111.00   0.00   81
 22  \w     29.00 109.00   1.00   12.00    --  113.00 -94.00  60.00   80
 23  \w     35.00 116.00   1.00   12.00    --  113.00-111.00  90.00   81
 24  \w     35.00 116.00   1.00   12.00    --  113.00-111.00 -60.00   81
 25  \w     85.00 178.00   1.00   12.00    --  113.00  45.00   0.00   93
 26  \w     29.00 109.00   1.00   12.00    --  113.00 -94.00 150.00   80
 27  \w     35.00  91.00   1.00   12.00    --  113.00 -30.00 120.00   56
 28  \w     35.00 116.00   1.00   12.00    --  113.00-111.00 150.00   81
 29  \w     35.00  91.00   1.00   12.00    --  113.00 -30.00 150.00   56
 30  \w     38.00  99.00   1.00   12.00    --  113.00 -45.00  30.00   61
 31  \w     24.00 120.00   1.00   12.00    --  113.00   0.00-120.00   96
;
_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      0.0353536000
_diffrn_orient_matrix_UB_12      -0.0969345000
_diffrn_orient_matrix_UB_13      -0.0207982000
_diffrn_orient_matrix_UB_21      0.0399369000
_diffrn_orient_matrix_UB_22      0.0405462000
_diffrn_orient_matrix_UB_23      -0.0619960000
_diffrn_orient_matrix_UB_31      0.1144680000
_diffrn_orient_matrix_UB_32      0.0160036000
_diffrn_orient_matrix_UB_33      0.0307700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            54592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.477
_diffrn_reflns_theta_min         3.627
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.962
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.423
_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    1.648
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.076
_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     530
_refine_ls_number_reflns         7708
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0261
_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^)+(0.0445P)^2^+3.2101P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7109
_reflns_number_total             7708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05034a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7048983--7048998.cif.'
_cod_database_code               7048993
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.796
_shelx_estimated_absorpt_t_min   0.362
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,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 F2A \\sim F3A \\sim F1B \\sim F2B \\sim F3B: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
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), C8(H8), C9(H9), C11(H11), C22(H22), C23(H23),
 C25(H25), C26(H26), C29(H29), C31(H31), C38(H38), C40(H40)
5.b Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C)
;
_shelx_res_checksum              20807
_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 1.355
_oxdiff_exptl_absorpt_empirical_full_min 0.724