New homoleptic gold carbene complexes via Ag‒Au transmetalation: synthesis and application of [Au(diNHC)2]3+ cations as 1H-NMR and UV-vis halide sensors
Baron, Marco; Dall’Anese, Anna; Miolato, Alessandro; Cairoli, Maddalena L. C.; Di Marco, Valerio; Graiff, Claudia; Pöthig, Alexander; Tubaro, Cristina; New Journal of Chemistry 44 (2020) 5343–5353; doi:10.1039/C9NJ05809E

data_7059388
_publ_section_title
;
 New homoleptic gold carbene complexes via Ag--Au transmetalation:
 synthesis and application of [Au(diNHC)2]3+ cations as 1H-NMR and UV-vis
 halide sensors
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5343
_journal_page_last               5353
_journal_paper_doi               10.1039/C9NJ05809E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C42 H44 Au B2 Br F8 N12 O'
_chemical_formula_weight         1183.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-11-11 deposited with the CCDC.	2020-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                95.188(5)
_cell_angle_beta                 100.081(4)
_cell_angle_gamma                92.521(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4565(5)
_cell_length_b                   12.7075(7)
_cell_length_c                   15.2901(9)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     2368.7(2)
_computing_cell_refinement       'APEX-3 (2015)'
_computing_data_collection       'APEX-3 (2015)'
_computing_data_reduction        'SAINT (2015)'
_computing_molecular_graphics    'Mercury CSD 3.10.1'
_computing_publication_material
'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0549
_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       -15
_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            27486
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.359
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.028
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS'
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.678
_refine_diff_density_min         -2.332
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9313
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0909P)^2^+5.9620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7766
_reflns_number_total             9313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05809e2.cif
_cod_data_source_block           '[AuBr(L7)(L7O)](BF4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7059387--7059393.cif.

 Adding full bibliography for 7059387--7059393.cif.
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_cod_database_code               7059388
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              47968