CCC-NHC Au(iii) pincer complexes as a reliable platform for isolating elusive species.
Valdés, Hugo; Alpuente, Nora; Salvador, Pedro; Hashmi, A Stephen K; Ribas, Xavi; Chemical science 15 (2024) 17618–17628; doi:10.1039/d4sc02999b

data_1572738
_publ_section_title
;
 CCC-NHC Au(iii) pincer complexes as a reliable platform for isolating
 elusive species.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              17618
_journal_page_last               17628
_journal_paper_doi               10.1039/d4sc02999b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C28 H29 Au F N4, B F4, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C28.5 H30 Au B Cl F5 N4'
_chemical_formula_weight         766.79
_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'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.256(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.510(8)
_cell_length_b                   10.172(4)
_cell_length_c                   28.549(11)
_cell_measurement_reflns_used    4143
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.7899
_cell_measurement_theta_min      2.4654
_cell_volume                     5620(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3692
_diffrn_reflns_av_unetI/netI     0.2086
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            65021
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.13
_diffrn_reflns_theta_min         2.33
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.390
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.020
_refine_diff_density_min         -4.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         11115
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.2442
_refine_ls_R_factor_gt           0.1303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+525.0875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.3140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5839
_reflns_number_total             11115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02999b3.cif
_cod_data_source_block           NA1_32_HV_F
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572736--1572746.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C57 H60 Au2 B2 Cl2 F10 N8'
_cod_original_formula_weight         1533.58
_cod_original_formula_moiety         '2(C28 H29 Au F N4), 2(B F4), C H2 Cl2'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        5620.(4)
_cod_database_code               1572738
_shelx_res_checksum              45752
_shelx_hkl_checksum              34435