Ligand-enforced intimacy between a gold cation and a carbenium ion: impact on stability and reactivity
Litle, Elishua D.; Wilkins, Lewis C.; Gabbaï, François P.; Chemical Science 12 (2021) 3929–3936; doi:10.1039/D0SC05777K

data_1560020
_publ_section_title
;
 Ligand-enforced intimacy between a gold cation and a carbenium ion:
 impact on stability and reactivity
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              3929
_journal_page_last               3936
_journal_paper_doi               10.1039/D0SC05777K
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety
'O2.53 S0.61, C0.63 F1.04 O0.47 S0.39, C31 H22 O P, 1.96(F), 0.37(C)'
_chemical_formula_sum            'C32 H22 F3 O4 P S'
_chemical_formula_weight         590.52
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2020-04-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-16 deposited with the CCDC.	2021-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.536(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4114(4)
_cell_length_b                   15.7070(7)
_cell_length_c                   22.5898(11)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      70.14
_cell_measurement_theta_min      3.43
_cell_volume                     2627.1(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      109.98
_diffrn_detector                 'Bruker CMOS area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            34873
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.067
_diffrn_reflns_theta_min         3.428
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1127 before and 0.0702 after correction. The Ratio of minimum to maximum transmission is 0.7353. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0821
_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^)+(0.1339P)^2^+5.3550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2302
_refine_ls_wR_factor_ref         0.2373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4520
_reflns_number_total             4965
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc05777k2.cif
_cod_data_source_block           eli53a_0m_a
_cod_depositor_comments
'Adding full bibliography for 1560018--1560030.cif.'
_cod_database_code               1560020
_shelxl_version_number           2013-3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(S1A)=1-FVAR(1)
 Sof(S1)=FVAR(1)
 Sof(F2)=1-FVAR(2)
 Sof(F2A)=FVAR(2)
 Sof(O3A)=1-FVAR(3)
 Sof(O3)=FVAR(3)
 Sof(F1)=1-FVAR(4)
 Sof(F1A)=FVAR(4)
 Sof(C32A)=1-FVAR(5)
 Sof(C32)=FVAR(5)
 Sof(F3A)=1-FVAR(6)
 Sof(F3)=FVAR(6)
3.a Ternary CH refined with riding coordinates:
 C19(H19)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C28(H28), C29(H29), C30(H30), C31(H31)
;
_shelx_res_checksum              64047
_olex2_submission_special_instructions 'No special instructions were received'