Organometallic Gold(III) Reagents for Cysteine Arylation.
Messina, Marco S.; Stauber, Julia M.; Waddington, Mary A.; Rheingold, Arnold L.; Maynard, Heather D.; Spokoyny, Alexander M.; Journal of the American Chemical Society 140 (2018) 7065–7069; doi:10.1021/jacs.8b04115

data_4132461
_publ_section_title
;
 Organometallic Gold(III) Reagents for Cysteine Arylation.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7065
_journal_page_last               7069
_journal_paper_doi               10.1021/jacs.8b04115
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C35 H44 Au Cl0.86 F3 I0.14 N P, F6 Sb'
_chemical_formula_sum            'C35 H44 Au Cl0.86 F9 I0.14 N P Sb'
_chemical_formula_weight         1047.65
_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_date             2017-12-27
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                108.9020(10)
_cell_angle_beta                 99.9440(10)
_cell_angle_gamma                100.4260(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2214(4)
_cell_length_b                   11.5151(4)
_cell_length_c                   16.2248(6)
_cell_measurement_reflns_used    6377
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.46
_cell_volume                     1721.07(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_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    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23765
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.267
_diffrn_reflns_theta_min         1.916
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.358
_exptl_absorpt_correction_T_max  0.5633
_exptl_absorpt_correction_T_min  0.4649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0568 before and 0.0400 after correction. The Ratio of minimum to maximum transmission is 0.8253. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.688
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0209P)^2^+2.4523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7134
_reflns_number_total             8525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04115_si_001.cif
_cod_data_source_block           spok87_0m_a
_cod_database_code               4132461
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.399
_shelx_estimated_absorpt_t_min   0.296
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Cl1)
Uanis(Au1) = Uanis(Cl1)
Uanis(C1) = Uanis(C6)
3. Others
 Sof(I1)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C24(H24), C30(H30), C19(H19), C28(H28), C21(H21), C32(H32)
4.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C34(H34A,H34B), C16(H16A,H16B), C22(H22A,H22B), C18(H18A,
 H18B), C35(H35A,H35B), C25(H25A,H25B), C31(H31A,H31B), C29(H29A,H29B),
 C20(H20A,H20B), C33(H33A,H33B), C23(H23A,H23B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C13(H13), C11(H11), C5(H5), C2(H2), C3(H3), C10(H10)
4.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              31196
_shelx_hkl_checksum              97944
_olex2_submission_special_instructions 'No special instructions were received'