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_4132464
_publ_section_title
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 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         'C45 H49 Au Cl0.85 I0.15 N O P, F6 Sb'
_chemical_formula_sum            'C45 H49 Au Cl0.85 F6 I0.15 N O P Sb'
_chemical_formula_weight         1132.70
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                101.463(3)
_cell_angle_beta                 101.135(3)
_cell_angle_gamma                100.103(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0424(11)
_cell_length_b                   12.0230(13)
_cell_length_c                   19.663(2)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.18
_cell_volume                     2225.8(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 v2016.1-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.452
_diffrn_reflns_theta_min         1.773
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.149
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_correction_T_min  0.5276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0699 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.8161.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       block
_exptl_crystal_F_000             1111
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.770
_refine_diff_density_min         -3.305
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+21.5819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7797
_reflns_number_total             9174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04115_si_001.cif
_cod_data_source_block           spok101_0m_a_sq
_cod_database_code               4132464
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.522
_shelx_estimated_absorpt_t_min   0.424
_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. Others
 Sof(I1)=1-FVAR(1)
 Sof(Cl1)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C25(H25), C21(H21), C15(H15), C11(H11), C23(H23), C13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C26(H26A,H26B), C20(H20A,H20B), C24(H24A,H24B), C16(H16A,
 H16B), C27(H27A,H27B), C28(H28A,H28B), C22(H22A,H22B), C14(H14A,H14B),
 C18(H18A,H18B), C17(H17A,H17B), C12(H12A,H12B)
3.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C31(H31), C34(H34), C43(H43), C7(H7), C35(H35), C42(H42), C6(H6),
 C4(H4), C5(H5), C41(H41), C36(H36), C37(H37)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              57885
_shelx_hkl_checksum              50155
_shelx_fab_checksum              44630
_olex2_submission_special_instructions 'No special instructions were received'