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_4132463
_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 Cl0.95 F3 I0.05 N O P, F6 Sb'
_chemical_formula_sum            'C35 H44 Au Cl0.95 F9 I0.05 N O P Sb'
_chemical_formula_weight         1055.42
_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             2018-01-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                106.082(2)
_cell_angle_beta                 106.450(2)
_cell_angle_gamma                97.925(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0238(6)
_cell_length_b                   11.7115(7)
_cell_length_c                   16.7522(11)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.297
_cell_measurement_theta_min      2.180
_cell_volume                     1761.66(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_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 X8 APEX'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30660
_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         28.316
_diffrn_reflns_theta_min         1.344
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.166
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0841 before and 0.0407 after correction. The Ratio of minimum to maximum transmission is 0.7504. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_description       block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         2.624
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8761
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+5.8364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7880
_reflns_number_total             8761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04115_si_001.cif
_cod_data_source_block           spok96_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1761.65(19)
_cod_database_code               4132463
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.347
_shelx_estimated_absorpt_t_min   0.316
_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. Restrained distances
 Au1-Cl1
 2.45 with sigma of 0.001
 Au1-I1
 2.65 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(Au1) = Uanis(Cl1)
4. Others
 Fixed Sof: Cl1(0.95) I1(0.05)
5.a Ternary CH refined with riding coordinates:
 C28(H28), C32(H32), C30(H30), C22(H22), C18(H18), C25(H25)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C23(H23A,H23B), C27(H27A,H27B), C34(H34A,H34B), C35(H35A,
 H35B), C29(H29A,H29B), C011(H01A,H01B), C17(H17A,H17B), C24(H24A,H24B),
 C21(H21A,H21B), C31(H31A,H31B), C19(H19A,H19B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C14(H14), C4(H4), C13(H13), C11(H11), C3(H3), C6(H6), C7(H7)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              9787
_shelx_hkl_checksum              47785
_olex2_submission_special_instructions 'No special instructions were received'