Synthesis, reactivity and catalytic activity of Au-PAd<sub>3</sub> complexes.
Voloshkin, Vladislav A.; Saab, Marina; Van Hecke, Kristof; Lau, Sii Hong; Carrow, Bradley P.; Nolan, Steven P.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13872–13879; doi:10.1039/d0dt03330h

data_7705581
_publ_section_title
;
 Synthesis, reactivity and catalytic activity of Au-PAd<sub>3</sub>
 complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13872
_journal_page_last               13879
_journal_paper_doi               10.1039/d0dt03330h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C31 H45 Au F3 O3 P S'
_chemical_formula_sum            'C31 H45 Au F3 O3 P S'
_chemical_formula_weight         782.67
_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             2020-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.375(3)
_cell_angle_beta                 101.684(3)
_cell_angle_gamma                101.124(3)
_cell_formula_units_Z            4
_cell_length_a                   12.1478(3)
_cell_length_b                   13.5300(4)
_cell_length_c                   18.3502(7)
_cell_measurement_reflns_used    23647
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      29.3360
_cell_measurement_theta_min      3.0600
_cell_volume                     2894.78(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -44.00  21.00   1.00   35.00    --  -11.11  77.00-150.00   65
  2  \w    -44.00  21.00   1.00   35.00    --  -11.11  77.00  90.00   65
  3  \w    -15.00  30.00   1.00   35.00    --  -11.11 -99.00 -30.00   45
  4  \w    -52.00  69.00   1.00   35.00    --  -11.11  19.00-120.00  121
  5  \w    -36.00  63.00   1.00   35.00    --  -11.11  38.00 -30.00   99
  6  \w    -18.00  83.00   1.00   35.00    --   10.17  57.00 -90.00  101
  7  \w    -18.00  83.00   1.00   35.00    --   10.17  57.00 150.00  101
  8  \w    -15.00  51.00   1.00   35.00    --   10.17 -99.00  90.00   66
  9  \w    -42.00 -17.00   1.00   35.00    --   10.17 -77.00   0.00   25
 10  \w    -85.00  13.00   1.00   35.00    --  -11.11 -38.00 -90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0160100000
_diffrn_orient_matrix_UB_12      -0.0166063000
_diffrn_orient_matrix_UB_13      0.0336466000
_diffrn_orient_matrix_UB_21      0.0524680000
_diffrn_orient_matrix_UB_22      -0.0168147000
_diffrn_orient_matrix_UB_23      0.0109708000
_diffrn_orient_matrix_UB_31      0.0262968000
_diffrn_orient_matrix_UB_32      0.0479842000
_diffrn_orient_matrix_UB_33      0.0175800000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            65512
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.694
_diffrn_reflns_theta_min         2.508
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.262
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_description       cube
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.516
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         14742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0295P)^2^+0.9620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11883
_reflns_number_total             14742
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt03330h2.cif
_cod_data_source_block           vl74-3
_cod_depositor_comments
'Adding full bibliography for 7705580--7705581.cif.'
_cod_original_cell_volume        2894.78(17)
_cod_database_code               7705581
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C31 H45 Au F3 O3 P S'
_shelx_estimated_absorpt_t_max   0.703
_shelx_estimated_absorpt_t_min   0.510
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C13(H13), C15(H15), C17(H17), C23(H23), C25(H25),
 C27(H27), C34(H34), C36(H36), C38(H38), C44(H44), C46(H46), C48(H48), C54(H54),
  C56(H56), C58(H58)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B),
 C19(H19A,H19B), C20(H20A,H20B), C22(H22A,H22B), C24(H24A,H24B), C26(H26A,H26B),
  C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C33(H33A,H33B), C35(H35A,
 H35B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C43(H43A,H43B), C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C53(H53A,H53B), C55(H55A,H55B), C57(H57A,H57B), C59(H59A,
 H59B), C60(H60A,H60B), C61(H61A,H61B)
;
_shelx_res_checksum              76365
_olex2_date_sample_data_collection 2020-02-15
_olex2_exptl_crystal_mounting_method 'mounted on a LithoLoop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.124
_oxdiff_exptl_absorpt_empirical_full_min 0.518