Divergent catalytic behaviors of assembled organogold(i) clusters derived from enyne cyclization.
Liu, Qian; Zhai, Xiao-Yi; Jian, Rui-Jun; Zhao, Liang; Chemical science 15 (2024) 11311–11320; doi:10.1039/d4sc01618a

data_1571983
_publ_section_title
;
 Divergent catalytic behaviors of assembled organogold(i) clusters derived
 from enyne cyclization.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11311
_journal_page_last               11320
_journal_paper_doi               10.1039/d4sc01618a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'C172 H130 Au11 P6, 3(C2 F6 N O4 S2), 4[CH3CH2OCH2CH3]'
_chemical_formula_sum            'C194 H170 Au11 F18 N3 O16 P6 S6'
_chemical_formula_weight         5686.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-02-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.17 svn.r577a77a9 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-06 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.4994(3)
_cell_length_b                   19.4956(2)
_cell_length_c                   33.2461(3)
_cell_measurement_reflns_used    37407
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      75.2290
_cell_measurement_theta_min      4.0130
_cell_volume                     18784.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_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   -113.00 -29.00   1.00    5.78    --  -41.81 -57.00  60.00   84
  2  \w    -67.00  34.00   1.00    5.78    --  -41.81  77.00-180.00  101
  3  \w      0.00  74.00   1.00    5.78    --   41.81 -77.00 -30.00   74
  4  \w     16.00 114.00   1.00    5.78    --   41.81  57.00 -60.00   98
  5  \w     38.00 126.00   1.00   20.63    --  109.96 -45.00   0.00   88
  6  \w    108.00 165.00   1.00   20.63    --  109.96  45.00   0.00   57
  7  \w     38.00  73.00   1.00   20.63    --  109.96 -77.00-180.00   35
  8  \w     96.00 130.00   1.00   20.63    --  109.96 -61.00  30.00   34
  9  \w     72.00 111.00   1.00   20.63    --  109.96-125.00-150.00   39
 10  \w    136.00 178.00   1.00   20.63    --  109.96  77.00  30.00   42
 11  \w     28.00  54.00   1.00   20.63    --  109.96 -95.00  60.00   26
 12  \w     28.00 106.00   1.00   20.63    --  109.96 -95.00-120.00   78
 13  \w     77.00 111.00   1.00   20.63    --  109.96-125.00   0.00   34
 14  \w     45.00 112.00   1.00   20.63    --  109.96 -45.00-120.00   67
 15  \w     28.00 106.00   1.00   20.63    --  109.96 -95.00  30.00   78
 16  \w     81.00 106.00   1.00   20.63    --  109.96 -95.00  60.00   25
 17  \w    146.00 171.00   1.00   20.63    --  109.96  77.00 -60.00   25
 18  \w     27.00 178.00   1.00   20.63    --  109.96   0.00 150.00  151
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            62834
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.464
_diffrn_reflns_theta_min         3.640
_exptl_absorpt_coefficient_mu    17.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_description       block
_exptl_crystal_F_000             10800
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.336
_refine_diff_density_min         -1.720
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         19076
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0342
_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^)+(0.0424P)^2^+130.8238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17707
_reflns_number_total             19076
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01618a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1571982--1571985.cif.'
_cod_original_cell_volume        18784.7(3)
_cod_database_code               1571983
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S00B-C6
 1.846 with sigma of 0.02
 F23-C6
 1.319 with sigma of 0.02
 F16-C6
 1.319 with sigma of 0.02
 C6-F9
 1.319 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F16, S00A, O01M, O029, C030, N14, F017, F023, F02F, S00B, O02Z, O11, C6, F9,
 F23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00R(H00R), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C014(H014),
 C015(H015), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E),
 C01G(H01G), C01I(H01I), C01J(H01J), C01N(H01N), C01O(H01O), C01P(H01P),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020), C021(H021), C022(H022),
 C024(H024), C025(H025), C026(H026), C027(H027), C028(H028), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02G(H02G), C02H(H02H),
 C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M), C02N(H02N),
 C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S), C02T(H02T),
 C02U(H02U), C02V(H02V), C02X(H02X), C02Y(H02Y), C031(H031)
;
_shelx_res_checksum              93618
_shelx_hkl_checksum              88655
_shelx_fab_checksum              54474
_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
;