Nano onions based on an amphiphilic Au<sub>3</sub>(pyrazolate)<sub>3</sub> complex.
Solea, Atena B.; Dermutas, Davide; Fadaei-Tirani, Farzaneh; Leanza, Luigi; Delle Piane, Massimo; Pavan, Giovanni M.; Severin, Kay; Nanoscale 17 (2025) 1007–1012; doi:10.1039/d4nr03901g

data_1573304
_publ_section_title
;
 Nano onions based on an amphiphilic
 Au<sub>3</sub>(pyrazolate)<sub>3</sub> complex.
;
_journal_issue                   2
_journal_name_full               Nanoscale
_journal_page_first              1007
_journal_page_last               1012
_journal_paper_doi               10.1039/d4nr03901g
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C36 H39 Au3 N6'
_chemical_formula_sum            'C36 H39 Au3 N6'
_chemical_formula_weight         1146.63
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                79.4971(16)
_cell_angle_beta                 83.0769(13)
_cell_angle_gamma                85.9397(13)
_cell_formula_units_Z            2
_cell_length_a                   5.92744(9)
_cell_length_b                   13.7395(3)
_cell_length_c                   20.7053(4)
_cell_measurement_reflns_used    13283
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      74.4220
_cell_measurement_theta_min      2.1720
_cell_volume                     1643.84(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.116a 64-bit (release 22-03-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.115a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.958
_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    -67.00 -33.00   0.50    1.00    --  -66.85 112.00  -3.00   68
  2  \w    -83.00 -58.00   0.50    1.00    --  -69.26 112.00  -3.00   50
  3  \w     45.00  86.00   0.50    1.00    --   69.46-112.00 -96.00   82
  4  \w     39.00  65.00   0.50    1.00    --   78.01-112.00 -96.00   52
  5  \w     72.00  97.00   0.50    1.00    --   78.01-112.00 -96.00   50
  6  \w     26.00  51.00   0.50    1.00    --   66.10-112.00 -96.00   50
  7  \w     43.00  92.00   0.50    1.00    --   66.10-125.00   0.00   98
  8  \w     28.00  57.00   0.50    1.00    --   66.10 -95.00 -60.00   58
  9  \w     30.00  56.00   0.50    1.00    --   66.10 -95.00  90.00   52
 10  \w     28.00  60.00   0.50    1.00    --   66.10 -95.00-180.00   64
 11  \w   -108.00 -69.00   0.50    1.00    --  -66.85 -15.00 150.00   78
 12  \w   -110.00 -42.00   0.50    1.00    --  -66.85 -15.00 -90.00  136
 13  \w    -70.00 -36.00   0.50    1.00    --  -66.85   0.00  90.00   68
 14  \w    -91.00 -65.00   0.50    1.00    --  -66.85 125.00  90.00   52
 15  \w    -68.00 -37.00   0.50    1.00    --  -66.85   0.00-120.00   62
 16  \w    -64.00 -38.00   0.50    1.00    --  -66.85 125.00  90.00   52
 17  \w   -111.00 -56.00   0.50    1.00    --  -66.85 -15.00  60.00  110
 18  \w    -61.00 -35.00   0.50    1.00    --  -66.85 -15.00 150.00   52
 19  \w    -71.00 -32.00   0.50    1.00    --  -69.26   0.00 -30.00   78
 20  \w    -66.00 -33.00   0.50    1.00    --  -69.26   0.00 120.00   66
 21  \w    -95.00 -35.00   0.50    1.00    --  -69.26 125.00  30.00  120
 22  \w    -67.00 -33.00   0.50    1.00    --  -69.26   0.00-180.00   68
 23  \w    -96.00 -60.00   0.50    1.00    --  -69.26 125.00 150.00   72
 24  \w     33.00  58.00   0.50    1.00    --   69.46 -95.00  30.00   50
 25  \w     36.00  96.00   0.50    1.00    --   69.46-125.00  30.00  120
 26  \w     32.00  57.00   0.50    1.00    --   69.46 -95.00-150.00   50
 27  \w     32.00  57.00   0.50    1.00    --   69.46 -95.00-180.00   50
 28  \w     47.00  95.00   0.50    1.00    --   69.46-125.00-180.00   96
 29  \w    -70.00 -38.00   0.50    1.00    --  -74.75 143.00-153.95   64
 30  \w   -113.00 -87.00   0.50    1.00    --  -74.75 142.00 171.77   52
 31  \w   -110.00 -84.00   0.50    1.00    --  -74.75 143.00-153.95   52
 32  \w    -74.00 -49.00   0.50    1.00    --  -74.75 143.00-134.13   50
 33  \w     79.00 104.00   0.50    1.00    --   78.01-125.00   0.00   50
 34  \w     42.00 108.00   0.50    1.00    --   78.01   0.00  60.00  132
 35  \w     66.00 106.00   0.50    1.00    --   78.01   0.00 -60.00   80
 36  \w     41.00  83.00   0.50    1.00    --   78.01 -95.00  60.00   84
 37  \w     80.00 105.00   0.50    1.00    --   78.01-125.00  60.00   50
 38  \w     40.00  65.00   0.50    1.00    --   78.01-125.00  60.00   50
 39  \w     58.00 108.00   0.50    1.00    --   78.01  15.00-180.00  100
 40  \w     49.00  74.00   0.50    1.00    --   78.01 -95.00 -60.00   50
 41  \w     79.00 104.00   0.50    1.00    --   78.01-125.00 -90.00   50
 42  \w     59.00 105.00   0.50    1.00    --   78.01-125.00 150.00   92
 43  \w     38.00 105.00   0.50    1.00    --   78.01-125.00-120.00  134
 44  \w     80.00 105.00   0.50    1.00    --   78.01-125.00  30.00   50
 45  \w     53.00 118.00   0.50    1.00    --   78.01  15.00  60.00  130
 46  \w     43.00  70.00   0.50    1.00    --   78.01 -95.00 120.00   54
 47  \w     43.00  69.00   0.50    1.00    --   78.01-125.00  30.00   52
 48  \w     80.00 105.00   0.50    1.00    --   78.01-125.00 -60.00   50
 49  \w     80.00 105.00   0.50    1.00    --   78.01-125.00-180.00   50
 50  \w     39.00  65.00   0.50    1.00    --   78.01-125.00 -60.00   52
 51  \w     46.00  94.00   0.50    1.00    --   78.01   0.00-180.00   96
 52  \w     79.00 104.00   0.50    1.00    --   78.01-125.00 120.00   50
 53  \w     36.00  62.00   0.50    1.00    --   78.01-125.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0670500000
_diffrn_orient_matrix_UB_12      0.0633293000
_diffrn_orient_matrix_UB_13      0.0482223000
_diffrn_orient_matrix_UB_21      0.1470225000
_diffrn_orient_matrix_UB_22      0.0620016000
_diffrn_orient_matrix_UB_23      -0.0571222000
_diffrn_orient_matrix_UB_31      -0.2064130000
_diffrn_orient_matrix_UB_32      0.0719884000
_diffrn_orient_matrix_UB_33      -0.0144121000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26455
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.630
_diffrn_reflns_theta_min         2.183
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    24.942
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.030
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.115a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.317
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.550
_refine_diff_density_min         -1.663
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0498P)^2^+0.3822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5633
_reflns_number_total             6463
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr03901g3.cif
_cod_data_source_block           as245
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573304.cif.
;
_cod_database_code               1573304
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C36 H39 Au3 N6'
_shelx_estimated_absorpt_t_max   0.789
_shelx_estimated_absorpt_t_min   0.033
_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.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C18(H18A,H18B), C30(H30A,H30B)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              19682
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.566
_oxdiff_exptl_absorpt_empirical_full_min 0.485