The constitutional dynamic chemistry of Au<sub>3</sub>(pyrazolate)<sub>3</sub> complexes.
Eren, Noga; Svecova, Renata; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Severin, Kay; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12818–12823; doi:10.1039/d5dt01613d

data_1575439
_publ_section_title
;
 The constitutional dynamic chemistry of
 Au<sub>3</sub>(pyrazolate)<sub>3</sub> complexes.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12818
_journal_page_last               12823
_journal_paper_doi               10.1039/d5dt01613d
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C25 H25 Au3 N6'
_chemical_formula_sum            'C25 H25 Au3 N6'
_chemical_formula_weight         1000.41
_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             2025-05-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-23 deposited with the CCDC.	2025-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                67.717(4)
_cell_angle_beta                 89.145(3)
_cell_angle_gamma                79.040(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6879(3)
_cell_length_b                   12.9988(6)
_cell_length_c                   13.7279(5)
_cell_measurement_reflns_used    6210
_cell_measurement_temperature    229.99(10)
_cell_measurement_theta_max      74.3670
_cell_measurement_theta_min      3.4470
_cell_volume                     1243.80(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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      229.99(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 0.992
_diffrn_measured_fraction_theta_max 0.951
_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    -64.00 -26.00   0.50    1.00    --  -66.84 125.00  60.00   76
  2  \w    -56.00 -28.00   0.50    1.00    --  -69.31 125.00   0.00   56
  3  \w    -88.00 -62.00   0.50    1.00    --  -69.31 125.00   0.00   52
  4  \w   -105.00 -58.00   0.50    1.00    --  -74.78 130.00 -33.07   94
  5  \w   -104.00 -73.00   0.50    1.00    --  -66.84   0.00 -90.00   62
  6  \w   -107.00 -82.00   0.50    1.00    --  -69.31   0.00  30.00   50
  7  \w    -99.00 -72.00   0.50    1.00    --  -66.84   0.00 120.00   54
  8  \w     35.00 100.00   0.50    1.00    --   66.21  15.00  60.00  130
  9  \w     42.00 102.00   0.50    1.00    --   66.21  15.00   0.00  120
 10  \w     47.00  81.00   0.50    1.00    --   78.10  15.00 -30.00   68
 11  \w     85.00 113.00   0.50    1.00    --   78.10  15.00 -30.00   56
 12  \w     77.00 114.00   0.50    1.00    --   69.48  15.00 -90.00   74
 13  \w     43.00  74.00   0.50    1.00    --   69.48  15.00 -90.00   62
 14  \w     51.00 118.00   0.50    1.00    --   78.10  15.00-150.00  134
 15  \w     64.00  90.00   0.50    1.00    --   78.10  15.00 -90.00   52
 16  \w     50.00 109.00   0.50    1.00    --   78.10  15.00  90.00  118
 17  \w     53.00  95.00   0.50    1.00    --   78.10  15.00 150.00   84
 18  \w     34.00  75.00   0.50    1.00    --   69.48 -95.00  90.00   82
 19  \w     29.00  55.00   0.50    1.00    --   69.48-125.00  30.00   52
 20  \w     42.00  96.00   0.50    1.00    --   69.48-125.00 -30.00  108
 21  \w     79.00 105.00   0.50    1.00    --   74.78-130.00-159.52   52
 22  \w     36.00  96.00   0.50    1.00    --   69.48-125.00-120.00  120
 23  \w     43.00 105.00   0.50    1.00    --   78.10-125.00-150.00  124
 24  \w     37.00  64.00   0.50    1.00    --   78.10-125.00 -60.00   54
 25  \w     58.00 105.00   0.50    1.00    --   78.10-125.00 -90.00   94
 26  \w     80.00 105.00   0.50    1.00    --   78.10-125.00   0.00   50
 27  \w     78.00 103.00   0.50    1.00    --   78.10-125.00 -60.00   50
 28  \w     39.00  72.00   0.50    1.00    --   78.10-125.00   0.00   66
 29  \w     49.00  75.00   0.50    1.00    --   69.48 -95.00 -60.00   52
 30  \w     33.00  71.00   0.50    1.00    --   69.48 -95.00   0.00   76
 31  \w     41.00 105.00   0.50    1.00    --   78.10-125.00  90.00  128
 32  \w     68.00 105.00   0.50    1.00    --   78.10-125.00 150.00   74
 33  \w     35.00  65.00   0.50    1.00    --   69.48 -95.00 150.00   60
 34  \w     42.00  67.00   0.50    1.00    --   78.10 -95.00  90.00   50
 35  \w     46.00  71.00   0.50    1.00    --   78.10 -95.00 -30.00   50
 36  \w     36.00  67.00   0.50    1.00    --   66.21 -95.00-120.00   62
;
_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      -0.1501435000
_diffrn_orient_matrix_UB_12      0.0253169000
_diffrn_orient_matrix_UB_13      0.0681705000
_diffrn_orient_matrix_UB_21      -0.0593602000
_diffrn_orient_matrix_UB_22      -0.1107915000
_diffrn_orient_matrix_UB_23      0.0123641000
_diffrn_orient_matrix_UB_31      0.1255410000
_diffrn_orient_matrix_UB_32      -0.0645596000
_diffrn_orient_matrix_UB_33      0.0998331000
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14885
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.670
_diffrn_reflns_theta_min         3.486
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    32.803
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    2.671
_exptl_crystal_description       needle
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.040
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+1.1251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3944
_reflns_number_total             4860
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01613d2.cif
_cod_data_source_block           rs-37-1
_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 1575436--1575439.cif.
;
_cod_database_code               1575439
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C25 H25 Au3 N6'
_shelx_estimated_absorpt_t_max   0.735
_shelx_estimated_absorpt_t_min   0.072
_diffrn_oxdiff_digest_hkl
;
012c2b187edac996a088eddc0f6a703f80f080
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              82287
_shelx_hkl_checksum              92159
_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 1.877
_oxdiff_exptl_absorpt_empirical_full_min 0.524