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_1575437
_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         'C35 H23 Au3 F6 N6'
_chemical_formula_sum            'C35 H23 Au3 F6 N6'
_chemical_formula_weight         1232.49
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-23
_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                90
_cell_angle_beta                 106.3013(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.8157(2)
_cell_length_b                   15.26469(13)
_cell_length_c                   16.01953(12)
_cell_measurement_reflns_used    21416
_cell_measurement_temperature    229.99(10)
_cell_measurement_theta_max      75.3950
_cell_measurement_theta_min      3.3020
_cell_volume                     6528.42(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.979
_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   -108.00 -73.00   0.50    0.20    --  -71.13   0.00  60.00   70
  2  \w   -102.00 -72.00   0.50    0.20    --  -64.88   0.00 -30.00   60
  3  \w   -101.00 -72.00   0.50    0.20    --  -64.88   0.00 -60.00   58
  4  \w   -101.00 -72.00   0.50    0.20    --  -64.88   0.00 -90.00   58
  5  \w   -106.00 -77.00   0.50    0.20    --  -71.13   0.00-150.00   58
  6  \w    -78.00 -40.00   0.50    0.20    --  -71.13 125.00 -30.00   76
  7  \w     48.00  94.00   0.50    0.20    --   79.75  16.00 -54.37   92
  8  \w     81.00 107.00   0.50    0.20    --   79.75  23.00-121.10   52
  9  \w     62.00  87.00   0.50    0.20    --   79.75   7.00-102.60   50
 10  \w     49.00 118.00   0.50    0.20    --   79.75  12.00  12.19  138
 11  \w     51.00  90.00   0.50    0.20    --   63.81  15.00  60.00   78
 12  \w     50.00  75.00   0.50    0.20    --   79.75  15.00 100.55   50
 13  \w     59.00 123.00   0.50    0.20    --   79.75  20.00 110.97  128
 14  \w     53.00  79.00   0.50    0.20    --   79.75   5.00 -47.72   52
 15  \w     36.00  61.00   0.50    0.20    --   79.75 -54.00-119.71   50
 16  \w     47.00  72.00   0.50    0.20    --   79.75 -71.00-103.77   50
 17  \w     43.00 116.00   0.50    0.20    --   79.75-139.00-103.44  146
 18  \w     45.00  70.00   0.50    0.20    --   79.75 -80.00   3.74   50
 19  \w     69.00  94.00   0.50    0.20    --   76.60-125.00   0.00   50
 20  \w     65.00  90.00   0.50    0.20    --   76.60-125.00 -30.00   50
 21  \w     78.00 103.00   0.50    0.20    --   76.60-125.00  60.00   50
 22  \w     60.00  99.00   0.50    0.20    --   76.60-125.00 120.00   78
 23  \w     72.00  99.00   0.50    0.20    --   76.60-125.00 150.00   54
 24  \w     37.00  62.00   0.50    0.20    --   76.60-125.00 150.00   50
 25  \w     53.00  95.00   0.50    0.20    --   76.60-125.00  30.00   84
 26  \w     48.00  74.00   0.50    0.20    --   75.72 -95.00  90.00   52
 27  \w     48.00  74.00   0.50    0.20    --   76.60 -95.00  60.00   52
 28  \w     38.00  84.00   0.50    0.20    --   75.72 -95.00   0.00   92
 29  \w     40.00  85.00   0.50    0.20    --   76.60 -95.00 -60.00   90
 30  \w     70.00  96.00   0.50    0.20    --   79.75-108.00 -79.58   52
 31  \w     35.00  63.00   0.50    0.20    --   63.81 -95.00 -90.00   56
 32  \w     41.00  66.00   0.50    0.20    --   76.60 -95.00-120.00   50
 33  \w     37.00  63.00   0.50    0.20    --   63.81 -95.00 -60.00   52
 34  \w     49.00  85.00   0.50    0.20    --   76.60 -95.00  30.00   72
 35  \w     26.00  51.00   0.50    0.20    --   63.81 -95.00  90.00   50
;
_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      0.0216076000
_diffrn_orient_matrix_UB_12      -0.0909661000
_diffrn_orient_matrix_UB_13      0.0315794000
_diffrn_orient_matrix_UB_21      0.0362925000
_diffrn_orient_matrix_UB_22      0.0073998000
_diffrn_orient_matrix_UB_23      -0.0567109000
_diffrn_orient_matrix_UB_31      0.0393068000
_diffrn_orient_matrix_UB_32      0.0431614000
_diffrn_orient_matrix_UB_33      0.0763034000
_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  0.0232
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33496
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.486
_diffrn_reflns_theta_min         3.311
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    25.475
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.129
_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    2.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0000108(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+7.4077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5893
_reflns_number_total             6628
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01613d2.cif
_cod_data_source_block           rs-29
_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               1575437
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C35 H23 Au3 F6 N6'
_shelx_estimated_absorpt_t_max   0.785
_shelx_estimated_absorpt_t_min   0.091
_diffrn_oxdiff_digest_hkl
;
01dbc894ab3b3d8fed40926ef06735c69741de
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_shelx_res_checksum              92603
_shelx_hkl_checksum              3503
_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 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.714