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_1575438
_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         'C15 H15 Au3 F6 N6'
_chemical_formula_sum            'C15 H15 Au3 F6 N6'
_chemical_formula_weight         984.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 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                90
_cell_angle_beta                 118.118(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5422(6)
_cell_length_b                   6.8158(3)
_cell_length_c                   13.1668(7)
_cell_measurement_reflns_used    8047
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      43.2030
_cell_measurement_theta_min      3.0720
_cell_volume                     992.73(11)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (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      140.00(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 0.999
_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     -8.00  28.00   0.50    2.00    --   -0.81  95.00 -86.96   72
  2  \w     -7.00  22.00   0.50    2.00    --   -0.81 100.00 -23.66   58
  3  \w     -3.00  24.00   0.50    2.00    --   -0.81  90.00  -8.59   54
  4  \w    -11.00  22.00   0.50    2.00    --   -0.81  99.00 101.49   66
  5  \w     -4.00  37.00   0.50    2.00    --  -10.00  22.00 -80.95   82
  6  \w    -19.00  13.00   0.50    2.00    --  -14.00  23.00 -94.94   64
  7  \w    -17.00  17.00   0.50    2.00    --   18.00 -28.00-137.57   68
  8  \w     -9.00  29.00   0.50    2.00    --   -0.81  25.00-174.77   76
;
_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      0.0416919000
_diffrn_orient_matrix_UB_12      -0.0381889000
_diffrn_orient_matrix_UB_13      -0.0171151000
_diffrn_orient_matrix_UB_21      -0.0486646000
_diffrn_orient_matrix_UB_22      -0.0307255000
_diffrn_orient_matrix_UB_23      -0.0531120000
_diffrn_orient_matrix_UB_31      0.0010199000
_diffrn_orient_matrix_UB_32      0.0918038000
_diffrn_orient_matrix_UB_33      -0.0249055000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12614
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.507
_diffrn_reflns_theta_min         3.084
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.183
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (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    3.293
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.102
_refine_diff_density_min         -1.422
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0202P)^2^+2.0254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2791
_reflns_number_total             3253
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01613d2.cif
_cod_data_source_block           rs-20-1_2
_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_original_cell_volume        992.72(10)
_cod_database_code               1575438
_shelx_shelxl_version_number     2019/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C15 H15 Au3 F6 N6'
_shelx_estimated_absorpt_t_max   0.665
_shelx_estimated_absorpt_t_min   0.042
_diffrn_oxdiff_ac3_digest_hkl    012ddcb25564f889061ffd2a1ca46b541f323a
_diffrn_oxdiff_digest_hkl
;
011b5566fe1f0accf2e3e892efe3d1fd9f799c
;
_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. Others
 Fixed Sof: H4B(0.5) H4C(0.5) H5A(0.5) H5B(0.5) H5C(0.5) H14A(0.5) H14B(0.5)
 H14C(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
3.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C12(H12)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_shelx_res_checksum              88661
_shelx_hkl_checksum              48952
_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 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.378