"Visualizing" the partially reversible conversion of gold nanoclusters <i>via</i> the Au<sub>23</sub>(S-<i>c</i>-C<sub>6</sub>H<sub>11</sub>)<sub>17</sub> intermediate.
Gratious, Saniya; Afreen, ?; Mahal, Eti; Thomas, Jibin; Saha, Shubhadeep; Nair, Akhil S.; Adarsh, K. V.; Pathak, Biswarup; Mandal, Sukhendu; Chemical science 15 (2024) 9823–9829; doi:10.1039/d4sc01225a

data_1571649
_publ_section_title
;
 "Visualizing" the partially reversible conversion of gold nanoclusters
 <i>via</i> the
 Au<sub>23</sub>(S-<i>c</i>-C<sub>6</sub>H<sub>11</sub>)<sub>17</sub>
 intermediate.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              9823
_journal_page_last               9829
_journal_paper_doi               10.1039/d4sc01225a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C108 H72 Au25 F18 S18'
_chemical_formula_sum            'C108 H72 Au25 F18 S18'
_chemical_formula_weight         7212.89
_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_method           SHELXL-2019/1
_audit_update_record
;
2024-04-04 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.038(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.6682(14)
_cell_length_b                   17.7115(9)
_cell_length_c                   34.7181(18)
_cell_measurement_reflns_used    9231
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.6037
_cell_measurement_theta_min      2.3883
_cell_volume                     16661.1(15)
_computing.cell_refinement       'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing_data_collection
'Bruker APEX5 v2023.9-0'(Bruker AXS Inc., 2023)'
_computing.data_reduction        'SAINT V8.5.0.27 (Bruker AXS LLC, 2023)'
_computing.molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'APEX5 v2023.9-0 (Bruker AXS Inc., 2023)'
_computing.structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.39
_diffrn_detector_type            'Bruker PHOTON III C14'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement.device       'Bruker D8 QUEST'
_diffrn_measurement_device_type  'Four-circle Kappa diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            185497
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.079
_diffrn_source                   'microfocus sealed tube'
_diffrn_source.type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    22.190
_exptl_absorpt_correction_T_max  0.17
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.876
_exptl_crystal_description       block
_exptl_crystal_F_000             12580
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.125
_refine_diff_density_max         3.328
_refine_diff_density_min         -2.689
_refine_diff_density_rms         0.351
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         14690
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0254P)^2^+2154.7229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14179
_reflns_number_total             14690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc01225a2.cif
_cod_data_source_block           0061_260324_sg53a_b_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' 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 1571649.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1571649
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.060
_shelx_estimated_absorpt_t_max   0.168
_shelx_res_checksum              89236
_shelx_fab_checksum              76554