Nitrate electroreduction to ammonia catalysed by atomically precise Au<sub>28</sub>Cu<sub>12</sub> clusters.
Tang, Shisi; Song, Tongxin; Cai, Xiao; Ding, Weiping; Zhu, Yan; Chemical communications (Cambridge, England) 60 (2024) 7785–7788; doi:10.1039/d4cc02085e

data_7133297
_publ_section_title
;
 Nitrate electroreduction to ammonia catalysed by atomically precise
 Au<sub>28</sub>Cu<sub>12</sub> clusters.
;
_journal_issue                   60
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7785
_journal_page_last               7788
_journal_paper_doi               10.1039/d4cc02085e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C240 H152 Au28 Cl48 Cu12 P4 S24'
_chemical_formula_weight         11908.07
_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     direct
_audit_creation_method
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2024-04-29 deposited with the CCDC.	2024-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                86.596(2)
_cell_angle_beta                 78.050(2)
_cell_angle_gamma                88.550(2)
_cell_formula_units_Z            2
_cell_length_a                   22.0728(13)
_cell_length_b                   27.5087(14)
_cell_length_c                   27.5493(15)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.546
_cell_measurement_theta_min      2.2535
_cell_volume                     16334.9(16)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.1/2016-03-01'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0778
_diffrn_reflns_av_unetI/netI     0.1232
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119291
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.998
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    13.884
_exptl_absorpt_correction_T_max  0.2617
_exptl_absorpt_correction_T_min  0.0649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_description       block
_exptl_crystal_F_000             10824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         7.198
_refine_diff_density_min         -7.207
_refine_diff_density_rms         0.575
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3013
_refine_ls_number_reflns         57407
_refine_ls_number_restraints     8160
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0907
_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^)+(0.0858P)^2^+402.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2435
_reflns_Friedel_coverage         0.000
_reflns_number_gt                37983
_reflns_number_total             57407
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02085e2.cif
_cod_data_source_block           20210713li_zy_xjy_aucu_redo_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7133297--7133298.cif.'
_cod_database_code               7133297
_shelx_shelxl_version_number     2018/3
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              14074
_shelx_hkl_checksum              92979
_shelx_fab_checksum              51669