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_7133298
_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            'C162 H243 Cu28 P3 S18'
_chemical_formula_weight         4639.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V88 by Daniel Kratzert, Freiburg 2022,
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                90
_cell_angle_beta                 91.255(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6220(11)
_cell_length_b                   39.5629(18)
_cell_length_c                   26.1094(12)
_cell_measurement_reflns_used    5228
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      68.448
_cell_measurement_theta_min      3.0585
_cell_volume                     20263.9(17)
_computing_cell_refinement       'SAINT V8.40C'
_computing_data_collection
'Bruker BIS V6.2.15/2021-03-15 && APEX4 2021.4-0'
_computing_data_reduction        'SAINT V8.40C'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      193(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.936
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            36264
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.568
_diffrn_reflns_theta_min         3.059
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.310
_exptl_absorpt_correction_T_max  0.320075
_exptl_absorpt_correction_T_min  0.115839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       block
_exptl_crystal_F_000             9440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.300
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1826
_refine_ls_number_reflns         36264
_refine_ls_number_restraints     4330
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1626
_refine_ls_R_factor_gt           0.1083
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+229.7444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2575
_refine_ls_wR_factor_ref         0.2931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21675
_reflns_number_total             36264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02085e2.cif
_cod_data_source_block           cu_20220110_ND_Cu3_0m_5_sq
_cod_depositor_comments
'Adding full bibliography for 7133297--7133298.cif.'
_cod_original_cell_volume        20264.0(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133298
_shelx_shelxl_version_number     2019/1
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              8574
_shelx_hkl_checksum              53150
_shelx_fab_checksum              35071