Enhanced selectivity and stability towards CO<sub>2</sub> reduction of sub-5 nm Au NPs derived from supramolecular assembly.
Song, Xianmeng; Cao, Minna; Chen, Ruru; Wang, Huimin; Li, Hongfang; Cao, Rong; Chemical communications (Cambridge, England) 57 (2021) 2491–2494; doi:10.1039/d0cc08353d

data_7127852
_publ_section_title
;
 Enhanced selectivity and stability towards CO<sub>2</sub> reduction of
 sub-5 nm Au NPs derived from supramolecular assembly.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2491
_journal_page_last               2494
_journal_paper_doi               10.1039/d0cc08353d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety
'0.11(Au Cl4), 0.05(C48 H48 N32 O16), 0.43(H2 O), 0.01(H3 O3)'
_chemical_formula_sum            'C H Au Cl N O'
_chemical_formula_weight         275.44
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            168
_cell_length_a                   29.2990(12)
_cell_length_b                   29.2990(12)
_cell_length_c                   26.3901(14)
_cell_measurement_reflns_used    9508
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      27.1466
_cell_measurement_theta_min      2.2257
_cell_volume                     19619.0(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      185.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56238
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.227
_exptl_absorpt_coefficient_mu    31.891
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6150
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0643 after correction.
The Ratio of minimum to maximum transmission is 0.8248.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    3.917
_exptl_crystal_description       block
_exptl_crystal_F_000             19824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.344
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10030
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+106.5227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7402
_reflns_number_total             10030
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc08353d2.cif
_cod_data_source_block           mo_cb8au2_0m_a
_cod_depositor_comments
'Adding full bibliography for 7127851--7127853.cif.'
_cod_original_cell_volume        19619.0(19)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7127852
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.746
_shelx_estimated_absorpt_t_min   0.706
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H1B-H11A
 2.5 with sigma of 0.01
3. Others
 Fixed Sof: H13(0.33333)
4.a Free rotating group:
 O14(H14A,H14B), O11(H11A,H11B), O12(H12A,H12B), O13(H13), O1(H1A,H1B)
4.b Ternary CH refined with riding coordinates:
 C00W(H00W), C00Y(H00Y), C011(H011), C014(H014), C016(H016), C017(H017),
 C01A(H01E), C01B(H01F)
4.c Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C018(H01C,H01D), C01D(H01G,H01H), C01G(H01I,H01J), C01I(H01K,
 H01L), C01J(H01M,H01N), C01L(H01O,H01P), C01M(H01Q,H01R)
;
_shelx_res_checksum              244
_shelx_fab_checksum              70415
_olex2_submission_special_instructions 'No special instructions were received'