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_7127851
_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         '2(Au Cl4), C36 H36 N24 O12, 8(H2 O), 6(H O)'
_chemical_formula_sum            'C36 H58 Au2 Cl8 N24 O26'
_chemical_formula_weight         1920.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-15
_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                 93.264(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1425(9)
_cell_length_b                   16.4681(9)
_cell_length_c                   12.6844(7)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      0.746
_cell_measurement_theta_min      0.706
_cell_volume                     3366.5(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.342
_diffrn_reflns_theta_min         3.490
_exptl_absorpt_coefficient_mu    11.825
_exptl_absorpt_correction_T_max  27.67
_exptl_absorpt_correction_T_min  2.00
_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_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.453
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^+22.9426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3189
_reflns_number_total             3194
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc08353d2.cif
_cod_data_source_block           cu_cb6au04_0m_a
_cod_depositor_comments
'Adding full bibliography for 7127851--7127853.cif.'
_cod_database_code               7127851
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.384
_shelx_estimated_absorpt_t_min   0.331
_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
 H00H-H00J
 3 with sigma of 0.01
 H00H-H00K
 2.5 with sigma of 0.01
3. Others
 Fixed Sof: H00S(0.5)
4.a Free rotating group:
 O00F(H00H,H00I), O00O(H00J,H00K), O00Q(H00Q), O00S(H00S)
4.b Ternary CH refined with riding coordinates:
 C00G(H00G), C00N(H00N), C00R(H00R)
4.c Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00M(H00C,H00D), C00P(H00E,H00F)
;
_shelx_res_checksum              77324
_shelx_fab_checksum              43261
_olex2_submission_special_instructions 'No special instructions were received'