Multiple neighboring active sites of an atomically precise copper nanocluster catalyst for efficient bond-forming reactions.
Ghosh, Atanu; Sagadevan, Arunachalam; Murugesan, Kathiravan; Nastase, Stefan Adrian F.; Maity, Bholanath; Bodiuzzaman, Mohammad; Shkurenko, Aleksander; Hedhili, Mohamed Nejib; Yin, Jun; Mohammed, Omar F.; Eddaoudi, Mohamed; Cavallo, Luigi; Rueping, Magnus; Bakr, Osman M.; Materials horizons 11 (2024) 2494–2505; doi:10.1039/d4mh00098f

data_1571163
_publ_section_title
;
 Multiple neighboring active sites of an atomically precise copper
 nanocluster catalyst for efficient bond-forming reactions.
;
_journal_issue                   10
_journal_name_full               'Materials horizons'
_journal_page_first              2494
_journal_page_last               2505
_journal_paper_doi               10.1039/d4mh00098f
_journal_volume                  11
_journal_year                    2024
_chemical_formula_moiety
'(Cu29 Cl4.69 (C4 H9 S)13.31 (C18 H15 P)4 1+), (C4 H9 O3 S 1-)'
_chemical_formula_sum            'C129.23 H188.77 Cl4.69 Cu29 O3 P4 S14.31'
_chemical_formula_weight         4381.90
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-31 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                94.177(2)
_cell_angle_beta                 107.105(2)
_cell_angle_gamma                103.932(2)
_cell_formula_units_Z            2
_cell_length_a                   20.0520(8)
_cell_length_b                   20.1859(8)
_cell_length_c                   24.6290(9)
_cell_measurement_reflns_used    9405
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      66.52
_cell_measurement_theta_min      2.40
_cell_volume                     9136.2(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_publication_material
'PublCIF. Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            237138
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        66.931
_diffrn_reflns_theta_max         66.931
_diffrn_reflns_theta_min         2.398
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  0.2709
_exptl_absorpt_correction_T_min  0.1432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1149 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.5286.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       prism
_exptl_crystal_F_000             4396
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2214
_refine_ls_number_reflns         31975
_refine_ls_number_restraints     1493
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0551
_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^)+(0.1019P)^2^+10.1178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26252
_reflns_number_total             31975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh00098f2.cif
_cod_data_source_block           Cu29
_cod_depositor_comments          'Adding full bibliography for 1571163.cif.'
_cod_database_code               1571163
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.338
_shelx_estimated_absorpt_t_max   0.366
_shelx_res_checksum              83599
_shelx_hkl_checksum              53838
_shelx_fab_checksum              9959