Structure, optical properties, and catalytic applications of alkynyl-protected M<sub>4</sub>Rh<sub>2</sub> (M = Ag/Au) nanoclusters with atomic precision: a comparative study.
Chen, Leyi; Sun, Fang; Shen, Quanli; Wang, Lei; Liu, Yonggang; Fan, Hao; Tang, Qing; Tang, Zhenghua; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01326j

data_7713233
_publ_section_title
;
 Structure, optical properties, and catalytic applications of
 alkynyl-protected M<sub>4</sub>Rh<sub>2</sub> (M = Ag/Au) nanoclusters
 with atomic precision: a comparative study.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01326j
_journal_year                    2023
_chemical_formula_sum            'C137 H78 Au4 F48 P2 Rh2'
_chemical_formula_weight         3691.62
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-08 deposited with the CCDC.	2023-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.3557(8)
_cell_angle_beta                 103.8441(8)
_cell_angle_gamma                115.4022(10)
_cell_formula_units_Z            2
_cell_length_a                   17.16177(18)
_cell_length_b                   17.24053(19)
_cell_length_c                   24.4066(2)
_cell_measurement_reflns_used    63046
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.0730
_cell_measurement_theta_min      2.3180
_cell_volume                     6284.74(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            183311
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.025
_diffrn_reflns_theta_min         2.241
_exptl_absorpt_coefficient_mu    5.057
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       needle
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.872
_refine_diff_density_min         -2.887
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2053
_refine_ls_number_reflns         33635
_refine_ls_number_restraints     2284
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0457P)^2^+17.2444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26010
_reflns_number_total             33635
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01326j2.cif
_cod_data_source_block           exp_2046_1_auto
_cod_original_cell_volume        6284.73(12)
_cod_database_code               7713233
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.863
_shelx_res_checksum              10327
_shelx_hkl_checksum              18346