Atomically precise rhodium-indium carbonyl nanoclusters: synthesis, characterization, crystal structure and electron-sponge features.
Bussoli, Guido; Boccalini, Alberto; Bortoluzzi, Marco; Cesari, Cristiana; Iapalucci, Maria Carmela; Funaioli, Tiziana; Scorzoni, Giorgia; Zacchini, Stefano; Ruggieri, Silvia; Femoni, Cristina; Nanoscale 16 (2024) 17852–17867; doi:10.1039/d4nr02922d

data_1572412
_publ_section_title
;
 Atomically precise rhodium-indium carbonyl nanoclusters: synthesis,
 characterization, crystal structure and electron-sponge features.
;
_journal_issue                   38
_journal_name_full               Nanoscale
_journal_page_first              17852
_journal_page_last               17867
_journal_paper_doi               10.1039/d4nr02922d
_journal_volume                  16
_journal_year                    2024
_chemical_formula_sum            'C34 H46 Cl3 In N2 O16 Rh6'
_chemical_formula_weight         1577.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-02 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5591(11)
_cell_length_b                   17.8943(10)
_cell_length_c                   13.8681(8)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    77(2)
_cell_measurement_theta_max      30.582
_cell_measurement_theta_min      2.373
_cell_volume                     4853.8(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      77(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CMOS AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCANS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            56365
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_type   'EMPIRICAL SADABS'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.620
_exptl_transmission_factor_min   0.530
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4429
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0104P)^2^+66.0455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3910
_reflns_number_total             4429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr02922d2.cif
_cod_data_source_block           Pnma
_cod_depositor_comments
'Adding full bibliography for 1572411--1572414.cif.'
_cod_database_code               1572412
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.553
_shelx_estimated_absorpt_t_max   0.644
_shelx_res_checksum              9534
_shelx_hkl_checksum              15534