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_1572413
_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            'C54 H60 Cl4 In2 N2 O34 Rh12'
_chemical_formula_weight         2887.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_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                 95.836(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.3907(18)
_cell_length_b                   10.0530(11)
_cell_length_c                   22.894(2)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    76(2)
_cell_measurement_theta_max      31.540
_cell_measurement_theta_min      2.215
_cell_volume                     3981.8(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      76(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0801
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            46627
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    3.197
_exptl_absorpt_correction_type   'EMPIRICAL SADABS'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_transmission_factor_max   0.620
_exptl_transmission_factor_min   0.530
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.955
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0456P)^2^+87.3920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1326
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5621
_reflns_number_total             7002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nr02922d2.cif
_cod_data_source_block           P21n
_cod_depositor_comments
'Adding full bibliography for 1572411--1572414.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1572413
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.646
_shelx_res_checksum              74379
_shelx_hkl_checksum              73113