Oxidative addition of Si-H bonds to metal-decorated Zintl clusters [Hyp<sub>3</sub>Ge<sub>9</sub>Ir(CO)PR<sub>3</sub>] (R = Ph, <sup><i>p</i></sup>tolyl, Me).
Willeit, Nicole S.; Kratky, Tim; Hlukhyy, Viktor; Günther, Sebastian; Fässler, Thomas F; Dalton transactions (Cambridge, England : 2003) 54 (2025) 10973–10983; doi:10.1039/d5dt01147g

data_7718911
_publ_section_title
;
 Oxidative addition of Si-H bonds to metal-decorated Zintl clusters
 [Hyp<sub>3</sub>Ge<sub>9</sub>Ir(CO)PR<sub>3</sub>] (R = Ph,
 <sup><i>p</i></sup>tolyl, Me).
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10973
_journal_page_last               10983
_journal_paper_doi               10.1039/d5dt01147g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H96 Ge9 Ir O P Si12, 0.75[C7H8]'
_chemical_formula_sum            'C51.25 H102 Ge9 Ir O P Si12'
_chemical_formula_weight         1947.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.660(3)
_cell_length_b                   25.280(5)
_cell_length_c                   21.630(4)
_cell_measurement_reflns_used    28775
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      1.98
_cell_volume                     8153(3)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Diamond 3.2k'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51196
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.978
_diffrn_source                   'Genix 3D HF Mo'
_exptl_absorpt_coefficient_mu    5.119
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       plate
_exptl_crystal_F_000             3862
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         18581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0536P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1266
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10021
_reflns_number_total             18581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01147g2.cif
_cod_data_source_block           IrGe9Si12OPC46H96
_cod_depositor_comments
'Adding full bibliography for 7718911--7718912.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718911
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              44487
_shelx_hkl_checksum              450
_shelx_fab_checksum              82356